Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_dft
15 : USE basis_set_types, ONLY: basis_sort_default, &
16 : basis_sort_zet
17 : USE bibliography, ONLY: &
18 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
19 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
20 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
21 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
22 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
23 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
24 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
25 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
26 : Yin2017
27 : USE cp_output_handling, ONLY: add_last_numeric, &
28 : cp_print_key_section_create, &
29 : debug_print_level, &
30 : high_print_level, &
31 : low_print_level, &
32 : medium_print_level, &
33 : silent_print_level
34 : USE cp_spline_utils, ONLY: pw_interp, &
35 : spline3_nopbc_interp, &
36 : spline3_pbc_interp
37 : USE cp_units, ONLY: cp_unit_to_cp2k
38 : USE input_constants, ONLY: &
39 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
40 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
41 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
42 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
43 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
44 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
45 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
46 : diag_filter_matrix, diag_ot, diag_standard, dmft_model, do_admm_aux_exch_func_bee, &
47 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
48 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
49 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
50 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
51 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
52 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
53 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
54 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
55 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
56 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
57 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
58 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
59 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
60 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
61 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
62 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
63 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
64 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
65 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
66 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
67 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
68 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
69 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
70 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
71 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
72 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
73 : hf_model, high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
74 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
75 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
76 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
77 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
78 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
79 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
80 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
81 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
82 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
83 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
84 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
85 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
86 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
87 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
88 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
89 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
90 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
91 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
92 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
93 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, rsdft_model, &
94 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
95 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
96 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
97 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
98 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
99 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
100 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
101 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
102 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
103 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
104 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
105 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
106 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
107 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
108 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
109 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
110 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
111 : USE input_cp2k_almo, ONLY: create_almo_scf_section
112 : USE input_cp2k_distribution, ONLY: create_distribution_section
113 : USE input_cp2k_ec, ONLY: create_ec_section
114 : USE input_cp2k_exstate, ONLY: create_exstate_section
115 : USE input_cp2k_external, ONLY: create_ext_den_section, &
116 : create_ext_pot_section, &
117 : create_ext_vxc_section
118 : USE input_cp2k_field, ONLY: create_efield_section, &
119 : create_per_efield_section
120 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
121 : create_kpoints_section
122 : USE input_cp2k_loc, ONLY: create_localize_section, &
123 : print_wanniers
124 : USE input_cp2k_ls, ONLY: create_ls_scf_section
125 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
126 : create_neighbor_lists_section
127 : USE input_cp2k_poisson, ONLY: create_poisson_section
128 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
129 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
130 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
131 : create_xtb_control_section
132 : USE input_cp2k_transport, ONLY: create_transport_section
133 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
134 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
135 : create_xc_section
136 : USE input_keyword_types, ONLY: keyword_create, &
137 : keyword_release, &
138 : keyword_type
139 : USE input_section_types, ONLY: section_add_keyword, &
140 : section_add_subsection, &
141 : section_create, &
142 : section_release, &
143 : section_type
144 : USE input_val_types, ONLY: char_t, &
145 : integer_t, &
146 : lchar_t, &
147 : logical_t, &
148 : real_t
149 : USE kinds, ONLY: dp
150 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
151 : do_pw_grid_blocked_free, &
152 : do_pw_grid_blocked_true
153 : USE pw_spline_utils, ONLY: no_precond, &
154 : precond_spl3_1, &
155 : precond_spl3_2, &
156 : precond_spl3_3, &
157 : precond_spl3_aint, &
158 : precond_spl3_aint2
159 : USE qs_density_mixing_types, ONLY: create_mixing_section
160 : USE qs_fb_input, ONLY: create_filtermatrix_section
161 : USE qs_mom_types, ONLY: create_mom_section
162 : USE string_utilities, ONLY: newline, &
163 : s2a
164 : #include "./base/base_uses.f90"
165 :
166 : IMPLICIT NONE
167 : PRIVATE
168 :
169 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
170 :
171 : PUBLIC :: create_dft_section
172 : PUBLIC :: create_bsse_section, create_qs_section
173 : PUBLIC :: create_scf_section
174 : PUBLIC :: create_interp_section
175 : PUBLIC :: create_ddapc_restraint_section
176 : PUBLIC :: create_mgrid_section
177 : PUBLIC :: create_lrigpw_section
178 :
179 : CONTAINS
180 :
181 : ! **************************************************************************************************
182 : !> \brief creates the dft section
183 : !> \param section the section to be created
184 : !> \author fawzi
185 : ! **************************************************************************************************
186 8408 : SUBROUTINE create_dft_section(section)
187 : TYPE(section_type), POINTER :: section
188 :
189 : TYPE(keyword_type), POINTER :: keyword
190 : TYPE(section_type), POINTER :: subsection
191 :
192 8408 : CPASSERT(.NOT. ASSOCIATED(section))
193 : CALL section_create(section, __LOCATION__, name="DFT", &
194 : description="Parameter needed by LCAO DFT programs", &
195 8408 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
196 :
197 8408 : NULLIFY (keyword)
198 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
199 : description="Name of the basis set file, may include a path", &
200 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
201 : type_of_var=lchar_t, repeats=.TRUE., &
202 8408 : default_lc_val="BASIS_SET", n_var=1)
203 8408 : CALL section_add_keyword(section, keyword)
204 8408 : CALL keyword_release(keyword)
205 :
206 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
207 : description="Name of the pseudo potential file, may include a path", &
208 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
209 8408 : default_lc_val="POTENTIAL")
210 8408 : CALL section_add_keyword(section, keyword)
211 8408 : CALL keyword_release(keyword)
212 :
213 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
214 : variants=(/"RESTART_FILE_NAME"/), &
215 : description="Name of the wavefunction restart file, may include a path."// &
216 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
217 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
218 16816 : type_of_var=lchar_t)
219 8408 : CALL section_add_keyword(section, keyword)
220 8408 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create(keyword, __LOCATION__, &
223 : name="UKS", &
224 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
225 : "LSD", &
226 : "SPIN_POLARIZED"), &
227 : description="Requests a spin-polarized calculation using alpha "// &
228 : "and beta orbitals, i.e. no spin restriction is applied", &
229 : usage="LSD", &
230 : default_l_val=.FALSE., &
231 8408 : lone_keyword_l_val=.TRUE.)
232 8408 : CALL section_add_keyword(section, keyword)
233 8408 : CALL keyword_release(keyword)
234 : CALL keyword_create(keyword, __LOCATION__, &
235 : name="ROKS", &
236 : variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
237 : description="Requests a restricted open Kohn-Sham calculation", &
238 : usage="ROKS", &
239 : default_l_val=.FALSE., &
240 16816 : lone_keyword_l_val=.TRUE.)
241 8408 : CALL section_add_keyword(section, keyword)
242 8408 : CALL keyword_release(keyword)
243 : CALL keyword_create(keyword, __LOCATION__, &
244 : name="MULTIPLICITY", &
245 : variants=(/"MULTIP"/), &
246 : description="Two times the total spin plus one. "// &
247 : "Specify 3 for a triplet, 4 for a quartet, "// &
248 : "and so on. Default is 1 (singlet) for an "// &
249 : "even number and 2 (doublet) for an odd number "// &
250 : "of electrons.", &
251 : usage="MULTIPLICITY 3", &
252 16816 : default_i_val=0) ! this default value is just a flag to get the above
253 8408 : CALL section_add_keyword(section, keyword)
254 8408 : CALL keyword_release(keyword)
255 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
256 : description="The total charge of the system", &
257 : usage="CHARGE -1", &
258 8408 : default_i_val=0)
259 8408 : CALL section_add_keyword(section, keyword)
260 8408 : CALL keyword_release(keyword)
261 : CALL keyword_create(keyword, __LOCATION__, name="EXCITATIONS", &
262 : description="If excitations should be calculated", &
263 : usage="EXCITATIONS", &
264 : enum_c_vals=s2a("NONE", "TDLR", "TDDFPT"), &
265 : enum_i_vals=(/no_excitations, tddfpt_excitations, &
266 : tddfpt_excitations/), &
267 8408 : default_i_val=no_excitations)
268 8408 : CALL section_add_keyword(section, keyword)
269 8408 : CALL keyword_release(keyword)
270 :
271 : CALL keyword_create(keyword, __LOCATION__, &
272 : name="PLUS_U_METHOD", &
273 : description="Method employed for the calculation of the DFT+U contribution", &
274 : repeats=.FALSE., &
275 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
276 : enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
277 : enum_desc=s2a("Method based on Lowdin population analysis "// &
278 : "(computationally expensive, since the diagonalization of the "// &
279 : "overlap matrix is required, but possibly more robust than Mulliken)", &
280 : "Method based on Mulliken population analysis using the net AO and "// &
281 : "overlap populations (computationally cheap method)", &
282 : "Method based on Mulliken gross orbital populations (GOP)"), &
283 : n_var=1, &
284 : default_i_val=plus_u_mulliken, &
285 8408 : usage="METHOD Lowdin")
286 8408 : CALL section_add_keyword(section, keyword)
287 8408 : CALL keyword_release(keyword)
288 :
289 : CALL keyword_create(keyword, __LOCATION__, &
290 : name="RELAX_MULTIPLICITY", &
291 : variants=(/"RELAX_MULTIP"/), &
292 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
293 : "of alpha and beta MOs due to the initially "// &
294 : "defined multiplicity, but rather follow the Aufbau principle. "// &
295 : "A value greater than zero activates this option. "// &
296 : "Larger tolerance values increase the probability for a spin flip. "// &
297 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
298 : "Kohn-Sham (UKS) calculations.", &
299 : usage="RELAX_MULTIPLICITY 0.00001", &
300 : repeats=.FALSE., &
301 16816 : default_r_val=0.0_dp)
302 8408 : CALL section_add_keyword(section, keyword)
303 8408 : CALL keyword_release(keyword)
304 :
305 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
306 : description="Read the grid size for subcell generation in the construction of "// &
307 : "neighbor lists.", usage="SUBCELLS 1.5", &
308 8408 : n_var=1, default_r_val=2.0_dp)
309 8408 : CALL section_add_keyword(section, keyword)
310 8408 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
313 : description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
314 : "Options={small,medium,large,huge}", &
315 : usage="AUTO_BASIS {basis_type} {basis_size}", &
316 25224 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
317 8408 : CALL section_add_keyword(section, keyword)
318 8408 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, &
321 : name="SURFACE_DIPOLE_CORRECTION", &
322 : variants=s2a("SURFACE_DIPOLE", &
323 : "SURF_DIP"), &
324 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
325 : "the electrostatic potential with "// &
326 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
327 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
328 : usage="SURF_DIP", &
329 : default_l_val=.FALSE., &
330 : lone_keyword_l_val=.TRUE., &
331 16816 : citations=(/Bengtsson1999/))
332 8408 : CALL section_add_keyword(section, keyword)
333 8408 : CALL keyword_release(keyword)
334 :
335 : CALL keyword_create(keyword, __LOCATION__, &
336 : name="SURF_DIP_DIR", &
337 : description="Cartesian axis parallel to surface normal.", &
338 : enum_c_vals=s2a("X", "Y", "Z"), &
339 : enum_i_vals=(/1, 2, 3/), &
340 : enum_desc=s2a("Along x", "Along y", "Along z"), &
341 : n_var=1, &
342 : default_i_val=3, &
343 8408 : usage="SURF_DIP_DIR Z")
344 8408 : CALL section_add_keyword(section, keyword)
345 8408 : CALL keyword_release(keyword)
346 :
347 : CALL keyword_create(keyword, __LOCATION__, &
348 : name="SURF_DIP_POS", &
349 : description="This keyword assigns an user defined position in Angstroms "// &
350 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
351 : "The default value is -1.0_dp which appplies the correction at a position "// &
352 : "that has minimum electron density on the grid.", &
353 : usage="SURF_DIP_POS -1.0_dp", &
354 8408 : default_r_val=-1.0_dp)
355 8408 : CALL section_add_keyword(section, keyword)
356 8408 : CALL keyword_release(keyword)
357 :
358 : CALL keyword_create(keyword, __LOCATION__, &
359 : name="SURF_DIP_SWITCH", &
360 : description="WARNING: Experimental feature under development that will help the "// &
361 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
362 : "surface dipole correction is switched off if the calculation does not converge in "// &
363 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
364 : "The default value is .FALSE.", &
365 : usage="SURF_DIP_SWITCH .TRUE.", &
366 : default_l_val=.FALSE., &
367 8408 : lone_keyword_l_val=.TRUE.)
368 8408 : CALL section_add_keyword(section, keyword)
369 8408 : CALL keyword_release(keyword)
370 :
371 : CALL keyword_create(keyword, __LOCATION__, &
372 : name="CORE_CORR_DIP", &
373 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
374 : "correction is switched on, presence of this keyword will adjust electron "// &
375 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
376 : "The default value is .FALSE.", &
377 : usage="CORE_CORR_DIP .TRUE.", &
378 : default_l_val=.FALSE., &
379 8408 : lone_keyword_l_val=.TRUE.)
380 8408 : CALL section_add_keyword(section, keyword)
381 8408 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, &
384 : name="SORT_BASIS", &
385 : description="Sort basis sets according to a certain criterion. ", &
386 : enum_c_vals=s2a("DEFAULT", "EXP"), &
387 : enum_i_vals=(/basis_sort_default, basis_sort_zet/), &
388 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
389 : default_i_val=basis_sort_default, &
390 8408 : usage="SORT_BASIS EXP")
391 8408 : CALL section_add_keyword(section, keyword)
392 8408 : CALL keyword_release(keyword)
393 :
394 8408 : NULLIFY (subsection)
395 8408 : CALL create_scf_section(subsection)
396 8408 : CALL section_add_subsection(section, subsection)
397 8408 : CALL section_release(subsection)
398 :
399 8408 : CALL create_ls_scf_section(subsection)
400 8408 : CALL section_add_subsection(section, subsection)
401 8408 : CALL section_release(subsection)
402 :
403 8408 : CALL create_almo_scf_section(subsection)
404 8408 : CALL section_add_subsection(section, subsection)
405 8408 : CALL section_release(subsection)
406 :
407 8408 : CALL create_kg_section(subsection)
408 8408 : CALL section_add_subsection(section, subsection)
409 8408 : CALL section_release(subsection)
410 :
411 8408 : CALL create_ec_section(subsection)
412 8408 : CALL section_add_subsection(section, subsection)
413 8408 : CALL section_release(subsection)
414 :
415 8408 : CALL create_exstate_section(subsection)
416 8408 : CALL section_add_subsection(section, subsection)
417 8408 : CALL section_release(subsection)
418 :
419 8408 : CALL create_admm_section(subsection)
420 8408 : CALL section_add_subsection(section, subsection)
421 8408 : CALL section_release(subsection)
422 :
423 8408 : CALL create_qs_section(subsection)
424 8408 : CALL section_add_subsection(section, subsection)
425 8408 : CALL section_release(subsection)
426 :
427 8408 : CALL create_tddfpt_section(subsection)
428 8408 : CALL section_add_subsection(section, subsection)
429 8408 : CALL section_release(subsection)
430 :
431 8408 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
432 8408 : CALL section_add_subsection(section, subsection)
433 8408 : CALL section_release(subsection)
434 :
435 8408 : CALL create_xc_section(subsection)
436 8408 : CALL section_add_subsection(section, subsection)
437 8408 : CALL section_release(subsection)
438 :
439 8408 : CALL create_relativistic_section(subsection)
440 8408 : CALL section_add_subsection(section, subsection)
441 8408 : CALL section_release(subsection)
442 :
443 8408 : CALL create_sic_section(subsection)
444 8408 : CALL section_add_subsection(section, subsection)
445 8408 : CALL section_release(subsection)
446 :
447 8408 : CALL create_low_spin_roks_section(subsection)
448 8408 : CALL section_add_subsection(section, subsection)
449 8408 : CALL section_release(subsection)
450 :
451 8408 : CALL create_efield_section(subsection)
452 8408 : CALL section_add_subsection(section, subsection)
453 8408 : CALL section_release(subsection)
454 :
455 8408 : CALL create_per_efield_section(subsection)
456 8408 : CALL section_add_subsection(section, subsection)
457 8408 : CALL section_release(subsection)
458 :
459 8408 : CALL create_ext_pot_section(subsection)
460 8408 : CALL section_add_subsection(section, subsection)
461 8408 : CALL section_release(subsection)
462 :
463 8408 : CALL create_transport_section(subsection)
464 8408 : CALL section_add_subsection(section, subsection)
465 8408 : CALL section_release(subsection)
466 :
467 : ! ZMP sections to include the external density or v_xc potential
468 8408 : CALL create_ext_den_section(subsection)
469 8408 : CALL section_add_subsection(section, subsection)
470 8408 : CALL section_release(subsection)
471 :
472 8408 : CALL create_ext_vxc_section(subsection)
473 8408 : CALL section_add_subsection(section, subsection)
474 8408 : CALL section_release(subsection)
475 :
476 8408 : CALL create_poisson_section(subsection)
477 8408 : CALL section_add_subsection(section, subsection)
478 8408 : CALL section_release(subsection)
479 :
480 8408 : CALL create_kpoints_section(subsection)
481 8408 : CALL section_add_subsection(section, subsection)
482 8408 : CALL section_release(subsection)
483 :
484 8408 : CALL create_implicit_solv_section(subsection)
485 8408 : CALL section_add_subsection(section, subsection)
486 8408 : CALL section_release(subsection)
487 :
488 8408 : CALL create_density_fitting_section(subsection)
489 8408 : CALL section_add_subsection(section, subsection)
490 8408 : CALL section_release(subsection)
491 :
492 8408 : CALL create_xas_section(subsection)
493 8408 : CALL section_add_subsection(section, subsection)
494 8408 : CALL section_release(subsection)
495 :
496 8408 : CALL create_xas_tdp_section(subsection)
497 8408 : CALL section_add_subsection(section, subsection)
498 8408 : CALL section_release(subsection)
499 :
500 8408 : CALL create_localize_section(subsection)
501 8408 : CALL section_add_subsection(section, subsection)
502 8408 : CALL section_release(subsection)
503 :
504 8408 : CALL create_rtp_section(subsection)
505 8408 : CALL section_add_subsection(section, subsection)
506 8408 : CALL section_release(subsection)
507 :
508 8408 : CALL create_print_dft_section(subsection)
509 8408 : CALL section_add_subsection(section, subsection)
510 8408 : CALL section_release(subsection)
511 :
512 8408 : CALL create_sccs_section(subsection)
513 8408 : CALL section_add_subsection(section, subsection)
514 8408 : CALL section_release(subsection)
515 :
516 8408 : CALL create_active_space_section(subsection)
517 8408 : CALL section_add_subsection(section, subsection)
518 8408 : CALL section_release(subsection)
519 :
520 8408 : END SUBROUTINE create_dft_section
521 :
522 : ! **************************************************************************************************
523 : !> \brief Implicit Solvation Model
524 : !> \param section ...
525 : !> \author tlaino
526 : ! **************************************************************************************************
527 8408 : SUBROUTINE create_implicit_solv_section(section)
528 : TYPE(section_type), POINTER :: section
529 :
530 : TYPE(keyword_type), POINTER :: keyword
531 : TYPE(section_type), POINTER :: print_key, subsection
532 :
533 8408 : NULLIFY (keyword, subsection, print_key)
534 8408 : CPASSERT(.NOT. ASSOCIATED(section))
535 : CALL section_create(section, __LOCATION__, name="SCRF", &
536 : description="Adds an implicit solvation model to the DFT calculation."// &
537 : " Know also as Self Consistent Reaction Field.", &
538 8408 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
541 : description="Value of the dielectric constant outside the sphere", &
542 : usage="EPS_OUT <REAL>", &
543 8408 : default_r_val=1.0_dp)
544 8408 : CALL section_add_keyword(section, keyword)
545 8408 : CALL keyword_release(keyword)
546 :
547 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
548 : description="Maximum value of L used in the multipole expansion", &
549 : usage="LMAX <INTEGER>", &
550 8408 : default_i_val=3)
551 8408 : CALL section_add_keyword(section, keyword)
552 8408 : CALL keyword_release(keyword)
553 :
554 8408 : CALL create_sphere_section(subsection)
555 8408 : CALL section_add_subsection(section, subsection)
556 8408 : CALL section_release(subsection)
557 :
558 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
559 : description="Controls the printing basic info about the method", &
560 8408 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
561 8408 : CALL section_add_subsection(section, print_key)
562 8408 : CALL section_release(print_key)
563 :
564 8408 : END SUBROUTINE create_implicit_solv_section
565 :
566 : ! **************************************************************************************************
567 : !> \brief Create Sphere cavity
568 : !> \param section ...
569 : !> \author tlaino
570 : ! **************************************************************************************************
571 8408 : SUBROUTINE create_sphere_section(section)
572 : TYPE(section_type), POINTER :: section
573 :
574 : TYPE(keyword_type), POINTER :: keyword
575 : TYPE(section_type), POINTER :: subsection
576 :
577 8408 : NULLIFY (keyword, subsection)
578 8408 : CPASSERT(.NOT. ASSOCIATED(section))
579 : CALL section_create(section, __LOCATION__, name="SPHERE", &
580 : description="Treats the implicit solvent environment like a sphere", &
581 8408 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
582 :
583 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
584 : description="Value of the spherical cavity in the dielectric medium", &
585 : usage="RADIUS <REAL>", &
586 : unit_str="angstrom", &
587 8408 : type_of_var=real_t)
588 8408 : CALL section_add_keyword(section, keyword)
589 8408 : CALL keyword_release(keyword)
590 :
591 8408 : CALL create_center_section(subsection)
592 8408 : CALL section_add_subsection(section, subsection)
593 8408 : CALL section_release(subsection)
594 :
595 8408 : END SUBROUTINE create_sphere_section
596 :
597 : ! **************************************************************************************************
598 : !> \brief ...
599 : !> \param section ...
600 : !> \author tlaino
601 : ! **************************************************************************************************
602 8408 : SUBROUTINE create_center_section(section)
603 : TYPE(section_type), POINTER :: section
604 :
605 : TYPE(keyword_type), POINTER :: keyword
606 :
607 8408 : NULLIFY (keyword)
608 8408 : CPASSERT(.NOT. ASSOCIATED(section))
609 : CALL section_create(section, __LOCATION__, name="CENTER", &
610 : description="Defines the center of the sphere.", &
611 8408 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
612 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
613 : description="Coordinates of the center of the sphere", &
614 : usage="XYZ <REAL> <REAL> <REAL>", &
615 : unit_str="angstrom", &
616 8408 : type_of_var=real_t, n_var=3)
617 8408 : CALL section_add_keyword(section, keyword)
618 8408 : CALL keyword_release(keyword)
619 :
620 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
621 : description="Defines a list of atoms to define the center of the sphere", &
622 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
623 8408 : type_of_var=integer_t, n_var=-1)
624 8408 : CALL section_add_keyword(section, keyword)
625 8408 : CALL keyword_release(keyword)
626 :
627 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
628 : description="Defines the weight used to define the center of the sphere"// &
629 : " (if ATOM_LIST is provided)", &
630 : usage="WEIGHT (UNIT|MASS)", &
631 : enum_c_vals=(/"UNIT", "MASS"/), &
632 : enum_i_vals=(/weight_type_unit, weight_type_mass/), &
633 25224 : default_i_val=weight_type_unit)
634 8408 : CALL section_add_keyword(section, keyword)
635 8408 : CALL keyword_release(keyword)
636 :
637 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
638 : description="Specify if the center of the sphere should be fixed or"// &
639 : " allowed to move", &
640 : usage="FIXED <LOGICAL>", &
641 8408 : default_l_val=.TRUE.)
642 8408 : CALL section_add_keyword(section, keyword)
643 8408 : CALL keyword_release(keyword)
644 8408 : END SUBROUTINE create_center_section
645 :
646 : ! **************************************************************************************************
647 : !> \brief Create the print dft section
648 : !> \param section the section to create
649 : !> \author teo
650 : ! **************************************************************************************************
651 8408 : SUBROUTINE create_print_dft_section(section)
652 : TYPE(section_type), POINTER :: section
653 :
654 : TYPE(keyword_type), POINTER :: keyword
655 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
656 :
657 8408 : CPASSERT(.NOT. ASSOCIATED(section))
658 : CALL section_create(section, __LOCATION__, name="PRINT", &
659 : description="Section of possible print options in DFT code.", &
660 8408 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
661 :
662 8408 : NULLIFY (print_key, keyword, subsection)
663 :
664 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
665 : description="Controls the printing of the banner of the MM program", &
666 8408 : print_level=silent_print_level, filename="__STD_OUT__")
667 8408 : CALL section_add_subsection(section, print_key)
668 8408 : CALL section_release(print_key)
669 :
670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
671 : description="Controls the printing of a file with all basis sets used.", &
672 8408 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
673 8408 : CALL section_add_subsection(section, print_key)
674 8408 : CALL section_release(print_key)
675 :
676 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
677 : description="Controls the printing of the kinetic energy", &
678 8408 : print_level=high_print_level, filename="__STD_OUT__")
679 8408 : CALL section_add_subsection(section, print_key)
680 8408 : CALL section_release(print_key)
681 :
682 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
683 : description="Print all derivatives after the DFT calculation", &
684 8408 : print_level=high_print_level, filename="__STD_OUT__")
685 : CALL keyword_create(keyword, __LOCATION__, &
686 : name="ndigits", &
687 : description="Specify the number of digits used to print derivatives", &
688 8408 : default_i_val=6)
689 8408 : CALL section_add_keyword(print_key, keyword)
690 8408 : CALL keyword_release(keyword)
691 :
692 8408 : CALL section_add_subsection(section, print_key)
693 8408 : CALL section_release(print_key)
694 :
695 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
696 : description="Controls the printing of the neighbor lists", &
697 8408 : print_level=debug_print_level, filename="", unit_str="angstrom")
698 : CALL keyword_create(keyword, __LOCATION__, &
699 : name="sab_orb", &
700 : description="Activates the printing of the orbital "// &
701 : "orbital neighbor lists, "// &
702 : "i.e. the overlap neighbor lists", &
703 : default_l_val=.FALSE., &
704 8408 : lone_keyword_l_val=.TRUE.)
705 8408 : CALL section_add_keyword(print_key, keyword)
706 8408 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, &
709 : name="sab_aux_fit", &
710 : description="Activates the printing of the orbital "// &
711 : "orbital neighbor lists wavefunction fitting basis, "// &
712 : "i.e. the overlap neighbor lists", &
713 : default_l_val=.FALSE., &
714 8408 : lone_keyword_l_val=.TRUE.)
715 8408 : CALL section_add_keyword(print_key, keyword)
716 8408 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, &
719 : name="sab_aux_fit_vs_orb", &
720 : description="Activates the printing of the orbital "// &
721 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
722 : "and the orbital basis, i.e. the overlap neighbor lists", &
723 : default_l_val=.FALSE., &
724 8408 : lone_keyword_l_val=.TRUE.)
725 8408 : CALL section_add_keyword(print_key, keyword)
726 8408 : CALL keyword_release(keyword)
727 :
728 : CALL keyword_create(keyword, __LOCATION__, &
729 : name="sab_scp", &
730 : description="Activates the printing of the vdW SCP "// &
731 : "neighbor lists ", &
732 : default_l_val=.FALSE., &
733 8408 : lone_keyword_l_val=.TRUE.)
734 8408 : CALL section_add_keyword(print_key, keyword)
735 8408 : CALL keyword_release(keyword)
736 :
737 : CALL keyword_create(keyword, __LOCATION__, &
738 : name="sab_vdw", &
739 : description="Activates the printing of the vdW "// &
740 : "neighbor lists (from DFT, DFTB, SE), "// &
741 : "i.e. the dispersion neighbor lists", &
742 : default_l_val=.FALSE., &
743 8408 : lone_keyword_l_val=.TRUE.)
744 8408 : CALL section_add_keyword(print_key, keyword)
745 8408 : CALL keyword_release(keyword)
746 :
747 : CALL keyword_create(keyword, __LOCATION__, &
748 : name="sab_cn", &
749 : description="Activates the printing of the "// &
750 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
751 : default_l_val=.FALSE., &
752 8408 : lone_keyword_l_val=.TRUE.)
753 8408 : CALL section_add_keyword(print_key, keyword)
754 8408 : CALL keyword_release(keyword)
755 :
756 : CALL keyword_create(keyword, __LOCATION__, &
757 : name="sac_ae", &
758 : description="Activates the printing of the orbital "// &
759 : "nuclear attraction neighbor lists (erfc potential)", &
760 : default_l_val=.FALSE., &
761 8408 : lone_keyword_l_val=.TRUE.)
762 8408 : CALL section_add_keyword(print_key, keyword)
763 8408 : CALL keyword_release(keyword)
764 :
765 : CALL keyword_create(keyword, __LOCATION__, &
766 : name="sac_ppl", &
767 : description="Activates the printing of the orbital "// &
768 : "GTH-PPL neighbor lists (local part of the "// &
769 : "Goedecker-Teter-Hutter pseudo potentials)", &
770 : default_l_val=.FALSE., &
771 8408 : lone_keyword_l_val=.TRUE.)
772 8408 : CALL section_add_keyword(print_key, keyword)
773 8408 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create(keyword, __LOCATION__, &
776 : name="sap_ppnl", &
777 : description="Activates the printing of the orbital "// &
778 : "GTH-PPNL neighbor lists (non-local part of the "// &
779 : "Goedecker-Teter-Hutter pseudo potentials)", &
780 : default_l_val=.FALSE., &
781 8408 : lone_keyword_l_val=.TRUE.)
782 8408 : CALL section_add_keyword(print_key, keyword)
783 8408 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, &
786 : name="sap_oce", &
787 : description="Activates the printing of the orbital "// &
788 : "PAW-projector neighbor lists (only GAPW)", &
789 : default_l_val=.FALSE., &
790 8408 : lone_keyword_l_val=.TRUE.)
791 8408 : CALL section_add_keyword(print_key, keyword)
792 8408 : CALL keyword_release(keyword)
793 :
794 : CALL keyword_create(keyword, __LOCATION__, &
795 : name="sab_se", &
796 : description="Activates the printing of the two-center "// &
797 : "neighbor lists for Coulomb type interactions in NDDO ", &
798 : default_l_val=.FALSE., &
799 8408 : lone_keyword_l_val=.TRUE.)
800 8408 : CALL section_add_keyword(print_key, keyword)
801 8408 : CALL keyword_release(keyword)
802 :
803 : CALL keyword_create(keyword, __LOCATION__, &
804 : name="sab_lrc", &
805 : description="Activates the printing of the long-range SE correction "// &
806 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
807 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
808 8408 : CALL section_add_keyword(print_key, keyword)
809 8408 : CALL keyword_release(keyword)
810 :
811 : CALL keyword_create(keyword, __LOCATION__, &
812 : name="sab_tbe", &
813 : description="Activates the printing of the DFTB Ewald "// &
814 : "neighbor lists ", &
815 : default_l_val=.FALSE., &
816 8408 : lone_keyword_l_val=.TRUE.)
817 8408 : CALL section_add_keyword(print_key, keyword)
818 8408 : CALL keyword_release(keyword)
819 :
820 : CALL keyword_create(keyword, __LOCATION__, &
821 : name="sab_xtbe", &
822 : description="Activates the printing of the xTB sr-Coulomb "// &
823 : "neighbor lists ", &
824 : default_l_val=.FALSE., &
825 8408 : lone_keyword_l_val=.TRUE.)
826 8408 : CALL section_add_keyword(print_key, keyword)
827 8408 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, &
830 : name="sab_core", &
831 : description="Activates the printing of core interaction "// &
832 : "neighbor lists ", &
833 : default_l_val=.FALSE., &
834 8408 : lone_keyword_l_val=.TRUE.)
835 8408 : CALL section_add_keyword(print_key, keyword)
836 8408 : CALL keyword_release(keyword)
837 :
838 : CALL keyword_create(keyword, __LOCATION__, &
839 : name="sab_xb", &
840 : description="Activates the printing of XB interaction from (xTB) "// &
841 : "neighbor lists ", &
842 : default_l_val=.FALSE., &
843 8408 : lone_keyword_l_val=.TRUE.)
844 8408 : CALL section_add_keyword(print_key, keyword)
845 8408 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create(keyword, __LOCATION__, &
848 : name="sab_xtb_nonbond", &
849 : description="Activates the printing of nonbonded interaction from (xTB) "// &
850 : "neighbor lists ", &
851 : default_l_val=.FALSE., &
852 8408 : lone_keyword_l_val=.TRUE.)
853 8408 : CALL section_add_keyword(print_key, keyword)
854 8408 : CALL keyword_release(keyword)
855 :
856 : CALL keyword_create(keyword, __LOCATION__, &
857 : name="soo_list", &
858 : description="Activates the printing of RI orbital-orbital "// &
859 : "neighbor lists ", &
860 : default_l_val=.FALSE., &
861 8408 : lone_keyword_l_val=.TRUE.)
862 8408 : CALL section_add_keyword(print_key, keyword)
863 8408 : CALL keyword_release(keyword)
864 :
865 : CALL keyword_create(keyword, __LOCATION__, &
866 : name="sip_list", &
867 : description="Activates the printing of RI basis-projector interaction "// &
868 : "neighbor lists ", &
869 : default_l_val=.FALSE., &
870 8408 : lone_keyword_l_val=.TRUE.)
871 8408 : CALL section_add_keyword(print_key, keyword)
872 8408 : CALL keyword_release(keyword)
873 :
874 8408 : CALL section_add_subsection(section, print_key)
875 8408 : CALL section_release(print_key)
876 :
877 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
878 : description="Activates the printing of the subcells used for the "// &
879 : "generation of neighbor lists.", unit_str="angstrom", &
880 8408 : print_level=high_print_level, filename="__STD_OUT__")
881 8408 : CALL section_add_subsection(section, print_key)
882 8408 : CALL section_release(print_key)
883 :
884 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
885 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
886 8408 : print_level=debug_print_level, filename="__STD_OUT__")
887 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
888 : description="Print only the matrix data, not the row and column headers", &
889 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
890 8408 : CALL section_add_keyword(print_key, keyword)
891 8408 : CALL keyword_release(keyword)
892 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
893 : description="Specify the number of digits used to print the AO matrices", &
894 8408 : default_i_val=6)
895 8408 : CALL section_add_keyword(print_key, keyword)
896 8408 : CALL keyword_release(keyword)
897 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
898 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
899 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
900 8408 : CALL section_add_keyword(print_key, keyword)
901 8408 : CALL keyword_release(keyword)
902 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
903 : description="If the printkey is activated controls the printing of the density (P) matrix", &
904 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
905 8408 : CALL section_add_keyword(print_key, keyword)
906 8408 : CALL keyword_release(keyword)
907 :
908 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
909 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
910 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
911 8408 : CALL section_add_keyword(print_key, keyword)
912 8408 : CALL keyword_release(keyword)
913 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
914 : description="If the printkey is activated controls the printing of the kohn-sham matrix", &
915 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
916 8408 : CALL section_add_keyword(print_key, keyword)
917 8408 : CALL keyword_release(keyword)
918 : CALL keyword_create( &
919 : keyword, __LOCATION__, name="MATRIX_VXC", &
920 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
921 : "Only the GGA part for GPW is printed", &
922 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
923 8408 : CALL section_add_keyword(print_key, keyword)
924 8408 : CALL keyword_release(keyword)
925 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
926 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
927 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
928 8408 : CALL section_add_keyword(print_key, keyword)
929 8408 : CALL keyword_release(keyword)
930 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
931 : description="If the printkey is activated controls the printing of the overlap matrix", &
932 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
933 8408 : CALL section_add_keyword(print_key, keyword)
934 8408 : CALL keyword_release(keyword)
935 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
936 : description="Controls the printing of the [H,r] commutator matrix", &
937 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
938 8408 : CALL section_add_keyword(print_key, keyword)
939 8408 : CALL keyword_release(keyword)
940 :
941 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
942 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
943 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
944 8408 : CALL section_add_keyword(print_key, keyword)
945 8408 : CALL keyword_release(keyword)
946 : CALL keyword_create( &
947 : keyword, __LOCATION__, name="PSO", &
948 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
949 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
950 8408 : CALL section_add_keyword(print_key, keyword)
951 8408 : CALL keyword_release(keyword)
952 : CALL keyword_create( &
953 : keyword, __LOCATION__, name="EFG", &
954 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
955 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
956 8408 : CALL section_add_keyword(print_key, keyword)
957 8408 : CALL keyword_release(keyword)
958 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
959 : description="If the printkey is activated controls the printing of the potential energy matrix", &
960 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
961 8408 : CALL section_add_keyword(print_key, keyword)
962 8408 : CALL keyword_release(keyword)
963 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
964 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
965 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
966 8408 : CALL section_add_keyword(print_key, keyword)
967 8408 : CALL keyword_release(keyword)
968 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
969 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
970 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
971 8408 : CALL section_add_keyword(print_key, keyword)
972 8408 : CALL keyword_release(keyword)
973 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
974 : description="If the printkey is activated controls the printing of the w matrix", &
975 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
976 8408 : CALL section_add_keyword(print_key, keyword)
977 8408 : CALL keyword_release(keyword)
978 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
979 : description="If the printkey is activated controls the printing of the w matrix", &
980 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
981 8408 : CALL section_add_keyword(print_key, keyword)
982 8408 : CALL keyword_release(keyword)
983 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
984 : description="If the printkey is activated controls the printing "// &
985 : "of derivatives (for the matrixes that support this)", &
986 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
987 8408 : CALL section_add_keyword(print_key, keyword)
988 8408 : CALL keyword_release(keyword)
989 8408 : CALL section_add_subsection(section, print_key)
990 8408 : CALL section_release(print_key)
991 :
992 : CALL cp_print_key_section_create( &
993 : print_key, __LOCATION__, "MO", &
994 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
995 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
996 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
997 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
998 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
999 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
1000 8408 : print_level=high_print_level, filename="__STD_OUT__")
1001 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
1002 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
1003 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1004 8408 : CALL section_add_keyword(print_key, keyword)
1005 8408 : CALL keyword_release(keyword)
1006 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
1007 : variants=s2a("EIGENVALUES", "EIGVALS"), &
1008 : description="Print the MO energies (eigenvalues).", &
1009 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1010 8408 : CALL section_add_keyword(print_key, keyword)
1011 8408 : CALL keyword_release(keyword)
1012 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
1013 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
1014 : description="Print the MO coefficients (eigenvectors).", &
1015 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1016 8408 : CALL section_add_keyword(print_key, keyword)
1017 8408 : CALL keyword_release(keyword)
1018 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
1019 : variants=s2a("OCCNUMS"), &
1020 : description="Print the MO occupation numbers.", &
1021 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1022 8408 : CALL section_add_keyword(print_key, keyword)
1023 8408 : CALL keyword_release(keyword)
1024 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
1025 : variants=s2a("OCCNUMSTATS"), &
1026 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
1027 : " First logical toggles stats printing, first real is the occupied threshold.", &
1028 : type_of_var=char_t, n_var=-1, &
1029 : default_c_vals=[".FALSE.", "1.0E-6 "], &
1030 : lone_keyword_c_vals=[".TRUE."], &
1031 33632 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
1032 8408 : CALL section_add_keyword(print_key, keyword)
1033 8408 : CALL keyword_release(keyword)
1034 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1035 : description="Specify the number of digits used to print the MO information.", &
1036 8408 : default_i_val=6)
1037 8408 : CALL section_add_keyword(print_key, keyword)
1038 8408 : CALL keyword_release(keyword)
1039 : CALL keyword_create(keyword, __LOCATION__, &
1040 : name="MO_INDEX_RANGE", &
1041 : variants=s2a("MO_RANGE", "RANGE"), &
1042 : description="Print only the requested subset of MOs. The indices of the first and "// &
1043 : "the last MO have to be specified to define the range.", &
1044 : repeats=.FALSE., &
1045 : n_var=2, &
1046 : type_of_var=integer_t, &
1047 : default_i_vals=(/0, 0/), &
1048 8408 : usage="MO_INDEX_RANGE 10 15")
1049 8408 : CALL section_add_keyword(print_key, keyword)
1050 8408 : CALL keyword_release(keyword)
1051 8408 : CALL section_add_subsection(section, print_key)
1052 8408 : CALL section_release(print_key)
1053 :
1054 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
1055 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
1056 8408 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
1057 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1058 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1059 : usage="NDIGITS {int}", &
1060 8408 : default_i_val=3)
1061 8408 : CALL section_add_keyword(print_key, keyword)
1062 8408 : CALL keyword_release(keyword)
1063 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1064 : description="Representation of Gaussian-type orbitals", &
1065 : default_i_val=gto_spherical, &
1066 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1067 : enum_desc=s2a( &
1068 : "Cartesian Gaussian orbitals. Use with caution", &
1069 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1070 8408 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1071 8408 : CALL section_add_keyword(print_key, keyword)
1072 8408 : CALL keyword_release(keyword)
1073 8408 : CALL section_add_subsection(section, print_key)
1074 8408 : CALL section_release(print_key)
1075 :
1076 8408 : CALL create_mo_cubes_section(print_key)
1077 8408 : CALL section_add_subsection(section, print_key)
1078 8408 : CALL section_release(print_key)
1079 :
1080 8408 : CALL create_stm_section(print_key)
1081 8408 : CALL section_add_subsection(section, print_key)
1082 8408 : CALL section_release(print_key)
1083 :
1084 8408 : CALL create_wfn_mix_section(subsection)
1085 8408 : CALL section_add_subsection(section, subsection)
1086 8408 : CALL section_release(subsection)
1087 :
1088 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
1089 : description="Controls the printing of some gapw related information (debug).", &
1090 8408 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1091 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
1092 : description="If the printkey is activated controls if information on"// &
1093 : " the projectors is printed.", &
1094 8408 : print_level=debug_print_level, filename="__STD_OUT__")
1095 8408 : CALL section_add_subsection(subsection, print_key)
1096 8408 : CALL section_release(print_key)
1097 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
1098 : description="If the printkey is activated controls if information on rho0 is printed.", &
1099 8408 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
1100 8408 : CALL section_add_subsection(subsection, print_key)
1101 8408 : CALL section_release(print_key)
1102 8408 : CALL section_add_subsection(section, subsection)
1103 8408 : CALL section_release(subsection)
1104 :
1105 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
1106 : description="Controls the printing of dft control parameters.", &
1107 8408 : print_level=medium_print_level, filename="__STD_OUT__")
1108 8408 : CALL section_add_subsection(section, print_key)
1109 8408 : CALL section_release(print_key)
1110 :
1111 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
1112 : description="Controls the printing of kpoint information.", &
1113 8408 : print_level=medium_print_level, filename="__STD_OUT__")
1114 8408 : CALL section_add_subsection(section, print_key)
1115 8408 : CALL section_release(print_key)
1116 :
1117 8408 : NULLIFY (subsection)
1118 8408 : CALL create_bandstructure_section(subsection)
1119 8408 : CALL section_add_subsection(section, subsection)
1120 8408 : CALL section_release(subsection)
1121 :
1122 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
1123 : description="Controls the the checking and printing of and estimate "// &
1124 : "of the overlap matrix condition number", &
1125 8408 : print_level=debug_print_level, filename="__STD_OUT__")
1126 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
1127 : description="Calculate an estimate of the 1-norm condition number", &
1128 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1129 8408 : CALL section_add_keyword(print_key, keyword)
1130 8408 : CALL keyword_release(keyword)
1131 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
1132 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
1133 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1134 8408 : CALL section_add_keyword(print_key, keyword)
1135 8408 : CALL keyword_release(keyword)
1136 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
1137 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
1138 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1139 8408 : CALL section_add_keyword(print_key, keyword)
1140 8408 : CALL keyword_release(keyword)
1141 8408 : CALL section_add_subsection(section, print_key)
1142 8408 : CALL section_release(print_key)
1143 :
1144 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
1145 : description="Controls the printing of cube files with "// &
1146 : "the electronic density and, for LSD calculations, the spin density.", &
1147 8408 : print_level=high_print_level, filename="")
1148 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1149 : description="The stride (X,Y,Z) used to write the cube file "// &
1150 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1151 : " 1 number valid for all components.", &
1152 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1153 8408 : CALL section_add_keyword(print_key, keyword)
1154 8408 : CALL keyword_release(keyword)
1155 :
1156 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
1157 : description="Which parts of the density to include. In GAPW the electronic density "// &
1158 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
1159 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
1160 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
1161 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
1162 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
1163 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
1164 : "only contain the valence electron density.", &
1165 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
1166 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
1167 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
1168 : "Print (hard+soft) density. Only has an effect "// &
1169 : "if PAW atoms are present. NOTE: The total "// &
1170 : "in real space might exhibit unphysical features "// &
1171 : "like spikes due to the finite and thus "// &
1172 : "truncated g vector", &
1173 : "Print only the soft density"), &
1174 : enum_i_vals=(/e_dens_total_hard_approx, &
1175 : e_dens_total_density, &
1176 : e_dens_soft_density/), &
1177 8408 : default_i_val=e_dens_total_hard_approx)
1178 8408 : CALL section_add_keyword(print_key, keyword)
1179 8408 : CALL keyword_release(keyword)
1180 :
1181 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1182 : description="append the cube files when they already exist", &
1183 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1184 8408 : CALL section_add_keyword(print_key, keyword)
1185 8408 : CALL keyword_release(keyword)
1186 :
1187 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
1188 : description="It activates the print out of exponents and coefficients for the"// &
1189 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
1190 : " The resulting core dansities are needed to compute the form factors."// &
1191 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
1192 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
1193 : " In this case the keyword SOFT_DENSITY is enabled.", &
1194 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 8408 : CALL section_add_keyword(print_key, keyword)
1196 8408 : CALL keyword_release(keyword)
1197 :
1198 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
1199 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
1200 8408 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
1201 8408 : CALL section_add_keyword(print_key, keyword)
1202 8408 : CALL keyword_release(keyword)
1203 :
1204 8408 : CALL section_add_subsection(section, print_key)
1205 8408 : CALL section_release(print_key)
1206 :
1207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
1208 : description="Controls printing of cube files with "// &
1209 : "the total density (electrons+atomic core). Note that "// &
1210 : "the value of the total density is positive where the "// &
1211 : "electron density dominates and negative where the core is. "// &
1212 : "When GPW is enabled this will simply print the combined density "// &
1213 : "of the valence electrons and charge-balanced core. In GAPW the "// &
1214 : "electronic density (hard+soft plus a correction term) is printed "// &
1215 : "together with the charge-balanced core density to produce a complete "// &
1216 : "representation of the total density.", &
1217 8408 : print_level=high_print_level, filename="")
1218 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1219 : description="The stride (X,Y,Z) used to write the cube file "// &
1220 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1221 : " 1 number valid for all components.", &
1222 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1223 8408 : CALL section_add_keyword(print_key, keyword)
1224 8408 : CALL keyword_release(keyword)
1225 :
1226 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1227 : description="append the cube files when they already exist", &
1228 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1229 8408 : CALL section_add_keyword(print_key, keyword)
1230 8408 : CALL keyword_release(keyword)
1231 :
1232 8408 : CALL section_add_subsection(section, print_key)
1233 8408 : CALL section_release(print_key)
1234 :
1235 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
1236 : description="Controls the printing of a cube file with eletrostatic"// &
1237 : " potential generated by the total density (electrons+ions). It is"// &
1238 : " valid only for QS with GPW formalism."// &
1239 : " Note that by convention the potential has opposite sign than the expected physical one.", &
1240 8408 : print_level=high_print_level, filename="")
1241 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1242 : description="The stride (X,Y,Z) used to write the cube file "// &
1243 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1244 : " 1 number valid for all components.", &
1245 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1246 8408 : CALL section_add_keyword(print_key, keyword)
1247 8408 : CALL keyword_release(keyword)
1248 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1249 : description="append the cube files when they already exist", &
1250 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1251 8408 : CALL section_add_keyword(print_key, keyword)
1252 8408 : CALL keyword_release(keyword)
1253 :
1254 8408 : CALL section_add_subsection(section, print_key)
1255 8408 : CALL section_release(print_key)
1256 :
1257 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
1258 : description="Controls the printing of a cube file with external"// &
1259 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
1260 8408 : print_level=high_print_level, filename="")
1261 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1262 : description="The stride (X,Y,Z) used to write the cube file "// &
1263 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1264 : " 1 number valid for all components.", &
1265 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1266 8408 : CALL section_add_keyword(print_key, keyword)
1267 8408 : CALL keyword_release(keyword)
1268 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1269 : description="append the cube files when they already exist", &
1270 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1271 8408 : CALL section_add_keyword(print_key, keyword)
1272 8408 : CALL keyword_release(keyword)
1273 :
1274 8408 : CALL section_add_subsection(section, print_key)
1275 8408 : CALL section_release(print_key)
1276 :
1277 : ! Output of BQB volumetric files
1278 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
1279 : description="Controls the output of the electron density to the losslessly"// &
1280 : " compressed BQB file format, see [Brehm2018]"// &
1281 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
1282 : " Currently does not work with changing cell vector (NpT ensemble).", &
1283 : print_level=debug_print_level + 1, filename="", &
1284 16816 : citations=(/Brehm2018/))
1285 :
1286 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
1287 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
1288 8408 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1289 8408 : CALL section_add_keyword(print_key, keyword)
1290 8408 : CALL keyword_release(keyword)
1291 :
1292 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
1293 : description="Stores the step number and simulation time in the comment line of each BQB"// &
1294 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
1295 8408 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1296 8408 : CALL section_add_keyword(print_key, keyword)
1297 8408 : CALL keyword_release(keyword)
1298 :
1299 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
1300 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
1301 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
1302 8408 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1303 8408 : CALL section_add_keyword(print_key, keyword)
1304 8408 : CALL keyword_release(keyword)
1305 :
1306 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
1307 : description="Specify this keyword to overwrite the output BQB file if"// &
1308 : " it already exists. By default, the data is appended to an existing file.", &
1309 8408 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1310 8408 : CALL section_add_keyword(print_key, keyword)
1311 8408 : CALL keyword_release(keyword)
1312 :
1313 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
1314 : description="Controls how many previous steps are taken into account for extrapolation in"// &
1315 : " compression. Use a value of 1 to compress the frames independently.", &
1316 8408 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
1317 8408 : CALL section_add_keyword(print_key, keyword)
1318 8408 : CALL keyword_release(keyword)
1319 :
1320 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
1321 : description="Allows to supply previously optimized compression parameters via a"// &
1322 : " parameter key (alphanumeric character sequence starting with 'at')."// &
1323 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
1324 : " assume it is a variable name in the input", &
1325 8408 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
1326 8408 : CALL section_add_keyword(print_key, keyword)
1327 8408 : CALL keyword_release(keyword)
1328 :
1329 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
1330 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
1331 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
1332 : default_i_val=bqb_opt_quick, &
1333 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
1334 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
1335 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
1336 8408 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
1337 8408 : CALL section_add_keyword(print_key, keyword)
1338 8408 : CALL keyword_release(keyword)
1339 :
1340 8408 : CALL section_add_subsection(section, print_key)
1341 8408 : CALL section_release(print_key)
1342 :
1343 : ! Voronoi Integration via LibVori
1344 8408 : CALL create_print_voronoi_section(print_key)
1345 8408 : CALL section_add_subsection(section, print_key)
1346 8408 : CALL section_release(print_key)
1347 :
1348 : ! cube files for data generated by the implicit (generalized) Poisson solver
1349 8408 : CALL create_implicit_psolver_section(subsection)
1350 8408 : CALL section_add_subsection(section, subsection)
1351 8408 : CALL section_release(subsection)
1352 :
1353 : ! ZMP adding the print section for the v_xc cube
1354 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
1355 : description="Controls the printing of a cube file with xc"// &
1356 : " potential generated by the ZMP method (for the moment). It is"// &
1357 : " valid only for QS with GPW formalism .", &
1358 8408 : print_level=high_print_level, filename="")
1359 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1360 : description="The stride (X,Y,Z) used to write the cube file "// &
1361 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1362 : " 1 number valid for all components.", &
1363 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1364 8408 : CALL section_add_keyword(print_key, keyword)
1365 8408 : CALL keyword_release(keyword)
1366 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1367 : description="append the cube files when they already exist", &
1368 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1369 8408 : CALL section_add_keyword(print_key, keyword)
1370 8408 : CALL keyword_release(keyword)
1371 :
1372 8408 : CALL section_add_subsection(section, print_key)
1373 8408 : CALL section_release(print_key)
1374 :
1375 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1376 : description="Controls the printing of cube files with electric"// &
1377 : " field generated by the total density (electrons+ions). It is"// &
1378 : " valid only for QS with GPW formalism.", &
1379 8408 : print_level=high_print_level, filename="")
1380 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1381 : description="The stride (X,Y,Z) used to write the cube file "// &
1382 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1383 : " 1 number valid for all components.", &
1384 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1385 8408 : CALL section_add_keyword(print_key, keyword)
1386 8408 : CALL keyword_release(keyword)
1387 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1388 : description="append the cube files when they already exist", &
1389 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1390 8408 : CALL section_add_keyword(print_key, keyword)
1391 8408 : CALL keyword_release(keyword)
1392 :
1393 8408 : CALL section_add_subsection(section, print_key)
1394 8408 : CALL section_release(print_key)
1395 :
1396 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
1397 : description="Controls printing of cube files with"// &
1398 : " the electron localization function (ELF). Note that"// &
1399 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
1400 : " by the kinetic energy density of a uniform el. gas of same density.", &
1401 8408 : print_level=high_print_level, filename="")
1402 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1403 : description="The stride (X,Y,Z) used to write the cube file "// &
1404 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1405 : " 1 number valid for all components.", &
1406 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1407 8408 : CALL section_add_keyword(print_key, keyword)
1408 8408 : CALL keyword_release(keyword)
1409 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1410 : description="append the cube files when they already exist", &
1411 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1412 8408 : CALL section_add_keyword(print_key, keyword)
1413 8408 : CALL keyword_release(keyword)
1414 :
1415 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
1416 : description=" ", &
1417 : usage="density_cutoff 0.0001", &
1418 : repeats=.FALSE., &
1419 : n_var=1, &
1420 : type_of_var=real_t, &
1421 8408 : default_r_val=1.0e-10_dp)
1422 8408 : CALL section_add_keyword(print_key, keyword)
1423 8408 : CALL keyword_release(keyword)
1424 :
1425 8408 : CALL section_add_subsection(section, print_key)
1426 8408 : CALL section_release(print_key)
1427 :
1428 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1429 : description="Controls the printing of cube files with the local"// &
1430 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1431 : " Meta and hybrid functionals are not possible.", &
1432 8408 : print_level=debug_print_level, filename="")
1433 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1434 : description="The stride (X,Y,Z) used to write the cube file "// &
1435 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1436 : " 1 number valid for all components.", &
1437 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1438 8408 : CALL section_add_keyword(print_key, keyword)
1439 8408 : CALL keyword_release(keyword)
1440 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1441 : description="append the cube files when they already exist", &
1442 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1443 8408 : CALL section_add_keyword(print_key, keyword)
1444 8408 : CALL keyword_release(keyword)
1445 :
1446 8408 : CALL section_add_subsection(section, print_key)
1447 8408 : CALL section_release(print_key)
1448 :
1449 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1450 : description="Controls the printing of cube files with the local"// &
1451 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1452 : " Meta and hybrid functionals are not possible.", &
1453 8408 : print_level=debug_print_level, filename="")
1454 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1455 : description="The stride (X,Y,Z) used to write the cube file "// &
1456 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1457 : " 1 number valid for all components.", &
1458 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1459 8408 : CALL section_add_keyword(print_key, keyword)
1460 8408 : CALL keyword_release(keyword)
1461 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1462 : description="append the cube files when they already exist", &
1463 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1464 8408 : CALL section_add_keyword(print_key, keyword)
1465 8408 : CALL keyword_release(keyword)
1466 :
1467 8408 : CALL section_add_subsection(section, print_key)
1468 8408 : CALL section_release(print_key)
1469 :
1470 8408 : CALL create_dos_section(print_key)
1471 8408 : CALL section_add_subsection(section, print_key)
1472 8408 : CALL section_release(print_key)
1473 :
1474 8408 : CALL create_pdos_section(print_key)
1475 8408 : CALL section_add_subsection(section, print_key)
1476 8408 : CALL section_release(print_key)
1477 :
1478 8408 : CALL create_wannier_section(print_key)
1479 8408 : CALL section_add_subsection(section, print_key)
1480 8408 : CALL section_release(print_key)
1481 :
1482 : !Printing of Moments
1483 8408 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1484 : CALL keyword_create( &
1485 : keyword, __LOCATION__, &
1486 : name="MAX_MOMENT", &
1487 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1488 : usage="MAX_MOMENT {integer}", &
1489 : repeats=.FALSE., &
1490 : n_var=1, &
1491 : type_of_var=integer_t, &
1492 8408 : default_i_val=1)
1493 8408 : CALL section_add_keyword(print_key, keyword)
1494 8408 : CALL keyword_release(keyword)
1495 : CALL keyword_create(keyword, __LOCATION__, &
1496 : name="MAGNETIC", &
1497 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1498 : usage="MAGNETIC yes", &
1499 : repeats=.FALSE., &
1500 : n_var=1, &
1501 : default_l_val=.FALSE., &
1502 8408 : lone_keyword_l_val=.TRUE.)
1503 8408 : CALL section_add_keyword(print_key, keyword)
1504 8408 : CALL keyword_release(keyword)
1505 : CALL keyword_create(keyword, __LOCATION__, &
1506 : name="VEL_REPRS", &
1507 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1508 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1509 : usage="VEL_REPS yes", &
1510 : repeats=.FALSE., &
1511 : n_var=1, &
1512 : default_l_val=.FALSE., &
1513 8408 : lone_keyword_l_val=.TRUE.)
1514 8408 : CALL section_add_keyword(print_key, keyword)
1515 8408 : CALL keyword_release(keyword)
1516 : CALL keyword_create(keyword, __LOCATION__, &
1517 : name="COM_NL", &
1518 : description="Include non local commutator for velocity representations. "// &
1519 : "Necessary for origin independent results.", &
1520 : usage="COM_NL yes", &
1521 : repeats=.FALSE., &
1522 : n_var=1, &
1523 : default_l_val=.FALSE., &
1524 8408 : lone_keyword_l_val=.TRUE.)
1525 8408 : CALL section_add_keyword(print_key, keyword)
1526 8408 : CALL keyword_release(keyword)
1527 : CALL keyword_create(keyword, __LOCATION__, &
1528 : name="SECOND_REFERENCE_POINT", &
1529 : description="Use second reference point", &
1530 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1531 : repeats=.FALSE., &
1532 : n_var=1, &
1533 : default_l_val=.FALSE., &
1534 8408 : lone_keyword_l_val=.TRUE.)
1535 8408 : CALL section_add_keyword(print_key, keyword)
1536 8408 : CALL keyword_release(keyword)
1537 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1538 : variants=s2a("REF_2"), &
1539 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1540 : usage="REFERENCE_2 COM", &
1541 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1542 : enum_desc=s2a("Use Center of Mass", &
1543 : "Use Center of Atomic Charges", &
1544 : "Use User Defined Point (Keyword:REF_POINT)", &
1545 : "Use Origin of Coordinate System"), &
1546 : enum_i_vals=(/use_mom_ref_com, &
1547 : use_mom_ref_coac, &
1548 : use_mom_ref_user, &
1549 : use_mom_ref_zero/), &
1550 8408 : default_i_val=use_mom_ref_zero)
1551 8408 : CALL section_add_keyword(print_key, keyword)
1552 8408 : CALL keyword_release(keyword)
1553 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1554 : variants=s2a("REF_POINT_2"), &
1555 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1556 : usage="REFERENCE_POINT_2 x y z", &
1557 : repeats=.FALSE., &
1558 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1559 : type_of_var=real_t, &
1560 8408 : unit_str='bohr')
1561 8408 : CALL section_add_keyword(print_key, keyword)
1562 8408 : CALL keyword_release(keyword)
1563 8408 : CALL section_add_subsection(section, print_key)
1564 8408 : CALL section_release(print_key)
1565 :
1566 : ! Mulliken population analysis
1567 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1568 : description="Controls the printing of the Mulliken (spin) population analysis", &
1569 : print_level=medium_print_level, filename="__STD_OUT__", &
1570 8408 : common_iter_levels=1)
1571 : CALL keyword_create( &
1572 : keyword, __LOCATION__, &
1573 : name="PRINT_GOP", &
1574 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1575 : "and net charges", &
1576 : usage="PRINT_GOP yes", &
1577 : repeats=.FALSE., &
1578 : n_var=1, &
1579 : default_l_val=.FALSE., &
1580 8408 : lone_keyword_l_val=.TRUE.)
1581 8408 : CALL section_add_keyword(print_key, keyword)
1582 8408 : CALL keyword_release(keyword)
1583 : CALL keyword_create( &
1584 : keyword, __LOCATION__, &
1585 : name="PRINT_ALL", &
1586 : description="Print all information including the full net AO and overlap population matrix", &
1587 : usage="PRINT_ALL yes", &
1588 : repeats=.FALSE., &
1589 : n_var=1, &
1590 : default_l_val=.FALSE., &
1591 8408 : lone_keyword_l_val=.TRUE.)
1592 8408 : CALL section_add_keyword(print_key, keyword)
1593 8408 : CALL keyword_release(keyword)
1594 8408 : CALL section_add_subsection(section, print_key)
1595 8408 : CALL section_release(print_key)
1596 :
1597 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1598 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1599 : description="Controls the printing of the Lowdin (spin) population analysis", &
1600 : print_level=high_print_level, filename="__STD_OUT__", &
1601 8408 : common_iter_levels=1)
1602 : CALL keyword_create( &
1603 : keyword, __LOCATION__, &
1604 : name="PRINT_GOP", &
1605 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1606 : usage="PRINT_GOP yes", &
1607 : repeats=.FALSE., &
1608 : n_var=1, &
1609 : default_l_val=.FALSE., &
1610 8408 : lone_keyword_l_val=.TRUE.)
1611 8408 : CALL section_add_keyword(print_key, keyword)
1612 8408 : CALL keyword_release(keyword)
1613 : CALL keyword_create( &
1614 : keyword, __LOCATION__, &
1615 : name="PRINT_ALL", &
1616 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1617 : usage="PRINT_ALL yes", &
1618 : repeats=.FALSE., &
1619 : n_var=1, &
1620 : default_l_val=.FALSE., &
1621 8408 : lone_keyword_l_val=.TRUE.)
1622 8408 : CALL section_add_keyword(print_key, keyword)
1623 8408 : CALL keyword_release(keyword)
1624 8408 : CALL section_add_subsection(section, print_key)
1625 8408 : CALL section_release(print_key)
1626 :
1627 : ! Hirshfeld population analysis
1628 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1629 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1630 : print_level=medium_print_level, filename="__STD_OUT__", &
1631 8408 : common_iter_levels=1)
1632 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1633 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1634 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1635 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1636 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1637 8408 : CALL section_add_keyword(print_key, keyword)
1638 8408 : CALL keyword_release(keyword)
1639 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1640 : description="Type of shape function used for Hirshfeld partitioning.", &
1641 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1642 : default_i_val=shape_function_gaussian, &
1643 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1644 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1645 : "Atomic density expanded in multiple Gaussians"), &
1646 8408 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1647 8408 : CALL section_add_keyword(print_key, keyword)
1648 8408 : CALL keyword_release(keyword)
1649 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1650 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1651 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1652 : default_i_val=ref_charge_atomic, &
1653 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1654 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1655 8408 : enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/))
1656 8408 : CALL section_add_keyword(print_key, keyword)
1657 8408 : CALL keyword_release(keyword)
1658 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1659 : description="Use user defined radii to generate Gaussians."// &
1660 : " These radii are defined by the keyword ATOMIC_RADII", &
1661 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1662 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1663 8408 : CALL section_add_keyword(print_key, keyword)
1664 8408 : CALL keyword_release(keyword)
1665 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1666 : description="Defines custom radii to setup the spherical Gaussians.", &
1667 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1668 : unit_str="angstrom", &
1669 8408 : type_of_var=real_t, n_var=-1)
1670 8408 : CALL section_add_keyword(print_key, keyword)
1671 8408 : CALL keyword_release(keyword)
1672 8408 : CALL section_add_subsection(section, print_key)
1673 8408 : CALL section_release(print_key)
1674 :
1675 : ! MAO (modified atomic orbital) analysis
1676 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1677 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1678 : print_level=debug_print_level, filename="__STD_OUT__", &
1679 : common_iter_levels=1, &
1680 25224 : citations=(/Heinzmann1976, Ehrhardt1985/))
1681 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1682 : description="Threshold for matrix elements in MAO determination.", &
1683 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1684 8408 : default_r_val=1.e-8_dp, type_of_var=real_t)
1685 8408 : CALL section_add_keyword(print_key, keyword)
1686 8408 : CALL keyword_release(keyword)
1687 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1688 : description="Basis set used to construct MAO's.", &
1689 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1690 : default_i_val=mao_basis_orb, &
1691 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1692 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1693 : "Read external basis (MAO)"), &
1694 8408 : enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/))
1695 8408 : CALL section_add_keyword(print_key, keyword)
1696 8408 : CALL keyword_release(keyword)
1697 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1698 : description="Print out MAO reference basis.", &
1699 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1700 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1701 8408 : CALL section_add_keyword(print_key, keyword)
1702 8408 : CALL keyword_release(keyword)
1703 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1704 : description="Threshold for gradient in MAO optimization.", &
1705 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1706 8408 : default_r_val=1.e-4_dp, type_of_var=real_t)
1707 8408 : CALL section_add_keyword(print_key, keyword)
1708 8408 : CALL keyword_release(keyword)
1709 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1710 : description="Threshold for electron defect in MAO optimization.", &
1711 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1712 8408 : default_r_val=1.e-3_dp, type_of_var=real_t)
1713 8408 : CALL section_add_keyword(print_key, keyword)
1714 8408 : CALL keyword_release(keyword)
1715 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1716 : description="Maximum allowed iterations for MAO optimization.", &
1717 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1718 8408 : default_i_val=0, type_of_var=integer_t)
1719 8408 : CALL section_add_keyword(print_key, keyword)
1720 8408 : CALL keyword_release(keyword)
1721 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1722 : description="Neglect 3 atom terms in MAO analysis.", &
1723 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1724 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1725 8408 : CALL section_add_keyword(print_key, keyword)
1726 8408 : CALL keyword_release(keyword)
1727 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1728 : description="Threshold for printing of AB shared electron numbers.", &
1729 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1730 8408 : default_r_val=1.e-2_dp, type_of_var=real_t)
1731 8408 : CALL section_add_keyword(print_key, keyword)
1732 8408 : CALL keyword_release(keyword)
1733 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1734 : description="Threshold for printing of ABC shared electron numbers.", &
1735 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1736 8408 : default_r_val=1.e-5_dp, type_of_var=real_t)
1737 8408 : CALL section_add_keyword(print_key, keyword)
1738 8408 : CALL keyword_release(keyword)
1739 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1740 : description="Calculate atomic contributions to the unassigned charge.", &
1741 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1742 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1743 8408 : CALL section_add_keyword(print_key, keyword)
1744 8408 : CALL keyword_release(keyword)
1745 8408 : CALL section_add_subsection(section, print_key)
1746 8408 : CALL section_release(print_key)
1747 :
1748 : !Minimal localized basis analysis
1749 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1750 : description="Controls the printing of the minimal localized basis analysis", &
1751 : print_level=debug_print_level, filename="__STD_OUT__", &
1752 : common_iter_levels=1, &
1753 16816 : citations=(/Lu2004/))
1754 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1755 : description="Threshold for matrix elements in basis determination.", &
1756 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1757 8408 : default_r_val=1.e-8_dp, type_of_var=real_t)
1758 8408 : CALL section_add_keyword(print_key, keyword)
1759 8408 : CALL keyword_release(keyword)
1760 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1761 : description="Orthogonalize the localized minimal basis.", &
1762 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1763 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1764 8408 : CALL section_add_keyword(print_key, keyword)
1765 8408 : CALL keyword_release(keyword)
1766 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1767 : description="Calculate Mayer Bond Orders.", &
1768 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1769 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1770 8408 : CALL section_add_keyword(print_key, keyword)
1771 8408 : CALL keyword_release(keyword)
1772 :
1773 8408 : NULLIFY (sub_print_key)
1774 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1775 : description="Write the minimal basis on Cube files.", &
1776 8408 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1777 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1778 : description="The stride (X,Y,Z) used to write the cube file "// &
1779 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1780 : " 1 number valid for all components.", &
1781 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1782 8408 : CALL section_add_keyword(sub_print_key, keyword)
1783 8408 : CALL keyword_release(keyword)
1784 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1785 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1786 : "This keyword can be repeated several times "// &
1787 : "(useful if you have to specify many indexes).", &
1788 : usage="CUBES_LIST 1 2", &
1789 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1790 8408 : CALL section_add_keyword(sub_print_key, keyword)
1791 8408 : CALL keyword_release(keyword)
1792 8408 : CALL section_add_subsection(print_key, sub_print_key)
1793 8408 : CALL section_release(sub_print_key)
1794 :
1795 8408 : NULLIFY (sub_print_key)
1796 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1797 : description="Write the minimal basis in Molden file format, for visualisation.", &
1798 8408 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1799 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1800 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1801 : usage="NDIGITS {int}", &
1802 8408 : default_i_val=3)
1803 8408 : CALL section_add_keyword(sub_print_key, keyword)
1804 8408 : CALL keyword_release(keyword)
1805 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1806 : description="Representation of Gaussian-type orbitals", &
1807 : default_i_val=gto_spherical, &
1808 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1809 : enum_desc=s2a( &
1810 : "Cartesian Gaussian orbitals. Use with caution", &
1811 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1812 8408 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1813 8408 : CALL section_add_keyword(sub_print_key, keyword)
1814 8408 : CALL keyword_release(keyword)
1815 8408 : CALL section_add_subsection(print_key, sub_print_key)
1816 8408 : CALL section_release(sub_print_key)
1817 :
1818 8408 : CALL section_add_subsection(section, print_key)
1819 8408 : CALL section_release(print_key)
1820 :
1821 : !Energy Decomposition Analysis
1822 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1823 : description="Controls energy decomposition analysis", &
1824 : print_level=debug_print_level, filename="__STD_OUT__", &
1825 : common_iter_levels=1, &
1826 16816 : citations=(/Eriksen2020/))
1827 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1828 : description="Use reference orbitals in canonical form.", &
1829 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1830 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1831 8408 : CALL section_add_keyword(print_key, keyword)
1832 8408 : CALL keyword_release(keyword)
1833 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1834 : description="Don't localize the MOs.", &
1835 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1836 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1837 8408 : CALL section_add_keyword(print_key, keyword)
1838 8408 : CALL keyword_release(keyword)
1839 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1840 : description="Calculate detailed atomic decomposition energies.", &
1841 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1842 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1843 8408 : CALL section_add_keyword(print_key, keyword)
1844 8408 : CALL keyword_release(keyword)
1845 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1846 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1847 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1848 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1849 8408 : default_r_val=0.0_dp, type_of_var=real_t)
1850 8408 : CALL section_add_keyword(print_key, keyword)
1851 8408 : CALL keyword_release(keyword)
1852 :
1853 8408 : CALL section_add_subsection(section, print_key)
1854 8408 : CALL section_release(print_key)
1855 :
1856 : ! IAO (Intrinsic atomic orbital) analysis
1857 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1858 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1859 : print_level=debug_print_level, filename="__STD_OUT__", &
1860 : common_iter_levels=1, &
1861 16816 : citations=(/Knizia2013/))
1862 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1863 : description="Threshold for matrix inversion eigenvalues.", &
1864 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1865 8408 : default_r_val=0.0_dp, type_of_var=real_t)
1866 8408 : CALL section_add_keyword(print_key, keyword)
1867 8408 : CALL keyword_release(keyword)
1868 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1869 : description="Threshold in occupation for vectors included.", &
1870 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1871 8408 : default_r_val=0.0_dp, type_of_var=real_t)
1872 8408 : CALL section_add_keyword(print_key, keyword)
1873 8408 : CALL keyword_release(keyword)
1874 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1875 : description="Calculate atomic charges from IAO.", &
1876 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1877 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1878 8408 : CALL section_add_keyword(print_key, keyword)
1879 8408 : CALL keyword_release(keyword)
1880 : ! IAO_MOLDEN
1881 8408 : NULLIFY (sub_print_key)
1882 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1883 : description="Write the IAO basis in Molden file format, for visualisation.", &
1884 8408 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1885 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1886 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1887 : usage="NDIGITS {int}", &
1888 8408 : default_i_val=3)
1889 8408 : CALL section_add_keyword(sub_print_key, keyword)
1890 8408 : CALL keyword_release(keyword)
1891 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1892 : description="Representation of Gaussian-type orbitals", &
1893 : default_i_val=gto_spherical, &
1894 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1895 : enum_desc=s2a( &
1896 : "Cartesian Gaussian orbitals. Use with caution", &
1897 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1898 8408 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1899 8408 : CALL section_add_keyword(sub_print_key, keyword)
1900 8408 : CALL keyword_release(keyword)
1901 8408 : CALL section_add_subsection(print_key, sub_print_key)
1902 8408 : CALL section_release(sub_print_key)
1903 : ! IAO_CUBES
1904 8408 : NULLIFY (sub_print_key)
1905 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1906 : description="Controls the printing of the IAO basis "// &
1907 : "as *.cube files.", &
1908 : print_level=high_print_level, common_iter_levels=1, &
1909 8408 : add_last=add_last_numeric, filename="")
1910 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1911 : description="The stride (X,Y,Z) used to write the cube file "// &
1912 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1913 : " 1 number valid for all components.", &
1914 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1915 8408 : CALL section_add_keyword(sub_print_key, keyword)
1916 8408 : CALL keyword_release(keyword)
1917 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1918 : description="append the cube files when they already exist", &
1919 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1920 8408 : CALL section_add_keyword(sub_print_key, keyword)
1921 8408 : CALL keyword_release(keyword)
1922 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1923 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1924 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1925 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1926 8408 : CALL section_add_keyword(sub_print_key, keyword)
1927 8408 : CALL keyword_release(keyword)
1928 8408 : CALL section_add_subsection(print_key, sub_print_key)
1929 8408 : CALL section_release(sub_print_key)
1930 : ! One Center Expansion of IAO
1931 8408 : NULLIFY (sub_print_key)
1932 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1933 : description="Calculates single center expansion of IAOs ", &
1934 : print_level=high_print_level, common_iter_levels=1, &
1935 8408 : add_last=add_last_numeric, filename="")
1936 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1937 : description="Maximum l quantum number used in the expansion.", &
1938 8408 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1939 8408 : CALL section_add_keyword(sub_print_key, keyword)
1940 8408 : CALL keyword_release(keyword)
1941 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1942 : description="Max number of basis functions used in the expansion."// &
1943 : " Default is determined by the orbital basis set.", &
1944 8408 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1945 8408 : CALL section_add_keyword(sub_print_key, keyword)
1946 8408 : CALL keyword_release(keyword)
1947 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1948 : description="Append the OCE basis files when it already exists", &
1949 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1950 8408 : CALL section_add_keyword(sub_print_key, keyword)
1951 8408 : CALL keyword_release(keyword)
1952 8408 : CALL section_add_subsection(print_key, sub_print_key)
1953 8408 : CALL section_release(sub_print_key)
1954 : ! Intrinsic Bond orbitals
1955 8408 : NULLIFY (sub_print_key)
1956 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1957 : description="Calculate intrinsic bond orbitals using "// &
1958 : "localized MOs in IAO basis.", &
1959 : print_level=high_print_level, common_iter_levels=1, &
1960 8408 : add_last=add_last_numeric, filename="")
1961 :
1962 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1963 : description="Operator to be optimized for orbital localization", &
1964 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1965 : enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), &
1966 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1967 : "Use Pipek-Mezey operator (order 4)", &
1968 : "Use L1 norm"), &
1969 8408 : default_i_val=do_iaoloc_pm2)
1970 8408 : CALL section_add_keyword(sub_print_key, keyword)
1971 8408 : CALL keyword_release(keyword)
1972 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1973 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1974 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1975 : enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), &
1976 : enum_desc=s2a("Don't use energy localization.", &
1977 : "Use orbital energies for localization.", &
1978 : "Use occupation numbers for localization."), &
1979 8408 : default_i_val=do_iaoloc_enone)
1980 8408 : CALL section_add_keyword(sub_print_key, keyword)
1981 8408 : CALL keyword_release(keyword)
1982 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1983 : description="Weight given to energy localization, using f(e_i) function", &
1984 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1985 8408 : default_r_val=0.0_dp, type_of_var=real_t)
1986 8408 : CALL section_add_keyword(sub_print_key, keyword)
1987 8408 : CALL keyword_release(keyword)
1988 :
1989 : ! CHARGE CENTER AND SPREAD
1990 8408 : NULLIFY (subsection)
1991 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1992 : description="Calculation and printing of centers and spreads "// &
1993 : "of localized orbitals.", &
1994 : print_level=high_print_level, common_iter_levels=1, &
1995 8408 : add_last=add_last_numeric, filename="")
1996 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1997 : description="Use Berry phase position operator.", &
1998 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1999 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2000 8408 : CALL section_add_keyword(subsection, keyword)
2001 8408 : CALL keyword_release(keyword)
2002 8408 : CALL section_add_subsection(sub_print_key, subsection)
2003 8408 : CALL section_release(subsection)
2004 : ! IBO_MOLDEN
2005 8408 : NULLIFY (subsection)
2006 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
2007 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
2008 8408 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
2009 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2010 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
2011 : usage="NDIGITS {int}", &
2012 8408 : default_i_val=3)
2013 8408 : CALL section_add_keyword(subsection, keyword)
2014 8408 : CALL keyword_release(keyword)
2015 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
2016 : description="Representation of Gaussian-type orbitals", &
2017 : default_i_val=gto_spherical, &
2018 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
2019 : enum_desc=s2a( &
2020 : "Cartesian Gaussian orbitals. Use with caution", &
2021 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
2022 8408 : enum_i_vals=(/gto_cartesian, gto_spherical/))
2023 8408 : CALL section_add_keyword(subsection, keyword)
2024 8408 : CALL keyword_release(keyword)
2025 8408 : CALL section_add_subsection(sub_print_key, subsection)
2026 8408 : CALL section_release(subsection)
2027 : ! IAO_CUBES
2028 8408 : NULLIFY (subsection)
2029 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
2030 : description="Controls the printing of the IBO orbitals "// &
2031 : "as *.cube files.", &
2032 : print_level=high_print_level, common_iter_levels=1, &
2033 8408 : add_last=add_last_numeric, filename="")
2034 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2035 : description="The stride (X,Y,Z) used to write the cube file "// &
2036 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2037 : " 1 number valid for all components.", &
2038 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2039 8408 : CALL section_add_keyword(subsection, keyword)
2040 8408 : CALL keyword_release(keyword)
2041 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2042 : description="append the cube files when they already exist", &
2043 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2044 8408 : CALL section_add_keyword(subsection, keyword)
2045 8408 : CALL keyword_release(keyword)
2046 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
2047 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
2048 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
2049 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
2050 8408 : CALL section_add_keyword(subsection, keyword)
2051 8408 : CALL keyword_release(keyword)
2052 8408 : CALL section_add_subsection(sub_print_key, subsection)
2053 8408 : CALL section_release(subsection)
2054 8408 : CALL section_add_subsection(print_key, sub_print_key)
2055 8408 : CALL section_release(sub_print_key)
2056 :
2057 8408 : CALL section_add_subsection(section, print_key)
2058 8408 : CALL section_release(print_key)
2059 : ! END OF IAO_ANALYSIS SECTION
2060 :
2061 : !DOS from density matrix
2062 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
2063 : description="Controls the printing of the DOS from the density matrix. "// &
2064 : "This allows the calculation of the DOS even in density matrix based "// &
2065 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
2066 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
2067 : "Hartree-Fock NYI, values will be wrong. "// &
2068 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
2069 : "Assumes absence of spin polarization (so far).", &
2070 : print_level=high_print_level, common_iter_levels=3, &
2071 : each_iter_names=s2a("MD"), each_iter_values=(/100/), &
2072 8408 : add_last=add_last_numeric, filename="energy-windows")
2073 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
2074 : description="The number of energy windows.", &
2075 : usage="N_WINDOWS 200", &
2076 8408 : default_i_val=100)
2077 8408 : CALL section_add_keyword(print_key, keyword)
2078 8408 : CALL keyword_release(keyword)
2079 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
2080 : description="Filtering threshold for sparse matrix operations.", &
2081 : usage="EPS_FILTER 1.0E-6", &
2082 8408 : default_r_val=1.0E-14_dp)
2083 8408 : CALL section_add_keyword(print_key, keyword)
2084 8408 : CALL keyword_release(keyword)
2085 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
2086 : description="Restricts the energy windows to states close to the fermi level", &
2087 : usage="RESTRICT_RANGE .TRUE.", &
2088 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2089 8408 : CALL section_add_keyword(print_key, keyword)
2090 8408 : CALL keyword_release(keyword)
2091 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
2092 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
2093 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
2094 : usage="RANGE 1", &
2095 8408 : default_r_val=1.0_dp)
2096 8408 : CALL section_add_keyword(print_key, keyword)
2097 8408 : CALL keyword_release(keyword)
2098 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
2099 : description="Print the energy windows to cube files", &
2100 : usage="DENSITY_PROPAGATION .TRUE.", &
2101 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2102 8408 : CALL section_add_keyword(print_key, keyword)
2103 8408 : CALL keyword_release(keyword)
2104 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2105 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
2106 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2107 : " 1 number valid for all components.", &
2108 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2109 8408 : CALL section_add_keyword(print_key, keyword)
2110 8408 : CALL keyword_release(keyword)
2111 8408 : CALL section_add_subsection(section, print_key)
2112 8408 : CALL section_release(print_key)
2113 :
2114 : ! Hamiltonian in CSR format
2115 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
2116 : description="Write the KS matrix in CSR format into a file.", &
2117 8408 : print_level=debug_print_level, filename="")
2118 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2119 : description="Threshold on the absolute value of the elements to be printed out. "// &
2120 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2121 : "if the block contains at least one non-zero element.", &
2122 : usage="THRESHOLD {real}", &
2123 : repeats=.FALSE., &
2124 8408 : default_r_val=0.0_dp)
2125 8408 : CALL section_add_keyword(print_key, keyword)
2126 8408 : CALL keyword_release(keyword)
2127 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2128 : description="Print only the upper triangular part of the matrix. ", &
2129 : usage="UPPER_TRIANGULAR {logical}", &
2130 : repeats=.FALSE., &
2131 : default_l_val=.FALSE., &
2132 8408 : lone_keyword_l_val=.TRUE.)
2133 8408 : CALL section_add_keyword(print_key, keyword)
2134 8408 : CALL keyword_release(keyword)
2135 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2136 : description="Whether or not to generate the file in a binary format. ", &
2137 : usage="BINARY {logical}", &
2138 : repeats=.FALSE., &
2139 : default_l_val=.FALSE., &
2140 8408 : lone_keyword_l_val=.TRUE.)
2141 8408 : CALL section_add_keyword(print_key, keyword)
2142 8408 : CALL keyword_release(keyword)
2143 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2144 : description="Print the KS matrix in real-space instead of k-space.. ", &
2145 : usage="REAL_SPACE {logical}", &
2146 : repeats=.FALSE., &
2147 : default_l_val=.FALSE., &
2148 8408 : lone_keyword_l_val=.TRUE.)
2149 8408 : CALL section_add_keyword(print_key, keyword)
2150 8408 : CALL keyword_release(keyword)
2151 8408 : CALL section_add_subsection(section, print_key)
2152 8408 : CALL section_release(print_key)
2153 :
2154 : ! Overlap in CSR format
2155 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
2156 : description="Write the overlap matrix in CSR format into a file.", &
2157 8408 : print_level=debug_print_level, filename="")
2158 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2159 : description="Threshold on the absolute value of the elements to be printed out. "// &
2160 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2161 : "if the block contains at least one non-zero element.", &
2162 : usage="THRESHOLD {real}", &
2163 : repeats=.FALSE., &
2164 8408 : default_r_val=0.0_dp)
2165 8408 : CALL section_add_keyword(print_key, keyword)
2166 8408 : CALL keyword_release(keyword)
2167 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2168 : description="Print only the upper triangular part of the matrix. ", &
2169 : usage="UPPER_TRIANGULAR {logical}", &
2170 : repeats=.FALSE., &
2171 : default_l_val=.FALSE., &
2172 8408 : lone_keyword_l_val=.TRUE.)
2173 8408 : CALL section_add_keyword(print_key, keyword)
2174 8408 : CALL keyword_release(keyword)
2175 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2176 : description="Whether or not to generate the file in a binary format. ", &
2177 : usage="BINARY {logical}", &
2178 : repeats=.FALSE., &
2179 : default_l_val=.FALSE., &
2180 8408 : lone_keyword_l_val=.TRUE.)
2181 8408 : CALL section_add_keyword(print_key, keyword)
2182 8408 : CALL keyword_release(keyword)
2183 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2184 : description="Print the overlap matrix in real-space instead of k-space.. ", &
2185 : usage="REAL_SPACE {logical}", &
2186 : repeats=.FALSE., &
2187 : default_l_val=.FALSE., &
2188 8408 : lone_keyword_l_val=.TRUE.)
2189 8408 : CALL section_add_keyword(print_key, keyword)
2190 8408 : CALL keyword_release(keyword)
2191 8408 : CALL section_add_subsection(section, print_key)
2192 8408 : CALL section_release(print_key)
2193 :
2194 : ! interaction adjacency matrix
2195 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2196 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2197 : "interaction between atoms (according to overlapping basis functions). The "// &
2198 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2199 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2200 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2201 8408 : print_level=debug_print_level, filename="")
2202 8408 : CALL section_add_subsection(section, print_key)
2203 8408 : CALL section_release(print_key)
2204 :
2205 : ! Xray diffraction
2206 : CALL cp_print_key_section_create( &
2207 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2208 : description="Calculate and print the coherent X-ray "// &
2209 : "diffraction spectrum", &
2210 : print_level=debug_print_level, &
2211 : filename="", &
2212 25224 : citations=(/Krack2000, Krack2002/))
2213 : CALL keyword_create( &
2214 : keyword, __LOCATION__, &
2215 : name="Q_MAX", &
2216 : variants=(/"Q_MAXIMUM"/), &
2217 : description="Maximum Q value calculated for the spectrum", &
2218 : usage="Q_MAX {real}", &
2219 : repeats=.FALSE., &
2220 : n_var=1, &
2221 : type_of_var=real_t, &
2222 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2223 : unit_str="angstrom^-1"), &
2224 16816 : unit_str="angstrom^-1")
2225 8408 : CALL section_add_keyword(print_key, keyword)
2226 8408 : CALL keyword_release(keyword)
2227 8408 : CALL section_add_subsection(section, print_key)
2228 8408 : CALL section_release(print_key)
2229 :
2230 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2231 : description="Calculate and print the electric field gradients "// &
2232 : "at atomic positions", &
2233 : print_level=debug_print_level, &
2234 8408 : filename="__STD_OUT__")
2235 :
2236 : CALL keyword_create(keyword, __LOCATION__, &
2237 : name="INTERPOLATION", &
2238 : description="Use interpolation method from real space grid", &
2239 : usage="INTERPOLATION {logical}", &
2240 : repeats=.FALSE., &
2241 : n_var=1, &
2242 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2243 8408 : CALL section_add_keyword(print_key, keyword)
2244 8408 : CALL keyword_release(keyword)
2245 :
2246 : CALL keyword_create(keyword, __LOCATION__, &
2247 : name="GSPACE_SMOOTHING", &
2248 : description="Use a G-space smoothing function", &
2249 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2250 : repeats=.FALSE., &
2251 : n_var=2, default_r_vals=(/-1._dp, -1._dp/), &
2252 8408 : type_of_var=real_t)
2253 8408 : CALL section_add_keyword(print_key, keyword)
2254 8408 : CALL keyword_release(keyword)
2255 :
2256 : CALL keyword_create(keyword, __LOCATION__, &
2257 : name="DEBUG", &
2258 : description="Print additional debug output", &
2259 : usage="DEBUG {logical}", &
2260 : repeats=.FALSE., &
2261 : n_var=1, &
2262 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2263 8408 : CALL section_add_keyword(print_key, keyword)
2264 8408 : CALL keyword_release(keyword)
2265 :
2266 8408 : CALL create_gspace_interp_section(subsection)
2267 8408 : CALL section_add_subsection(print_key, subsection)
2268 8408 : CALL section_release(subsection)
2269 :
2270 8408 : CALL section_add_subsection(section, print_key)
2271 8408 : CALL section_release(print_key)
2272 :
2273 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2274 : description="Print the two quantities needed in the basis molopt generation:"// &
2275 : " total energy and condition number of the overlap matrix (S matrix)", &
2276 : print_level=debug_print_level, &
2277 8408 : filename="__STD_OUT__")
2278 8408 : CALL section_add_subsection(section, print_key)
2279 8408 : CALL section_release(print_key)
2280 :
2281 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2282 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2283 : " at atomic positions", &
2284 : print_level=debug_print_level, &
2285 8408 : filename="__STD_OUT__")
2286 :
2287 : CALL keyword_create(keyword, __LOCATION__, &
2288 : name="INTERACTION_RADIUS", &
2289 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2290 : usage="INTERACTION_RADIUS radius {real}", &
2291 : repeats=.FALSE., &
2292 : n_var=1, default_r_val=10._dp, &
2293 8408 : type_of_var=real_t)
2294 8408 : CALL section_add_keyword(print_key, keyword)
2295 8408 : CALL keyword_release(keyword)
2296 :
2297 8408 : CALL section_add_subsection(section, print_key)
2298 8408 : CALL section_release(print_key)
2299 :
2300 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2301 : description="Optimize the exponents of the LRI basis set", &
2302 : print_level=low_print_level, &
2303 8408 : filename="OPTIMIZED_LRI_BASIS")
2304 8408 : CALL section_add_subsection(section, print_key)
2305 8408 : CALL section_release(print_key)
2306 :
2307 : CALL cp_print_key_section_create( &
2308 : print_key, __LOCATION__, name="PLUS_U", &
2309 : description="Controls the printing for the DFT+U methods", &
2310 : print_level=high_print_level, &
2311 : filename="__STD_OUT__", &
2312 : each_iter_names=s2a("QS_SCF"), &
2313 : each_iter_values=(/0/), &
2314 25224 : citations=(/Dudarev1997, Dudarev1998/))
2315 8408 : CALL section_add_subsection(section, print_key)
2316 8408 : CALL section_release(print_key)
2317 :
2318 : CALL cp_print_key_section_create( &
2319 : print_key, __LOCATION__, name="CHARGEMOL", &
2320 : description="Write .wfx input file for Chargemol", &
2321 : print_level=debug_print_level + 1, &
2322 : filename="CHARGEMOL", &
2323 8408 : add_last=add_last_numeric)
2324 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2325 : description="Specifies the maximum number of backup copies.", &
2326 : usage="BACKUP_COPIES {int}", &
2327 8408 : default_i_val=1)
2328 8408 : CALL section_add_keyword(print_key, keyword)
2329 8408 : CALL keyword_release(keyword)
2330 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2331 : description="Write information about cell periodicity.", &
2332 : usage="PERIODIC {LOGICAL}", &
2333 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2334 8408 : CALL section_add_keyword(print_key, keyword)
2335 8408 : CALL keyword_release(keyword)
2336 8408 : CALL section_add_subsection(section, print_key)
2337 8408 : CALL section_release(print_key)
2338 :
2339 : CALL cp_print_key_section_create( &
2340 : print_key, __LOCATION__, name="SCCS", &
2341 : description="Controls the printing for the SCCS models", &
2342 : print_level=high_print_level, &
2343 : filename="__STD_OUT__", &
2344 : each_iter_names=s2a("QS_SCF"), &
2345 : each_iter_values=(/0/), &
2346 33632 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2347 :
2348 8408 : NULLIFY (sub_print_key)
2349 :
2350 : CALL cp_print_key_section_create( &
2351 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2352 : description="Controls the printing of the cube files with "// &
2353 : "the norm of the density gradient |∇ρ| "// &
2354 : "used by the SCCS model.", &
2355 : print_level=debug_print_level, &
2356 : filename="", &
2357 : each_iter_names=s2a("QS_SCF"), &
2358 8408 : each_iter_values=(/0/))
2359 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2360 : description="The stride (X,Y,Z) used to write the cube file "// &
2361 : "(larger values result in smaller cube files). You can provide 3 "// &
2362 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2363 : n_var=-1, &
2364 : default_i_vals=(/2, 2, 2/), &
2365 : type_of_var=integer_t, &
2366 8408 : repeats=.FALSE.)
2367 8408 : CALL section_add_keyword(sub_print_key, keyword)
2368 8408 : CALL keyword_release(keyword)
2369 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2370 : description="Append the cube files when they already exist", &
2371 : default_l_val=.FALSE., &
2372 : lone_keyword_l_val=.TRUE., &
2373 8408 : repeats=.FALSE.)
2374 8408 : CALL section_add_keyword(sub_print_key, keyword)
2375 8408 : CALL keyword_release(keyword)
2376 8408 : CALL section_add_subsection(print_key, sub_print_key)
2377 8408 : CALL section_release(sub_print_key)
2378 :
2379 : CALL cp_print_key_section_create( &
2380 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2381 : description="Controls the printing of the cube files with "// &
2382 : "the dielectric function used by the SCCS model. "// &
2383 : "This function determines the cavity formed by a solute in "// &
2384 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2385 : print_level=debug_print_level, &
2386 : filename="", &
2387 : each_iter_names=s2a("QS_SCF"), &
2388 : each_iter_values=(/0/), &
2389 33632 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2390 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2391 : description="The stride (X,Y,Z) used to write the cube file "// &
2392 : "(larger values result in smaller cube files). You can provide 3 "// &
2393 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2394 : n_var=-1, &
2395 : default_i_vals=(/2, 2, 2/), &
2396 : type_of_var=integer_t, &
2397 8408 : repeats=.FALSE.)
2398 8408 : CALL section_add_keyword(sub_print_key, keyword)
2399 8408 : CALL keyword_release(keyword)
2400 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2401 : description="Append the cube files when they already exist", &
2402 : default_l_val=.FALSE., &
2403 : lone_keyword_l_val=.TRUE., &
2404 8408 : repeats=.FALSE.)
2405 8408 : CALL section_add_keyword(sub_print_key, keyword)
2406 8408 : CALL keyword_release(keyword)
2407 8408 : CALL section_add_subsection(print_key, sub_print_key)
2408 8408 : CALL section_release(sub_print_key)
2409 :
2410 : CALL cp_print_key_section_create( &
2411 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2412 : description="Controls the printing of the cube files with the "// &
2413 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2414 : print_level=debug_print_level, &
2415 : filename="", &
2416 : each_iter_names=s2a("QS_SCF"), &
2417 : each_iter_values=(/0/), &
2418 33632 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2419 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2420 : description="The stride (X,Y,Z) used to write the cube file "// &
2421 : "(larger values result in smaller cube files). You can provide 3 "// &
2422 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2423 : n_var=-1, &
2424 : default_i_vals=(/2, 2, 2/), &
2425 : type_of_var=integer_t, &
2426 8408 : repeats=.FALSE.)
2427 8408 : CALL section_add_keyword(sub_print_key, keyword)
2428 8408 : CALL keyword_release(keyword)
2429 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2430 : description="Append the cube files when they already exist", &
2431 : default_l_val=.FALSE., &
2432 : lone_keyword_l_val=.TRUE., &
2433 8408 : repeats=.FALSE.)
2434 8408 : CALL section_add_keyword(sub_print_key, keyword)
2435 8408 : CALL keyword_release(keyword)
2436 8408 : CALL section_add_subsection(print_key, sub_print_key)
2437 8408 : CALL section_release(sub_print_key)
2438 :
2439 : CALL cp_print_key_section_create( &
2440 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2441 : description="Controls the printing of the cube files with the "// &
2442 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2443 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2444 : print_level=debug_print_level, &
2445 : filename="", &
2446 : each_iter_names=s2a("QS_SCF"), &
2447 : each_iter_values=(/0/), &
2448 33632 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2449 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2450 : description="The stride (X,Y,Z) used to write the cube file "// &
2451 : "(larger values result in smaller cube files). You can provide 3 "// &
2452 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2453 : n_var=-1, &
2454 : default_i_vals=(/2, 2, 2/), &
2455 : type_of_var=integer_t, &
2456 8408 : repeats=.FALSE.)
2457 8408 : CALL section_add_keyword(sub_print_key, keyword)
2458 8408 : CALL keyword_release(keyword)
2459 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2460 : description="Append the cube files when they already exist", &
2461 : default_l_val=.FALSE., &
2462 : lone_keyword_l_val=.TRUE., &
2463 8408 : repeats=.FALSE.)
2464 8408 : CALL section_add_keyword(sub_print_key, keyword)
2465 8408 : CALL keyword_release(keyword)
2466 8408 : CALL section_add_subsection(print_key, sub_print_key)
2467 8408 : CALL section_release(sub_print_key)
2468 :
2469 : CALL cp_print_key_section_create( &
2470 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2471 : description="Controls the printing of the cube files with the "// &
2472 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2473 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2474 : print_level=debug_print_level, &
2475 : filename="", &
2476 : each_iter_names=s2a("QS_SCF"), &
2477 : each_iter_values=(/0/), &
2478 33632 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2479 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2480 : description="The stride (X,Y,Z) used to write the cube file "// &
2481 : "(larger values result in smaller cube files). You can provide 3 "// &
2482 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2483 : n_var=-1, &
2484 : default_i_vals=(/2, 2, 2/), &
2485 : type_of_var=integer_t, &
2486 8408 : repeats=.FALSE.)
2487 8408 : CALL section_add_keyword(sub_print_key, keyword)
2488 8408 : CALL keyword_release(keyword)
2489 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2490 : description="Append the cube files when they already exist", &
2491 : default_l_val=.FALSE., &
2492 : lone_keyword_l_val=.TRUE., &
2493 8408 : repeats=.FALSE.)
2494 8408 : CALL section_add_keyword(sub_print_key, keyword)
2495 8408 : CALL keyword_release(keyword)
2496 8408 : CALL section_add_subsection(print_key, sub_print_key)
2497 8408 : CALL section_release(sub_print_key)
2498 :
2499 8408 : CALL section_add_subsection(section, print_key)
2500 8408 : CALL section_release(print_key)
2501 :
2502 8408 : END SUBROUTINE create_print_dft_section
2503 :
2504 : ! **************************************************************************************************
2505 : !> \brief ...
2506 : !> \param section ...
2507 : !> \author JGH
2508 : ! **************************************************************************************************
2509 8408 : SUBROUTINE create_bandstructure_section(section)
2510 : TYPE(section_type), POINTER :: section
2511 :
2512 : TYPE(keyword_type), POINTER :: keyword
2513 : TYPE(section_type), POINTER :: subsection
2514 :
2515 8408 : CPASSERT(.NOT. ASSOCIATED(section))
2516 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2517 : description="Specifies the k-points used in band structure calculation.", &
2518 8408 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2519 :
2520 8408 : NULLIFY (keyword)
2521 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2522 : description="File name used for band structure", &
2523 : usage="FILE_NAME <filename>", default_c_val="", &
2524 8408 : type_of_var=char_t, n_var=1)
2525 8408 : CALL section_add_keyword(section, keyword)
2526 8408 : CALL keyword_release(keyword)
2527 :
2528 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2529 : variants=(/"ADDED_BANDS"/), &
2530 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2531 16816 : default_i_val=0)
2532 8408 : CALL section_add_keyword(section, keyword)
2533 8408 : CALL keyword_release(keyword)
2534 :
2535 8408 : NULLIFY (subsection)
2536 8408 : CALL create_kpoint_set_section(subsection)
2537 8408 : CALL section_add_subsection(section, subsection)
2538 8408 : CALL section_release(subsection)
2539 :
2540 8408 : END SUBROUTINE create_bandstructure_section
2541 :
2542 : ! **************************************************************************************************
2543 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2544 : !> \param print_key ...
2545 : ! **************************************************************************************************
2546 8408 : SUBROUTINE create_mo_cubes_section(print_key)
2547 : TYPE(section_type), POINTER :: print_key
2548 :
2549 : TYPE(keyword_type), POINTER :: keyword
2550 :
2551 8408 : NULLIFY (keyword)
2552 :
2553 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2554 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2555 : " It can be used during a Real Time calculation to print the MOs."// &
2556 : " In this case, the density corresponding to the time dependent MO is printed"// &
2557 : " instead of the wave-function.", &
2558 8408 : print_level=high_print_level, filename="")
2559 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2560 : description="The stride (X,Y,Z) used to write the cube file "// &
2561 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2562 : " 1 number valid for all components.", &
2563 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2564 8408 : CALL section_add_keyword(print_key, keyword)
2565 8408 : CALL keyword_release(keyword)
2566 :
2567 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2568 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2569 : " Can also be useful in combination with STM calculations", &
2570 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2571 8408 : CALL section_add_keyword(print_key, keyword)
2572 8408 : CALL keyword_release(keyword)
2573 :
2574 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2575 : description="If the printkey is activated controls the number of lumos"// &
2576 : " that are printed and dumped as a cube (-1=all)", &
2577 8408 : default_i_val=0)
2578 8408 : CALL section_add_keyword(print_key, keyword)
2579 8408 : CALL keyword_release(keyword)
2580 : CALL keyword_create( &
2581 : keyword, __LOCATION__, name="nhomo", &
2582 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2583 : " eigenvalues are always all dumped", &
2584 8408 : default_i_val=1)
2585 8408 : CALL section_add_keyword(print_key, keyword)
2586 8408 : CALL keyword_release(keyword)
2587 :
2588 : CALL keyword_create( &
2589 : keyword, __LOCATION__, name="homo_list", &
2590 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2591 : " eigenvalues are always all dumped. It overrides nhomo.", &
2592 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2593 8408 : n_var=-1, repeats=.TRUE.)
2594 8408 : CALL section_add_keyword(print_key, keyword)
2595 8408 : CALL keyword_release(keyword)
2596 :
2597 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2598 : description="append the cube files when they already exist", &
2599 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2600 8408 : CALL section_add_keyword(print_key, keyword)
2601 8408 : CALL keyword_release(keyword)
2602 :
2603 8408 : END SUBROUTINE create_mo_cubes_section
2604 :
2605 : ! **************************************************************************************************
2606 : !> \brief ...
2607 : !> \param print_key ...
2608 : ! **************************************************************************************************
2609 8408 : SUBROUTINE create_dos_section(print_key)
2610 :
2611 : TYPE(section_type), POINTER :: print_key
2612 :
2613 : TYPE(keyword_type), POINTER :: keyword
2614 :
2615 8408 : NULLIFY (keyword)
2616 :
2617 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2618 : description="Print Density of States (DOS) (only available states from SCF)", &
2619 8408 : print_level=debug_print_level, common_iter_levels=1, filename="")
2620 :
2621 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2622 : description="Append the DOS obtained at different iterations to the output file. "// &
2623 : "By default the file is overwritten", &
2624 : usage="APPEND", default_l_val=.FALSE., &
2625 8408 : lone_keyword_l_val=.TRUE.)
2626 8408 : CALL section_add_keyword(print_key, keyword)
2627 8408 : CALL keyword_release(keyword)
2628 :
2629 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2630 : description="Histogramm energy spacing.", &
2631 8408 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2632 8408 : CALL section_add_keyword(print_key, keyword)
2633 8408 : CALL keyword_release(keyword)
2634 :
2635 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2636 : description="Specify the number of digits used to print density and occupation", &
2637 8408 : default_i_val=4)
2638 8408 : CALL section_add_keyword(print_key, keyword)
2639 8408 : CALL keyword_release(keyword)
2640 :
2641 8408 : END SUBROUTINE create_dos_section
2642 :
2643 : ! **************************************************************************************************
2644 : !> \brief ...
2645 : !> \param print_key ...
2646 : ! **************************************************************************************************
2647 25224 : SUBROUTINE create_pdos_section(print_key)
2648 :
2649 : TYPE(section_type), POINTER :: print_key
2650 :
2651 : TYPE(keyword_type), POINTER :: keyword
2652 : TYPE(section_type), POINTER :: subsection
2653 :
2654 25224 : NULLIFY (subsection)
2655 25224 : NULLIFY (keyword)
2656 :
2657 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2658 : description="Print out the DOS projected per kind and per angular momentum ", &
2659 25224 : print_level=debug_print_level, common_iter_levels=1, filename="")
2660 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2661 : description="Print out pdos distinguishing all angular momentum components.", &
2662 : usage="COMPONENTS", default_l_val=.FALSE., &
2663 25224 : lone_keyword_l_val=.TRUE.)
2664 25224 : CALL section_add_keyword(print_key, keyword)
2665 25224 : CALL keyword_release(keyword)
2666 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2667 : description="Append the pdos obtained at different iterations to the pdos output file. "// &
2668 : "By default the file is overwritten", &
2669 : usage="APPEND", default_l_val=.FALSE., &
2670 25224 : lone_keyword_l_val=.TRUE.)
2671 25224 : CALL section_add_keyword(print_key, keyword)
2672 25224 : CALL keyword_release(keyword)
2673 : CALL keyword_create( &
2674 : keyword, __LOCATION__, name="NLUMO", &
2675 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2676 : "CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
2677 25224 : usage="NLUMO integer", default_i_val=0)
2678 25224 : CALL section_add_keyword(print_key, keyword)
2679 25224 : CALL keyword_release(keyword)
2680 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_MO", &
2681 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2682 25224 : usage="OUT_EACH_MO integer", default_i_val=-1)
2683 25224 : CALL section_add_keyword(print_key, keyword)
2684 25224 : CALL keyword_release(keyword)
2685 :
2686 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2687 : description="Controls the printing of local PDOS, projected on subsets"// &
2688 : " of atoms given through lists", &
2689 25224 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2690 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2691 : description="Print out pdos distinguishing all angular momentum components.", &
2692 : usage="COMPONENTS", default_l_val=.FALSE., &
2693 25224 : lone_keyword_l_val=.TRUE.)
2694 25224 : CALL section_add_keyword(subsection, keyword)
2695 25224 : CALL keyword_release(keyword)
2696 :
2697 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2698 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2699 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2700 25224 : n_var=-1, repeats=.TRUE.)
2701 25224 : CALL section_add_keyword(subsection, keyword)
2702 25224 : CALL keyword_release(keyword)
2703 :
2704 25224 : CALL section_add_subsection(print_key, subsection)
2705 25224 : CALL section_release(subsection)
2706 :
2707 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2708 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2709 : " the volume is defined in terms of position with respect to atoms in the lists", &
2710 25224 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2711 :
2712 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2713 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2714 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2715 25224 : n_var=-1, repeats=.TRUE.)
2716 25224 : CALL section_add_keyword(subsection, keyword)
2717 25224 : CALL keyword_release(keyword)
2718 :
2719 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2720 : description="range of positions in Cartesian direction x: all grid points within "// &
2721 : "this range from at least one atom of the list are considered", &
2722 25224 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2723 25224 : CALL section_add_keyword(subsection, keyword)
2724 25224 : CALL keyword_release(keyword)
2725 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2726 : description="range of positions in Cartesian direction y: all grid points within "// &
2727 : "this range from at least one atom of the list are considered", &
2728 25224 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2729 25224 : CALL section_add_keyword(subsection, keyword)
2730 25224 : CALL keyword_release(keyword)
2731 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2732 : description="range of positions in Cartesian direction z: all grid points within "// &
2733 : "this range from at least one atom of the list are considered", &
2734 25224 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2735 25224 : CALL section_add_keyword(subsection, keyword)
2736 25224 : CALL keyword_release(keyword)
2737 :
2738 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2739 : description="only project states with the eigenvalues in the given interval. "// &
2740 : "Default is all states.", &
2741 25224 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2742 25224 : CALL section_add_keyword(subsection, keyword)
2743 25224 : CALL keyword_release(keyword)
2744 :
2745 25224 : CALL section_add_subsection(print_key, subsection)
2746 25224 : CALL section_release(subsection)
2747 :
2748 25224 : END SUBROUTINE create_pdos_section
2749 :
2750 : ! **************************************************************************************************
2751 : !> \brief ...
2752 : !> \param print_key ...
2753 : ! **************************************************************************************************
2754 8408 : SUBROUTINE create_wannier_section(print_key)
2755 :
2756 : TYPE(section_type), POINTER :: print_key
2757 :
2758 : TYPE(keyword_type), POINTER :: keyword
2759 :
2760 8408 : NULLIFY (keyword)
2761 :
2762 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2763 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2764 8408 : print_level=debug_print_level, common_iter_levels=1, filename="")
2765 :
2766 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2767 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2768 : usage="SEED_NAME filename", default_c_val="wannier90", &
2769 8408 : n_var=1, type_of_var=char_t)
2770 8408 : CALL section_add_keyword(print_key, keyword)
2771 8408 : CALL keyword_release(keyword)
2772 :
2773 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2774 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2775 8408 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t)
2776 8408 : CALL section_add_keyword(print_key, keyword)
2777 8408 : CALL keyword_release(keyword)
2778 :
2779 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2780 : variants=(/"ADDED_BANDS"/), &
2781 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2782 16816 : default_i_val=0)
2783 8408 : CALL section_add_keyword(print_key, keyword)
2784 8408 : CALL keyword_release(keyword)
2785 :
2786 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2787 : description="List of Bands excluded in the Wannier calculation.", &
2788 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2789 8408 : type_of_var=integer_t)
2790 8408 : CALL section_add_keyword(print_key, keyword)
2791 8408 : CALL keyword_release(keyword)
2792 :
2793 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2794 : description="Number of Wannier functions to be calculated. ", &
2795 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2796 8408 : repeats=.TRUE., type_of_var=integer_t)
2797 8408 : CALL section_add_keyword(print_key, keyword)
2798 8408 : CALL keyword_release(keyword)
2799 :
2800 8408 : END SUBROUTINE create_wannier_section
2801 :
2802 : ! **************************************************************************************************
2803 : !> \brief ...
2804 : !> \param print_key ...
2805 : ! **************************************************************************************************
2806 8408 : SUBROUTINE create_stm_section(print_key)
2807 : TYPE(section_type), POINTER :: print_key
2808 :
2809 : TYPE(keyword_type), POINTER :: keyword
2810 :
2811 8408 : NULLIFY (keyword)
2812 :
2813 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2814 : description="Controls the printing of cubes for the generation of STM images.", &
2815 8408 : print_level=debug_print_level, filename="")
2816 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2817 : description="The stride (X,Y,Z) used to write the cube file "// &
2818 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2819 : " 1 number valid for all components.", &
2820 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2821 8408 : CALL section_add_keyword(print_key, keyword)
2822 8408 : CALL keyword_release(keyword)
2823 :
2824 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2825 : description="If the printkey is activated controls the number of additional lumos"// &
2826 : " that are computed to be able to reproduce STM images obtained"// &
2827 : " from positive bias (imaging unoccupied states)", &
2828 8408 : default_i_val=0)
2829 8408 : CALL section_add_keyword(print_key, keyword)
2830 8408 : CALL keyword_release(keyword)
2831 :
2832 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2833 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2834 : "Orbital densities are summed according to the bias energy. "// &
2835 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2836 : "While positive values sum states in the range [EF,EF+bias[. "// &
2837 : "If positive biases are used, sufficiently many unoccupied stated "// &
2838 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2839 8408 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
2840 8408 : CALL section_add_keyword(print_key, keyword)
2841 8408 : CALL keyword_release(keyword)
2842 :
2843 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2844 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2845 : repeats=.TRUE., &
2846 : default_i_val=orb_s, &
2847 : usage="TH_TORB s dz2", &
2848 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2849 : enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), &
2850 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2851 8408 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2852 8408 : CALL section_add_keyword(print_key, keyword)
2853 8408 : CALL keyword_release(keyword)
2854 :
2855 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2856 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2857 : " with STS experiments, where specific energy ranges are addressed, here"// &
2858 : " one can set a different reference energy."// &
2859 : " The energy range is anyway controlled by the BIAS", &
2860 8408 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2861 8408 : CALL section_add_keyword(print_key, keyword)
2862 8408 : CALL keyword_release(keyword)
2863 :
2864 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2865 : description="append the cube files when they already exist", &
2866 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2867 8408 : CALL section_add_keyword(print_key, keyword)
2868 8408 : CALL keyword_release(keyword)
2869 :
2870 8408 : END SUBROUTINE create_stm_section
2871 :
2872 : ! **************************************************************************************************
2873 : !> \brief ...
2874 : !> \param section ...
2875 : ! **************************************************************************************************
2876 8408 : SUBROUTINE create_wfn_mix_section(section)
2877 :
2878 : TYPE(section_type), POINTER :: section
2879 :
2880 : TYPE(keyword_type), POINTER :: keyword
2881 : TYPE(section_type), POINTER :: subsection
2882 :
2883 8408 : NULLIFY (subsection)
2884 8408 : NULLIFY (keyword)
2885 :
2886 8408 : CPASSERT(.NOT. ASSOCIATED(section))
2887 :
2888 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2889 : description="A section that allows manipulation of the MO coeffs, "// &
2890 : "e.g. for changing a ground state into an excited state. "// &
2891 : "Starting from a copy of the original MOs, changes can be made "// &
2892 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2893 : "This method is called after an SCF optimization or before an RTP run if "// &
2894 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2895 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2896 : "INITIAL_WFN=RESTART_WFN.", &
2897 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2898 :
2899 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2900 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2901 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2902 : "RTP or EMD directly. Not that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, this keyword "// &
2903 : "is not used: the mixed wfn is used to start the time-dependent run. "// &
2904 : "Default value is False.", &
2905 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2906 8408 : CALL section_add_keyword(section, keyword)
2907 8408 : CALL keyword_release(keyword)
2908 :
2909 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2910 : description="update a result MO with with a linear combination of of original MOs."// &
2911 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x.", &
2912 8408 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2913 :
2914 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2915 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2916 : "set to 1 for the HOMO, to 3 for the HOMO-3.", &
2917 8408 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2918 8408 : CALL section_add_keyword(subsection, keyword)
2919 8408 : CALL keyword_release(keyword)
2920 :
2921 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2922 : description="Specifies the MO according to "// &
2923 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2924 : "of MARK_STATES in MOLECULAR_STATES", &
2925 8408 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2926 8408 : CALL section_add_keyword(subsection, keyword)
2927 8408 : CALL keyword_release(keyword)
2928 :
2929 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2930 : description="Spin of the MO (y) to be modified.", &
2931 : enum_c_vals=s2a("Alpha", "Beta"), &
2932 : enum_i_vals=(/1, 2/), & ! direct index in array
2933 : default_i_val=1, &
2934 8408 : enum_desc=s2a("Majority spin", "Minority spin"))
2935 8408 : CALL section_add_keyword(subsection, keyword)
2936 8408 : CALL keyword_release(keyword)
2937 :
2938 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2939 : description="Scaling factor of the result variable (a).", &
2940 8408 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2941 8408 : CALL section_add_keyword(subsection, keyword)
2942 8408 : CALL keyword_release(keyword)
2943 :
2944 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2945 : description="Index of the original MO (x). "// &
2946 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2947 : "the HOMO and to 3 for the HOMO-3. "// &
2948 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2949 : "the LUMO and to 3 for the LUMO+3. "// &
2950 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2951 : "set of MOs: set to 1 to point to the HOMO and to 3 for the HOMO-3. "// &
2952 : "Do not set to zero or negative values.", &
2953 8408 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2954 8408 : CALL section_add_keyword(subsection, keyword)
2955 8408 : CALL keyword_release(keyword)
2956 :
2957 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2958 : description="Specifies the MO according to "// &
2959 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2960 : "of MARK_STATES in MOLECULAR_STATES", &
2961 8408 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2962 8408 : CALL section_add_keyword(subsection, keyword)
2963 8408 : CALL keyword_release(keyword)
2964 :
2965 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2966 : description="Spin of the MO (x) to be modified.", &
2967 : enum_c_vals=s2a("Alpha", "Beta"), &
2968 : enum_i_vals=(/1, 2/), & ! direct index in array
2969 : default_i_val=1, &
2970 8408 : enum_desc=s2a("Majority spin", "Minority spin"))
2971 8408 : CALL section_add_keyword(subsection, keyword)
2972 8408 : CALL keyword_release(keyword)
2973 :
2974 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2975 : description="Scaling factor of the result variable (b).", &
2976 8408 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2977 8408 : CALL section_add_keyword(subsection, keyword)
2978 8408 : CALL keyword_release(keyword)
2979 :
2980 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2981 : description="Type of the orgine MO. Note that using VIRTUAL along with an RTP run with "// &
2982 : "INITIAL_WFN=RESTART_WFN will probably crash since no virtual state "// &
2983 : "will be available.", &
2984 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2985 : usage="ORIG_TYPE OCCUPIED", &
2986 : default_i_val=wfn_mix_orig_occ, &
2987 : enum_desc=s2a("The original MO is in the MOs matrix itself.", &
2988 : "The original MO is not in the MOs matrix but in the 'unoccupied' one. "// &
2989 : "The SCF cycle shall provide it.", &
2990 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2991 : "ORIG_EXT_FILE_NAME to define its name."), &
2992 8408 : enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
2993 8408 : CALL section_add_keyword(subsection, keyword)
2994 8408 : CALL keyword_release(keyword)
2995 :
2996 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2997 : description="Name of the wavefunction file to read the original MO from. "// &
2998 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2999 : "If no file is specified, the run will crash. "// &
3000 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
3001 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
3002 : "from the SCF cycle.", &
3003 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
3004 8408 : default_lc_val="EMPTY")
3005 8408 : CALL section_add_keyword(subsection, keyword)
3006 8408 : CALL keyword_release(keyword)
3007 :
3008 8408 : CALL section_add_subsection(section, subsection)
3009 8408 : CALL section_release(subsection)
3010 :
3011 8408 : END SUBROUTINE create_wfn_mix_section
3012 :
3013 : ! **************************************************************************************************
3014 : !> \brief creates the input section for the qs part
3015 : !> \param section the section to create
3016 : !> \author teo
3017 : ! **************************************************************************************************
3018 8408 : SUBROUTINE create_qs_section(section)
3019 : TYPE(section_type), POINTER :: section
3020 :
3021 : TYPE(keyword_type), POINTER :: keyword
3022 : TYPE(section_type), POINTER :: subsection
3023 :
3024 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3025 : CALL section_create(section, __LOCATION__, name="qs", &
3026 : description="parameters needed to set up the Quickstep framework", &
3027 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3028 :
3029 8408 : NULLIFY (keyword, subsection)
3030 :
3031 : ! Reals
3032 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DEFAULT", &
3033 : description="Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT", &
3034 8408 : usage="EPS_DEFAULT real", default_r_val=1.0E-10_dp)
3035 8408 : CALL section_add_keyword(section, keyword)
3036 8408 : CALL keyword_release(keyword)
3037 :
3038 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CORE_CHARGE", &
3039 : description="Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value", &
3040 8408 : usage="EPS_CORE_CHARGE real", type_of_var=real_t)
3041 8408 : CALL section_add_keyword(section, keyword)
3042 8408 : CALL keyword_release(keyword)
3043 :
3044 : CALL keyword_create( &
3045 : keyword, __LOCATION__, name="EPS_GVG_RSPACE", &
3046 : variants=(/"EPS_GVG"/), &
3047 : description="Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value", &
3048 16816 : usage="EPS_GVG_RSPACE real", type_of_var=real_t)
3049 8408 : CALL section_add_keyword(section, keyword)
3050 8408 : CALL keyword_release(keyword)
3051 :
3052 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
3053 : description="Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value", &
3054 8408 : usage="EPS_PGF_ORB real", type_of_var=real_t)
3055 8408 : CALL section_add_keyword(section, keyword)
3056 8408 : CALL keyword_release(keyword)
3057 :
3058 : CALL keyword_create( &
3059 : keyword, __LOCATION__, name="EPS_KG_ORB", &
3060 : description="Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value", &
3061 : usage="EPS_KG_ORB 1.0E-8", &
3062 8408 : type_of_var=real_t)
3063 8408 : CALL section_add_keyword(section, keyword)
3064 8408 : CALL keyword_release(keyword)
3065 :
3066 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PPL", &
3067 : description="Adjusts the precision for the local part of the pseudo potential. ", &
3068 8408 : usage="EPS_PPL real", type_of_var=real_t, default_r_val=1.0E-2_dp)
3069 8408 : CALL section_add_keyword(section, keyword)
3070 8408 : CALL keyword_release(keyword)
3071 :
3072 : CALL keyword_create( &
3073 : keyword, __LOCATION__, name="EPS_PPNL", &
3074 : description="Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value", &
3075 8408 : usage="EPS_PPNL real", type_of_var=real_t)
3076 8408 : CALL section_add_keyword(section, keyword)
3077 8408 : CALL keyword_release(keyword)
3078 :
3079 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CPC", &
3080 : description="Sets precision of the GAPW projection. Overrides EPS_DEFAULT value", &
3081 8408 : usage="EPS_CPC real", type_of_var=real_t)
3082 8408 : CALL section_add_keyword(section, keyword)
3083 8408 : CALL keyword_release(keyword)
3084 :
3085 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO", &
3086 : description="Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value", &
3087 8408 : usage="EPS_RHO real", type_of_var=real_t)
3088 8408 : CALL section_add_keyword(section, keyword)
3089 8408 : CALL keyword_release(keyword)
3090 :
3091 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO_RSPACE", &
3092 : description="Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value."// &
3093 : " Overrides EPS_RHO value", &
3094 8408 : usage="EPS_RHO_RSPACE real", type_of_var=real_t)
3095 8408 : CALL section_add_keyword(section, keyword)
3096 8408 : CALL keyword_release(keyword)
3097 :
3098 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RHO_GSPACE", &
3099 : description="Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value."// &
3100 : " Overrides EPS_RHO value", &
3101 8408 : usage="EPS_RHO_GSPACE real", type_of_var=real_t)
3102 8408 : CALL section_add_keyword(section, keyword)
3103 8408 : CALL keyword_release(keyword)
3104 :
3105 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MATRIX", &
3106 : description="Sets the threshold for filtering matrix elements.", &
3107 8408 : usage="EPS_FILTER_MATRIX 1.0E-6", type_of_var=real_t, default_r_val=0.0E0_dp)
3108 8408 : CALL section_add_keyword(section, keyword)
3109 8408 : CALL keyword_release(keyword)
3110 :
3111 : CALL keyword_create(keyword, __LOCATION__, name="EPSFIT", &
3112 : variants=(/"EPS_FIT"/), &
3113 : description="GAPW: precision to give the extension of a hard gaussian ", &
3114 16816 : usage="EPSFIT real", default_r_val=1.0E-4_dp)
3115 8408 : CALL section_add_keyword(section, keyword)
3116 8408 : CALL keyword_release(keyword)
3117 :
3118 : CALL keyword_create(keyword, __LOCATION__, name="EPSISO", &
3119 : variants=(/"EPS_ISO"/), &
3120 : description="GAPW: precision to determine an isolated projector", &
3121 16816 : usage="EPSISO real", default_r_val=1.0E-12_dp)
3122 8408 : CALL section_add_keyword(section, keyword)
3123 8408 : CALL keyword_release(keyword)
3124 :
3125 : CALL keyword_create(keyword, __LOCATION__, name="EPSSVD", &
3126 : variants=(/"EPS_SVD"/), &
3127 : description="GAPW: tolerance used in the singular value decomposition of the projector matrix", &
3128 16816 : usage="EPS_SVD real", default_r_val=1.0E-8_dp)
3129 8408 : CALL section_add_keyword(section, keyword)
3130 8408 : CALL keyword_release(keyword)
3131 :
3132 : CALL keyword_create(keyword, __LOCATION__, name="EPSRHO0", &
3133 : variants=s2a("EPSVRHO0", "EPS_VRHO0"), &
3134 : description="GAPW : precision to determine the range of V(rho0-rho0soft)", &
3135 8408 : usage="EPSRHO0 real", default_r_val=1.0E-6_dp)
3136 8408 : CALL section_add_keyword(section, keyword)
3137 8408 : CALL keyword_release(keyword)
3138 :
3139 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA0_HARD", &
3140 : variants=s2a("ALPHA0_H", "ALPHA0"), &
3141 : description="GAPW: Exponent for hard compensation charge", &
3142 8408 : usage="ALPHA0_HARD real", default_r_val=0.0_dp)
3143 8408 : CALL section_add_keyword(section, keyword)
3144 8408 : CALL keyword_release(keyword)
3145 :
3146 : CALL keyword_create( &
3147 : keyword, __LOCATION__, name="FORCE_PAW", &
3148 : description="Use the GAPW scheme also for atoms with soft basis sets, i.e. "// &
3149 : "the local densities are computed even if hard and soft should be equal. "// &
3150 : "If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. "// &
3151 : "the corresponding density contribution goes on the global grid and is expanded in PW. "// &
3152 : "This option nullifies the effect of the GPW_TYPE in the atomic KIND", &
3153 : usage="FORCE_PAW", &
3154 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3155 8408 : CALL section_add_keyword(section, keyword)
3156 8408 : CALL keyword_release(keyword)
3157 :
3158 : CALL keyword_create(keyword, __LOCATION__, name="MAX_RAD_LOCAL", &
3159 : description="GAPW : maximum radius of gaussian functions"// &
3160 : " included in the generation of projectors", &
3161 8408 : usage="MAX_RAD_LOCAL real", default_r_val=25.0_dp)
3162 8408 : CALL section_add_keyword(section, keyword)
3163 8408 : CALL keyword_release(keyword)
3164 :
3165 : CALL keyword_create(keyword, __LOCATION__, name="GAPW_1C_BASIS", &
3166 : description="Specifies how to construct the GAPW one center basis set. "// &
3167 : "Default is to use the primitives from the orbital basis.", &
3168 : usage="GAPW_1C_BASIS MEDIUM", &
3169 : enum_c_vals=s2a("ORB", "EXT_SMALL", "EXT_MEDIUM", "EXT_LARGE", "EXT_VERY_LARGE"), &
3170 : enum_desc=s2a("Use orbital basis set.", &
3171 : "Extension using Small number of primitive Gaussians.", &
3172 : "Extension using Medium number of primitive Gaussians.", &
3173 : "Extension using Large number of primitive Gaussians.", &
3174 : "Extension using Very Large number of primitive Gaussians."), &
3175 : enum_i_vals=(/gapw_1c_orb, gapw_1c_small, gapw_1c_medium, &
3176 : gapw_1c_large, gapw_1c_very_large/), &
3177 8408 : default_i_val=gapw_1c_orb)
3178 8408 : CALL section_add_keyword(section, keyword)
3179 8408 : CALL keyword_release(keyword)
3180 :
3181 : CALL keyword_create(keyword, __LOCATION__, name="MIN_PAIR_LIST_RADIUS", &
3182 : description="Set the minimum value [Bohr] for the overlap pair list radius."// &
3183 : " Default is 0.0 Bohr, negative values are changed to the cell size."// &
3184 : " This allows to control the sparsity of the KS matrix for HFX calculations.", &
3185 8408 : usage="MIN_PAIR_LIST_RADIUS real", default_r_val=0.0_dp)
3186 8408 : CALL section_add_keyword(section, keyword)
3187 8408 : CALL keyword_release(keyword)
3188 :
3189 : ! Logicals
3190 : CALL keyword_create(keyword, __LOCATION__, name="LS_SCF", &
3191 : description="Perform a linear scaling SCF", &
3192 : usage="LS_SCF", lone_keyword_l_val=.TRUE., &
3193 8408 : default_l_val=.FALSE.)
3194 8408 : CALL section_add_keyword(section, keyword)
3195 8408 : CALL keyword_release(keyword)
3196 :
3197 : CALL keyword_create(keyword, __LOCATION__, name="ALMO_SCF", &
3198 : description="Perform ALMO SCF", &
3199 : usage="ALMO_SCF", lone_keyword_l_val=.TRUE., &
3200 8408 : default_l_val=.FALSE.)
3201 8408 : CALL section_add_keyword(section, keyword)
3202 8408 : CALL keyword_release(keyword)
3203 :
3204 : CALL keyword_create(keyword, __LOCATION__, name="TRANSPORT", &
3205 : description="Perform transport calculations (coupling CP2K and OMEN)", &
3206 : usage="TRANSPORT", lone_keyword_l_val=.TRUE., &
3207 8408 : default_l_val=.FALSE.)
3208 8408 : CALL section_add_keyword(section, keyword)
3209 8408 : CALL keyword_release(keyword)
3210 :
3211 : CALL keyword_create(keyword, __LOCATION__, name="KG_METHOD", &
3212 : description="Use a Kim-Gordon-like scheme.", &
3213 : usage="KG_METHOD", lone_keyword_l_val=.TRUE., &
3214 33632 : default_l_val=.FALSE., citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
3215 8408 : CALL section_add_keyword(section, keyword)
3216 8408 : CALL keyword_release(keyword)
3217 :
3218 : CALL keyword_create(keyword, __LOCATION__, name="REF_EMBED_SUBSYS", &
3219 : description="A total, reference, system in DFT embedding. ", &
3220 : usage="REF_EMBED_SUBSYS FALSE", &
3221 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3222 8408 : CALL section_add_keyword(section, keyword)
3223 8408 : CALL keyword_release(keyword)
3224 :
3225 : CALL keyword_create(keyword, __LOCATION__, name="CLUSTER_EMBED_SUBSYS", &
3226 : description="A cluster treated with DFT in DFT embedding. ", &
3227 : usage="CLUSTER_EMBED_SUBSYS FALSE", &
3228 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3229 8408 : CALL section_add_keyword(section, keyword)
3230 8408 : CALL keyword_release(keyword)
3231 :
3232 : CALL keyword_create(keyword, __LOCATION__, name="HIGH_LEVEL_EMBED_SUBSYS", &
3233 : description="A cluster treated with a high-level method in DFT embedding. ", &
3234 : usage="HIGH_LEVEL_EMBED_SUBSYS FALSE", &
3235 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3236 8408 : CALL section_add_keyword(section, keyword)
3237 8408 : CALL keyword_release(keyword)
3238 :
3239 : CALL keyword_create(keyword, __LOCATION__, name="DFET_EMBEDDED", &
3240 : description="Calculation with DFT-embedding potential. ", &
3241 : usage="DFET_EMBEDDED FALSE", &
3242 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3243 8408 : CALL section_add_keyword(section, keyword)
3244 8408 : CALL keyword_release(keyword)
3245 :
3246 : CALL keyword_create(keyword, __LOCATION__, name="DMFET_EMBEDDED", &
3247 : description="Calculation with DM embedding potential. ", &
3248 : usage="DMFET_EMBEDDED FALSE", &
3249 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3250 8408 : CALL section_add_keyword(section, keyword)
3251 8408 : CALL keyword_release(keyword)
3252 :
3253 : ! Integers
3254 : CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
3255 : description="Order of Gaussian type expansion of Slater orbital basis sets.", &
3256 8408 : usage="STO_NG", default_i_val=6)
3257 8408 : CALL section_add_keyword(section, keyword)
3258 8408 : CALL keyword_release(keyword)
3259 :
3260 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN1", &
3261 : variants=(/"LMAXRHO1"/), &
3262 : description="GAPW : max L number for expansion of the atomic densities in spherical gaussians", &
3263 : usage="LMAXN1 integer", &
3264 16816 : default_i_val=-1)
3265 8408 : CALL section_add_keyword(section, keyword)
3266 8408 : CALL keyword_release(keyword)
3267 :
3268 : CALL keyword_create(keyword, __LOCATION__, name="LMAXN0", &
3269 : variants=(/"LMAXRHO0"/), &
3270 : description="GAPW : max L number for the expansion compensation densities in spherical gaussians", &
3271 : usage="LMAXN0 integer", &
3272 16816 : default_i_val=2)
3273 8408 : CALL section_add_keyword(section, keyword)
3274 8408 : CALL keyword_release(keyword)
3275 :
3276 : CALL keyword_create(keyword, __LOCATION__, name="LADDN0", &
3277 : description="GAPW : integer added to the max L of the basis set, used to determine the "// &
3278 : "maximum value of L for the compensation charge density.", &
3279 : usage="LADDN0 integer", &
3280 8408 : default_i_val=99)
3281 8408 : CALL section_add_keyword(section, keyword)
3282 8408 : CALL keyword_release(keyword)
3283 :
3284 : ! Characters
3285 : CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", &
3286 : description="GAPW: algorithm to construct the atomic radial grids", &
3287 : usage="QUADRATURE GC_SIMPLE", &
3288 : enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
3289 : enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
3290 : enum_desc=s2a("Gauss-Chebyshev quadrature", &
3291 : "Transformed Gauss-Chebyshev quadrature", &
3292 : "Logarithmic transformed Gauss-Chebyshev quadrature"), &
3293 8408 : default_i_val=do_gapw_log)
3294 8408 : CALL section_add_keyword(section, keyword)
3295 8408 : CALL keyword_release(keyword)
3296 :
3297 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID", &
3298 : description="What kind of PW_GRID should be employed", &
3299 : usage="PW_GRID NS-FULLSPACE", &
3300 : enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
3301 : enum_desc=s2a("- not tested", " tested", " - not tested"), &
3302 : enum_i_vals=(/do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace/), &
3303 8408 : default_i_val=do_pwgrid_ns_fullspace)
3304 8408 : CALL section_add_keyword(section, keyword)
3305 8408 : CALL keyword_release(keyword)
3306 :
3307 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT", &
3308 : description="Force a particular real-space layout for the plane waves grids. "// &
3309 : "Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. "// &
3310 : "The default (/-1,-1/) causes CP2K to select a good value, "// &
3311 : "i.e. plane distributed for large grids, more general distribution for small grids.", &
3312 : usage="PW_GRID_LAYOUT 4 16", &
3313 : repeats=.FALSE., n_var=2, &
3314 8408 : default_i_vals=(/-1, -1/))
3315 8408 : CALL section_add_keyword(section, keyword)
3316 8408 : CALL keyword_release(keyword)
3317 :
3318 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_BLOCKED", &
3319 : description="Can be used to set the distribution in g-space for the pw grids and their FFT.", &
3320 : usage="PW_GRID_BLOCKED FREE", &
3321 : enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
3322 : enum_desc=s2a("CP2K will select an appropriate value", "blocked", "not blocked"), &
3323 : enum_i_vals=(/do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false/), &
3324 8408 : default_i_val=do_pw_grid_blocked_free)
3325 8408 : CALL section_add_keyword(section, keyword)
3326 8408 : CALL keyword_release(keyword)
3327 :
3328 : CALL keyword_create( &
3329 : keyword, __LOCATION__, name="EXTRAPOLATION", &
3330 : variants=s2a("INTERPOLATION", "WF_INTERPOLATION"), &
3331 : description="Extrapolation strategy for the wavefunction during e.g. MD. "// &
3332 : "Not all options are available for all simulation methods. "// &
3333 : "PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.", &
3334 : citations=(/Kolafa2004, VandeVondele2005a, Kuhne2007/), &
3335 : usage="EXTRAPOLATION PS", &
3336 : enum_c_vals=s2a("USE_GUESS", "USE_PREV_P", "USE_PREV_RHO_R", "LINEAR_WF", &
3337 : "LINEAR_P", "LINEAR_PS", "USE_PREV_WF", "PS", "FROZEN", "ASPC"), &
3338 : enum_desc=s2a( &
3339 : "Use the method specified with SCF_GUESS, i.e. no extrapolation", &
3340 : "Use the previous density matrix", &
3341 : "Use the previous density in real space", &
3342 : "Linear extrapolation of the wavefunction (not available for K-points)", &
3343 : "Linear extrapolation of the density matrix", &
3344 : "Linear extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
3345 : "Use the previous wavefunction (not available for K-points)", &
3346 : "Higher order extrapolation of the density matrix times the overlap matrix (not available for K-points)", &
3347 : "Frozen ...", &
3348 : "Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy. "// &
3349 : "(not available for K-points)"), &
3350 : enum_i_vals=(/ &
3351 : wfi_use_guess_method_nr, &
3352 : wfi_use_prev_p_method_nr, &
3353 : wfi_use_prev_rho_r_method_nr, &
3354 : wfi_linear_wf_method_nr, &
3355 : wfi_linear_p_method_nr, &
3356 : wfi_linear_ps_method_nr, &
3357 : wfi_use_prev_wf_method_nr, &
3358 : wfi_ps_method_nr, &
3359 : wfi_frozen_method_nr, &
3360 : wfi_aspc_nr/), &
3361 33632 : default_i_val=wfi_aspc_nr)
3362 8408 : CALL section_add_keyword(section, keyword)
3363 8408 : CALL keyword_release(keyword)
3364 :
3365 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
3366 : description="Order for the PS or ASPC extrapolation (typically 2-4). "// &
3367 : "Higher order might bring more accuracy, but comes, "// &
3368 : "for large systems, also at some cost. "// &
3369 : "In some cases, a high order extrapolation is not stable,"// &
3370 : " and the order needs to be reduced.", &
3371 8408 : usage="EXTRAPOLATION_ORDER {integer}", default_i_val=3)
3372 8408 : CALL section_add_keyword(section, keyword)
3373 8408 : CALL keyword_release(keyword)
3374 :
3375 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
3376 : description="Specifies the electronic structure method that should be employed", &
3377 : usage="METHOD GAPW", &
3378 : enum_c_vals=s2a("GAPW", "GAPW_XC", "GPW", "LRIGPW", "RIGPW", &
3379 : "MNDO", "MNDOD", "AM1", "PM3", "PM6", "PM6-FM", "PDG", "RM1", "PNNL", "DFTB", "xTB", "OFGPW"), &
3380 : enum_desc=s2a("Gaussian and augmented plane waves method", &
3381 : "Gaussian and augmented plane waves method only for XC", &
3382 : "Gaussian and plane waves method", &
3383 : "Local resolution of identity method", &
3384 : "Resolution of identity method for HXC terms", &
3385 : "MNDO semiempirical", "MNDO-d semiempirical", "AM1 semiempirical", &
3386 : "PM3 semiempirical", "PM6 semiempirical", "PM6-FM semiempirical", "PDG semiempirical", &
3387 : "RM1 semiempirical", &
3388 : "PNNL semiempirical", &
3389 : "DFTB Density Functional based Tight-Binding", &
3390 : "GFN-xTB Extended Tight-Binding", &
3391 : "OFGPW Orbital-free GPW method"), &
3392 : enum_i_vals=(/do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_rigpw, &
3393 : do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
3394 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, &
3395 : do_method_pnnl, do_method_dftb, do_method_xtb, do_method_ofgpw/), &
3396 : citations=(/Lippert1997, Lippert1999, Krack2000, VandeVondele2005a, &
3397 : VandeVondele2006, Dewar1977, Dewar1985, Rocha2006, Stewart1989, Thiel1992, &
3398 : Repasky2002, Stewart2007, VanVoorhis2015, Schenter2008/), &
3399 126120 : default_i_val=do_method_gpw)
3400 8408 : CALL section_add_keyword(section, keyword)
3401 8408 : CALL keyword_release(keyword)
3402 :
3403 : CALL keyword_create(keyword, __LOCATION__, name="CORE_PPL", &
3404 : description="Specifies the method used to calculate the local pseudopotential contribution.", &
3405 : usage="CORE_PPL ANALYTIC", &
3406 : enum_c_vals=s2a("ANALYTIC", "GRID"), &
3407 : enum_desc=s2a("Analytic integration of integrals", &
3408 : "Numerical integration on real space grid. Lumped together with core charge"), &
3409 : enum_i_vals=(/do_ppl_analytic, do_ppl_grid/), &
3410 8408 : default_i_val=do_ppl_analytic)
3411 8408 : CALL section_add_keyword(section, keyword)
3412 8408 : CALL keyword_release(keyword)
3413 :
3414 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_RESTART_FILE_NAME", &
3415 : description="Root of the file name where to read the embedding "// &
3416 : "potential guess.", &
3417 : usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
3418 8408 : type_of_var=lchar_t)
3419 8408 : CALL section_add_keyword(section, keyword)
3420 8408 : CALL keyword_release(keyword)
3421 :
3422 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_CUBE_FILE_NAME", &
3423 : description="Root of the file name where to read the embedding "// &
3424 : "potential (guess) as a cube.", &
3425 : usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
3426 8408 : type_of_var=lchar_t)
3427 8408 : CALL section_add_keyword(section, keyword)
3428 8408 : CALL keyword_release(keyword)
3429 :
3430 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_SPIN_CUBE_FILE_NAME", &
3431 : description="Root of the file name where to read the spin part "// &
3432 : "of the embedding potential (guess) as a cube.", &
3433 : usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
3434 8408 : type_of_var=lchar_t)
3435 8408 : CALL section_add_keyword(section, keyword)
3436 8408 : CALL keyword_release(keyword)
3437 :
3438 8408 : CALL create_distribution_section(subsection)
3439 8408 : CALL section_add_subsection(section, subsection)
3440 8408 : CALL section_release(subsection)
3441 :
3442 8408 : CALL create_dftb_control_section(subsection)
3443 8408 : CALL section_add_subsection(section, subsection)
3444 8408 : CALL section_release(subsection)
3445 :
3446 8408 : CALL create_xtb_control_section(subsection)
3447 8408 : CALL section_add_subsection(section, subsection)
3448 8408 : CALL section_release(subsection)
3449 :
3450 8408 : CALL create_se_control_section(subsection)
3451 8408 : CALL section_add_subsection(section, subsection)
3452 8408 : CALL section_release(subsection)
3453 :
3454 8408 : CALL create_mulliken_section(subsection)
3455 8408 : CALL section_add_subsection(section, subsection)
3456 8408 : CALL section_release(subsection)
3457 :
3458 8408 : CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT")
3459 8408 : CALL section_add_subsection(section, subsection)
3460 8408 : CALL section_release(subsection)
3461 :
3462 8408 : CALL create_cdft_control_section(subsection)
3463 8408 : CALL section_add_subsection(section, subsection)
3464 8408 : CALL section_release(subsection)
3465 :
3466 8408 : CALL create_s2_restraint_section(subsection)
3467 8408 : CALL section_add_subsection(section, subsection)
3468 8408 : CALL section_release(subsection)
3469 :
3470 8408 : CALL create_lrigpw_section(subsection)
3471 8408 : CALL section_add_subsection(section, subsection)
3472 8408 : CALL section_release(subsection)
3473 :
3474 8408 : CALL create_optimize_lri_basis_section(subsection)
3475 8408 : CALL section_add_subsection(section, subsection)
3476 8408 : CALL section_release(subsection)
3477 :
3478 : ! Embedding subsections: DFET and DMFET
3479 8408 : CALL create_optimize_embed(subsection)
3480 8408 : CALL section_add_subsection(section, subsection)
3481 8408 : CALL section_release(subsection)
3482 :
3483 8408 : CALL create_optimize_dmfet(subsection)
3484 8408 : CALL section_add_subsection(section, subsection)
3485 8408 : CALL section_release(subsection)
3486 :
3487 8408 : END SUBROUTINE create_qs_section
3488 :
3489 : ! **************************************************************************************************
3490 : !> \brief ...
3491 : !> \param section ...
3492 : ! **************************************************************************************************
3493 8408 : SUBROUTINE create_admm_section(section)
3494 : TYPE(section_type), POINTER :: section
3495 :
3496 : TYPE(keyword_type), POINTER :: keyword
3497 :
3498 8408 : NULLIFY (keyword)
3499 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3500 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
3501 : description="Parameters needed for the ADMM method.", &
3502 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
3503 16816 : citations=(/Guidon2010/))
3504 :
3505 : CALL keyword_create( &
3506 : keyword, __LOCATION__, &
3507 : name="ADMM_TYPE", &
3508 : description="Type of ADMM (sort name) as refered in literature. "// &
3509 : "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
3510 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
3511 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
3512 : "ADMM1 method from Guidon2010", &
3513 : "ADMM2 method from Guidon2010", &
3514 : "ADMMS method from Merlot2014", &
3515 : "ADMMP method from Merlot2014", &
3516 : "ADMMQ method from Merlot2014"), &
3517 : enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
3518 : default_i_val=no_admm_type, &
3519 25224 : citations=(/Guidon2010, Merlot2014/))
3520 8408 : CALL section_add_keyword(section, keyword)
3521 8408 : CALL keyword_release(keyword)
3522 :
3523 : CALL keyword_create( &
3524 : keyword, __LOCATION__, &
3525 : name="ADMM_PURIFICATION_METHOD", &
3526 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
3527 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
3528 : enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
3529 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
3530 : do_admm_purify_mcweeny, do_admm_purify_none_dm/), &
3531 : enum_desc=s2a("Do not apply any purification", &
3532 : "Perform purification via general Cauchy representation", &
3533 : "Perform purification via Cauchy representation in occupied subspace", &
3534 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
3535 : "Calculate MO derivatives via Cauchy representation by inversion", &
3536 : "Perform original McWeeny purification via matrix multiplications", &
3537 : "Do not apply any purification, works directly with density matrix"), &
3538 8408 : default_i_val=do_admm_purify_mo_diag)
3539 8408 : CALL section_add_keyword(section, keyword)
3540 8408 : CALL keyword_release(keyword)
3541 :
3542 : CALL keyword_create( &
3543 : keyword, __LOCATION__, &
3544 : name="METHOD", &
3545 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
3546 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
3547 : "CHARGE_CONSTRAINED_PROJECTION"), &
3548 : enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
3549 : do_admm_charge_constrained_projection/), &
3550 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
3551 : "Construct auxiliary density from a blocked Fock matrix,"// &
3552 : " but use the original matrix for purification.", &
3553 : "Construct auxiliary density from a blocked Fock matrix.", &
3554 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
3555 8408 : default_i_val=do_admm_basis_projection)
3556 8408 : CALL section_add_keyword(section, keyword)
3557 8408 : CALL keyword_release(keyword)
3558 :
3559 : CALL keyword_create( &
3560 : keyword, __LOCATION__, &
3561 : name="EXCH_SCALING_MODEL", &
3562 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
3563 : enum_c_vals=s2a("NONE", "MERLOT"), &
3564 : enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), &
3565 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
3566 : "Exchange scaling according to Merlot (2014)"), &
3567 8408 : default_i_val=do_admm_exch_scaling_none)
3568 8408 : CALL section_add_keyword(section, keyword)
3569 8408 : CALL keyword_release(keyword)
3570 :
3571 : CALL keyword_create( &
3572 : keyword, __LOCATION__, &
3573 : name="EXCH_CORRECTION_FUNC", &
3574 : description="Exchange functional which is used for the ADMM correction. "// &
3575 : "LibXC implementations require linking with LibXC", &
3576 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
3577 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
3578 : enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
3579 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
3580 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
3581 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
3582 : do_admm_aux_exch_func_sx_libxc/), &
3583 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
3584 : "Use PBEX functional for exchange correction.", &
3585 : "No correction: X(D)-x(d)-> 0.", &
3586 : "Use OPTX functional for exchange correction.", &
3587 : "Use Becke88X functional for exchange correction.", &
3588 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
3589 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
3590 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
3591 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
3592 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
3593 8408 : default_i_val=do_admm_aux_exch_func_default)
3594 8408 : CALL section_add_keyword(section, keyword)
3595 8408 : CALL keyword_release(keyword)
3596 :
3597 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
3598 : description="OPTX a1 coefficient", &
3599 8408 : default_r_val=1.05151_dp)
3600 8408 : CALL section_add_keyword(section, keyword)
3601 8408 : CALL keyword_release(keyword)
3602 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
3603 : description="OPTX a2 coefficient", &
3604 8408 : default_r_val=1.43169_dp)
3605 8408 : CALL section_add_keyword(section, keyword)
3606 8408 : CALL keyword_release(keyword)
3607 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
3608 : description="OPTX gamma coefficient", &
3609 8408 : default_r_val=0.006_dp)
3610 8408 : CALL section_add_keyword(section, keyword)
3611 8408 : CALL keyword_release(keyword)
3612 :
3613 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
3614 : description="Specifies a list of atoms.", &
3615 : usage="LIST {integer} {integer} .. {integer}", &
3616 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
3617 8408 : CALL section_add_keyword(section, keyword)
3618 8408 : CALL keyword_release(keyword)
3619 :
3620 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
3621 : description="Define accuracy of DBCSR operations", &
3622 8408 : usage="EPS_FILTER", default_r_val=0.0_dp)
3623 8408 : CALL section_add_keyword(section, keyword)
3624 8408 : CALL keyword_release(keyword)
3625 :
3626 8408 : END SUBROUTINE create_admm_section
3627 :
3628 : ! **************************************************************************************************
3629 : !> \brief ...
3630 : !> \param section ...
3631 : ! **************************************************************************************************
3632 8408 : SUBROUTINE create_se_control_section(section)
3633 : TYPE(section_type), POINTER :: section
3634 :
3635 : TYPE(keyword_type), POINTER :: keyword
3636 : TYPE(section_type), POINTER :: subsection
3637 :
3638 8408 : NULLIFY (keyword)
3639 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3640 : CALL section_create(section, __LOCATION__, name="SE", &
3641 : description="Parameters needed to set up the Semi-empirical methods", &
3642 8408 : n_keywords=8, n_subsections=0, repeats=.FALSE.)
3643 :
3644 : CALL keyword_create(keyword, __LOCATION__, name="ORTHOGONAL_BASIS", &
3645 : description="Assume orthogonal basis set. This flag is overwritten by "// &
3646 : "methods with fixed orthogonal/non-orthogonal basis set.", &
3647 8408 : usage="ORTHOGONAL_BASIS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3648 8408 : CALL section_add_keyword(section, keyword)
3649 8408 : CALL keyword_release(keyword)
3650 :
3651 : CALL keyword_create(keyword, __LOCATION__, name="STO_NG", &
3652 : description="Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.", &
3653 8408 : usage="STO_NG", default_i_val=6)
3654 8408 : CALL section_add_keyword(section, keyword)
3655 8408 : CALL keyword_release(keyword)
3656 :
3657 : CALL keyword_create(keyword, __LOCATION__, name="ANALYTICAL_GRADIENTS", &
3658 : description="Nuclear Gradients are computed analytically or numerically", &
3659 8408 : usage="ANALYTICAL_GRADIENTS", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
3660 8408 : CALL section_add_keyword(section, keyword)
3661 8408 : CALL keyword_release(keyword)
3662 :
3663 : CALL keyword_create(keyword, __LOCATION__, name="DELTA", &
3664 : description="Step size in finite difference force calculation", &
3665 8408 : usage="DELTA {real} ", default_r_val=1.e-6_dp)
3666 8408 : CALL section_add_keyword(section, keyword)
3667 8408 : CALL keyword_release(keyword)
3668 :
3669 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRAL_SCREENING", &
3670 : description="Specifies the functional form for the ", &
3671 : usage="INTEGRAL_SCREENING (KDSO|KDSO-D|SLATER)", &
3672 : enum_c_vals=s2a("KDSO", "KDSO-D", "SLATER"), &
3673 : enum_i_vals=(/do_se_IS_kdso, do_se_IS_kdso_d, do_se_IS_slater/), &
3674 : enum_desc=s2a("Uses the standard NDDO Klopman-Dewar-Sabelli-Ohno equation "// &
3675 : "for the screening of the Coulomb interactions.", &
3676 : "Uses a modified Klopman-Dewar-Sabelli-Ohno equation, dumping the screening "// &
3677 : "parameter for the Coulomb interactions.", &
3678 : "Uses an exponential Slater-type function for modelling the Coulomb interactions."), &
3679 8408 : default_i_val=do_se_IS_kdso)
3680 8408 : CALL section_add_keyword(section, keyword)
3681 8408 : CALL keyword_release(keyword)
3682 :
3683 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
3684 : description="Specifies the type of treatment for the electrostatic long-range part "// &
3685 : "in semi-empirical calculations.", &
3686 : usage="PERIODIC (NONE|EWALD|EWALD_R3|EWALD_GKS)", &
3687 : enum_c_vals=s2a("NONE", "EWALD", "EWALD_R3", "EWALD_GKS"), &
3688 : enum_i_vals=(/do_se_lr_none, do_se_lr_ewald, do_se_lr_ewald_r3, do_se_lr_ewald_gks/), &
3689 : enum_desc=s2a("The long-range part is not explicitly treaten. The interaction "// &
3690 : "depends uniquely on the Cutoffs used for the calculation.", &
3691 : "Enables the usage of Multipoles Ewald summation schemes. The short-range part "// &
3692 : "is tapered according the value of RC_COULOMB.", &
3693 : "Enables the usage of Multipoles Ewald summation schemes together with a long-range "// &
3694 : "treatment for the 1/R^3 term, deriving from the short-range component. This option "// &
3695 : "is active only for K-DSO integral screening type.", &
3696 : "Use Ewald directly in Coulomb integral evaluation, works only with Slater screening"), &
3697 8408 : default_i_val=do_se_lr_none)
3698 8408 : CALL section_add_keyword(section, keyword)
3699 8408 : CALL keyword_release(keyword)
3700 :
3701 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_KDSO-D_EXCHANGE", &
3702 : description="This keywords forces the usage of the KDSO-D integral screening "// &
3703 : "for the Exchange integrals (default is to apply the screening only to the "// &
3704 8408 : "Coulomb integrals.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3705 8408 : CALL section_add_keyword(section, keyword)
3706 8408 : CALL keyword_release(keyword)
3707 :
3708 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION", &
3709 : description="Use dispersion correction", &
3710 : lone_keyword_l_val=.TRUE., &
3711 8408 : usage="DISPERSION", default_l_val=.FALSE.)
3712 8408 : CALL section_add_keyword(section, keyword)
3713 8408 : CALL keyword_release(keyword)
3714 :
3715 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_PARAMETER_FILE", &
3716 : description="Specify file that contains the atomic dispersion parameters", &
3717 : usage="DISPERSION_PARAMETER_FILE filename", &
3718 8408 : n_var=1, type_of_var=char_t, default_c_val="")
3719 8408 : CALL section_add_keyword(section, keyword)
3720 8408 : CALL keyword_release(keyword)
3721 :
3722 : CALL keyword_create(keyword, __LOCATION__, name="DISPERSION_RADIUS", &
3723 : description="Define radius of dispersion interaction", &
3724 8408 : usage="DISPERSION_RADIUS", default_r_val=15._dp)
3725 8408 : CALL section_add_keyword(section, keyword)
3726 8408 : CALL keyword_release(keyword)
3727 :
3728 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATION_CUTOFF", &
3729 : description="Define cutoff for coordination number calculation", &
3730 8408 : usage="COORDINATION_CUTOFF", default_r_val=1.e-6_dp)
3731 8408 : CALL section_add_keyword(section, keyword)
3732 8408 : CALL keyword_release(keyword)
3733 :
3734 : CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
3735 : description="Scaling parameters (s6,sr6,s8) for the D3 dispersion method,", &
3736 8408 : usage="D3_SCALING 1.0 1.0 1.0", n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
3737 8408 : CALL section_add_keyword(section, keyword)
3738 8408 : CALL keyword_release(keyword)
3739 :
3740 8408 : NULLIFY (subsection)
3741 8408 : CALL create_coulomb_section(subsection)
3742 8408 : CALL section_add_subsection(section, subsection)
3743 8408 : CALL section_release(subsection)
3744 :
3745 8408 : CALL create_exchange_section(subsection)
3746 8408 : CALL section_add_subsection(section, subsection)
3747 8408 : CALL section_release(subsection)
3748 :
3749 8408 : CALL create_screening_section(subsection)
3750 8408 : CALL section_add_subsection(section, subsection)
3751 8408 : CALL section_release(subsection)
3752 :
3753 8408 : CALL create_lr_corr_section(subsection)
3754 8408 : CALL section_add_subsection(section, subsection)
3755 8408 : CALL section_release(subsection)
3756 :
3757 8408 : CALL create_neighbor_lists_section(subsection)
3758 8408 : CALL section_add_subsection(section, subsection)
3759 8408 : CALL section_release(subsection)
3760 :
3761 8408 : CALL create_se_memory_section(subsection)
3762 8408 : CALL section_add_subsection(section, subsection)
3763 8408 : CALL section_release(subsection)
3764 :
3765 8408 : CALL create_se_print_section(subsection)
3766 8408 : CALL section_add_subsection(section, subsection)
3767 8408 : CALL section_release(subsection)
3768 :
3769 8408 : CALL create_se_ga_section(subsection)
3770 8408 : CALL section_add_subsection(section, subsection)
3771 8408 : CALL section_release(subsection)
3772 :
3773 8408 : END SUBROUTINE create_se_control_section
3774 :
3775 : ! **************************************************************************************************
3776 : !> \brief Create the COULOMB se section
3777 : !> \param section the section to create
3778 : !> \date 03.2009
3779 : !> \author Teodoro Laino [tlaino]
3780 : ! **************************************************************************************************
3781 8408 : SUBROUTINE create_lr_corr_section(section)
3782 : TYPE(section_type), POINTER :: section
3783 :
3784 : TYPE(keyword_type), POINTER :: keyword
3785 :
3786 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3787 : CALL section_create(section, __LOCATION__, name="LR_CORRECTION", &
3788 : description="Setup parameters for the evaluation of the long-range correction term in SE "// &
3789 8408 : "calculations.", n_keywords=0, n_subsections=1, repeats=.FALSE.)
3790 8408 : NULLIFY (keyword)
3791 :
3792 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
3793 : description="Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals. ", &
3794 : usage="CUTOFF {real} ", unit_str="angstrom", &
3795 8408 : default_r_val=cp_unit_to_cp2k(value=6.0_dp, unit_str="angstrom"))
3796 8408 : CALL section_add_keyword(section, keyword)
3797 8408 : CALL keyword_release(keyword)
3798 :
3799 : CALL keyword_create(keyword, __LOCATION__, name="RC_TAPER", &
3800 : description="Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. "// &
3801 : "If not specified it assumes the same value specified for the CUTOFF.", &
3802 8408 : usage="RC_TAPER {real} ", unit_str="angstrom", type_of_var=real_t)
3803 8408 : CALL section_add_keyword(section, keyword)
3804 8408 : CALL keyword_release(keyword)
3805 :
3806 : CALL keyword_create(keyword, __LOCATION__, name="RC_RANGE", &
3807 : description="Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), "// &
3808 : "where r0=2.0*RC_TAPER-20.0*RC_RANGE.", &
3809 8408 : usage="RC_RANGE {real} ", unit_str="angstrom", default_r_val=0.0_dp)
3810 8408 : CALL section_add_keyword(section, keyword)
3811 8408 : CALL keyword_release(keyword)
3812 :
3813 8408 : END SUBROUTINE create_lr_corr_section
3814 :
3815 : ! **************************************************************************************************
3816 : !> \brief Create the COULOMB se section
3817 : !> \param section the section to create
3818 : !> \date 03.2009
3819 : !> \author Teodoro Laino [tlaino]
3820 : ! **************************************************************************************************
3821 8408 : SUBROUTINE create_coulomb_section(section)
3822 : TYPE(section_type), POINTER :: section
3823 :
3824 : TYPE(keyword_type), POINTER :: keyword
3825 :
3826 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3827 : CALL section_create(section, __LOCATION__, name="COULOMB", &
3828 : description="Setup parameters for the evaluation of the COULOMB term in SE "// &
3829 8408 : "calculations.", n_keywords=0, n_subsections=1, repeats=.FALSE.)
3830 8408 : NULLIFY (keyword)
3831 :
3832 : CALL keyword_create( &
3833 : keyword, __LOCATION__, name="CUTOFF", &
3834 : description="Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. "// &
3835 : "For non-periodic calculation the default value is exactly the full cell dimension, in order "// &
3836 : "to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.", &
3837 : usage="CUTOFF {real} ", unit_str="angstrom", &
3838 8408 : default_r_val=cp_unit_to_cp2k(value=12.0_dp, unit_str="angstrom"))
3839 8408 : CALL section_add_keyword(section, keyword)
3840 8408 : CALL keyword_release(keyword)
3841 :
3842 : CALL keyword_create(keyword, __LOCATION__, name="RC_TAPER", &
3843 : description="Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. "// &
3844 : "If not specified it assumes the same value specified for the CUTOFF.", &
3845 8408 : usage="RC_TAPER {real} ", unit_str="angstrom", type_of_var=real_t)
3846 8408 : CALL section_add_keyword(section, keyword)
3847 8408 : CALL keyword_release(keyword)
3848 :
3849 : CALL keyword_create(keyword, __LOCATION__, name="RC_RANGE", &
3850 : description="Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), "// &
3851 : "where r0=2.0*RC_TAPER-20.0*RC_RANGE.", &
3852 8408 : usage="RC_RANGE {real} ", unit_str="angstrom", default_r_val=0.0_dp)
3853 8408 : CALL section_add_keyword(section, keyword)
3854 8408 : CALL keyword_release(keyword)
3855 :
3856 8408 : END SUBROUTINE create_coulomb_section
3857 :
3858 : ! **************************************************************************************************
3859 : !> \brief Create the EXCHANGE se section
3860 : !> \param section the section to create
3861 : !> \date 03.2009
3862 : !> \author Teodoro Laino [tlaino]
3863 : ! **************************************************************************************************
3864 8408 : SUBROUTINE create_exchange_section(section)
3865 : TYPE(section_type), POINTER :: section
3866 :
3867 : TYPE(keyword_type), POINTER :: keyword
3868 :
3869 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3870 : CALL section_create(section, __LOCATION__, name="EXCHANGE", &
3871 : description="Setup parameters for the evaluation of the EXCHANGE and "// &
3872 : "core Hamiltonian terms in SE calculations.", n_keywords=0, n_subsections=1, &
3873 8408 : repeats=.FALSE.)
3874 8408 : NULLIFY (keyword)
3875 :
3876 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
3877 : description="Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. "// &
3878 : "For non-periodic calculation the default value is exactly the full cell dimension, in order "// &
3879 : "to evaluate all pair interactions. Instead, for periodic calculations the default is the "// &
3880 : "minimum value between 1/4 of the cell dimension and the value specified in input (either"// &
3881 : " explicitly defined or the default numerical value).", &
3882 : usage="CUTOFF {real} ", unit_str="angstrom", &
3883 8408 : default_r_val=cp_unit_to_cp2k(value=12.0_dp, unit_str="angstrom"))
3884 8408 : CALL section_add_keyword(section, keyword)
3885 8408 : CALL keyword_release(keyword)
3886 :
3887 : CALL keyword_create(keyword, __LOCATION__, name="RC_TAPER", &
3888 : description="Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. "// &
3889 : "If not specified it assumes the same value specified for the CUTOFF.", &
3890 8408 : usage="RC_TAPER {real} ", unit_str="angstrom", type_of_var=real_t)
3891 8408 : CALL section_add_keyword(section, keyword)
3892 8408 : CALL keyword_release(keyword)
3893 :
3894 : CALL keyword_create(keyword, __LOCATION__, name="RC_RANGE", &
3895 : description="Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), "// &
3896 : "where r0=2.0*RC_TAPER-20.0*RC_RANGE.", &
3897 8408 : usage="RC_RANGE {real} ", unit_str="angstrom", default_r_val=0.0_dp)
3898 8408 : CALL section_add_keyword(section, keyword)
3899 8408 : CALL keyword_release(keyword)
3900 :
3901 8408 : END SUBROUTINE create_exchange_section
3902 :
3903 : ! **************************************************************************************************
3904 : !> \brief Create the SCREENING se section
3905 : !> \param section the section to create
3906 : !> \date 03.2009
3907 : !> \author Teodoro Laino [tlaino]
3908 : ! **************************************************************************************************
3909 8408 : SUBROUTINE create_screening_section(section)
3910 : TYPE(section_type), POINTER :: section
3911 :
3912 : TYPE(keyword_type), POINTER :: keyword
3913 :
3914 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3915 : CALL section_create(section, __LOCATION__, name="SCREENING", &
3916 : description="Setup parameters for the tapering of the Coulomb/Exchange Screening in "// &
3917 8408 : "KDSO-D integral scheme,", n_keywords=0, n_subsections=1, repeats=.FALSE.)
3918 8408 : NULLIFY (keyword)
3919 :
3920 : CALL keyword_create(keyword, __LOCATION__, name="RC_TAPER", &
3921 : description="Atomic Cutoff Radius Cutoff for Tapering the screening term. ", &
3922 : usage="RC_TAPER {real} ", unit_str="angstrom", &
3923 8408 : default_r_val=cp_unit_to_cp2k(value=12.0_dp, unit_str="angstrom"))
3924 8408 : CALL section_add_keyword(section, keyword)
3925 8408 : CALL keyword_release(keyword)
3926 :
3927 : CALL keyword_create(keyword, __LOCATION__, name="RC_RANGE", &
3928 : description="Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), "// &
3929 : "where r0=2*RC_TAPER-20*RC_RANGE.", &
3930 8408 : usage="RC_RANGE {real} ", unit_str="angstrom", default_r_val=0.0_dp)
3931 8408 : CALL section_add_keyword(section, keyword)
3932 8408 : CALL keyword_release(keyword)
3933 :
3934 8408 : END SUBROUTINE create_screening_section
3935 :
3936 : ! **************************************************************************************************
3937 : !> \brief Create the print se section
3938 : !> \param section the section to create
3939 : !> \author teo
3940 : ! **************************************************************************************************
3941 8408 : SUBROUTINE create_se_print_section(section)
3942 : TYPE(section_type), POINTER :: section
3943 :
3944 : TYPE(section_type), POINTER :: print_key
3945 :
3946 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3947 : CALL section_create(section, __LOCATION__, name="print", &
3948 : description="Section of possible print options in SE code.", &
3949 8408 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
3950 :
3951 8408 : NULLIFY (print_key)
3952 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
3953 : description="Activates the printing of the neighbor lists used"// &
3954 : " for the periodic SE calculations.", &
3955 8408 : print_level=high_print_level, filename="", unit_str="angstrom")
3956 8408 : CALL section_add_subsection(section, print_key)
3957 8408 : CALL section_release(print_key)
3958 :
3959 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
3960 : description="Activates the printing of the subcells used for the "// &
3961 : "generation of neighbor lists for periodic SE.", &
3962 8408 : print_level=high_print_level, filename="__STD_OUT__")
3963 8408 : CALL section_add_subsection(section, print_key)
3964 8408 : CALL section_release(print_key)
3965 :
3966 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", &
3967 : description="Activates the printing of the information for "// &
3968 : "Ewald multipole summation in periodic SE.", &
3969 8408 : print_level=high_print_level, filename="__STD_OUT__")
3970 8408 : CALL section_add_subsection(section, print_key)
3971 8408 : CALL section_release(print_key)
3972 :
3973 8408 : END SUBROUTINE create_se_print_section
3974 :
3975 : ! **************************************************************************************************
3976 : !> \brief creates the input section for use with the GA part of the code
3977 : !> \param section the section to create
3978 : !> \author Teodoro Laino [tlaino] - University of Zurich - 05.2008
3979 : ! **************************************************************************************************
3980 8408 : SUBROUTINE create_se_ga_section(section)
3981 : TYPE(section_type), POINTER :: section
3982 :
3983 : TYPE(keyword_type), POINTER :: keyword
3984 :
3985 8408 : CPASSERT(.NOT. ASSOCIATED(section))
3986 : CALL section_create(section, __LOCATION__, name="GA", &
3987 : description="Sets up memory parameters for the storage of the integrals", &
3988 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3989 8408 : NULLIFY (keyword)
3990 :
3991 : CALL keyword_create( &
3992 : keyword, __LOCATION__, &
3993 : name="NCELLS", &
3994 : description="Defines the number of linked cells for the neighbor list. "// &
3995 : "Default value is number of processors", &
3996 : usage="NCELLS 10", &
3997 8408 : default_i_val=0)
3998 8408 : CALL section_add_keyword(section, keyword)
3999 8408 : CALL keyword_release(keyword)
4000 8408 : END SUBROUTINE create_se_ga_section
4001 :
4002 : ! **************************************************************************************************
4003 : !> \brief creates the input section for the se-memory part integral storage
4004 : !> \param section the section to create
4005 : !> \author Teodoro Laino [tlaino] - University of Zurich - 05.2008
4006 : ! **************************************************************************************************
4007 8408 : SUBROUTINE create_se_memory_section(section)
4008 : TYPE(section_type), POINTER :: section
4009 :
4010 : TYPE(keyword_type), POINTER :: keyword
4011 :
4012 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4013 : CALL section_create(section, __LOCATION__, name="MEMORY", &
4014 : description="Sets up memory parameters for the storage of the integrals", &
4015 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
4016 8408 : NULLIFY (keyword)
4017 : CALL keyword_create( &
4018 : keyword, __LOCATION__, &
4019 : name="EPS_STORAGE", &
4020 : description="Storage threshold for compression is EPS_STORAGE", &
4021 : usage="EPS_STORAGE 1.0E-10", &
4022 8408 : default_r_val=1.0E-10_dp)
4023 8408 : CALL section_add_keyword(section, keyword)
4024 8408 : CALL keyword_release(keyword)
4025 :
4026 : CALL keyword_create( &
4027 : keyword, __LOCATION__, &
4028 : name="MAX_MEMORY", &
4029 : description="Defines the maximum amount of memory [MB] used to store precomputed "// &
4030 : "(possibly compressed) two-electron two-center integrals", &
4031 : usage="MAX_MEMORY 256", &
4032 8408 : default_i_val=50)
4033 8408 : CALL section_add_keyword(section, keyword)
4034 8408 : CALL keyword_release(keyword)
4035 :
4036 : CALL keyword_create(keyword, __LOCATION__, name="COMPRESS", &
4037 : description="Enables the compression of the integrals in memory.", &
4038 : usage="COMPRESS <LOGICAL>", &
4039 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4040 8408 : CALL section_add_keyword(section, keyword)
4041 8408 : CALL keyword_release(keyword)
4042 :
4043 8408 : END SUBROUTINE create_se_memory_section
4044 :
4045 : ! **************************************************************************************************
4046 : !> \brief ...
4047 : !> \param section ...
4048 : ! **************************************************************************************************
4049 8408 : SUBROUTINE create_mulliken_section(section)
4050 : TYPE(section_type), POINTER :: section
4051 :
4052 : TYPE(keyword_type), POINTER :: keyword
4053 :
4054 8408 : NULLIFY (keyword)
4055 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4056 : CALL section_create(section, __LOCATION__, name="MULLIKEN_RESTRAINT", &
4057 : description="Use mulliken charges in a restraint (check code for details)", &
4058 8408 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
4059 :
4060 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
4061 : description="force constant of the restraint", &
4062 8408 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
4063 8408 : CALL section_add_keyword(section, keyword)
4064 8408 : CALL keyword_release(keyword)
4065 :
4066 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
4067 : description="target value of the restraint", &
4068 8408 : usage="TARGET {real} ", default_r_val=1._dp)
4069 8408 : CALL section_add_keyword(section, keyword)
4070 8408 : CALL keyword_release(keyword)
4071 :
4072 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
4073 : description="Specifies the list of atoms that is summed in the restraint", &
4074 : usage="ATOMS {integer} {integer} .. {integer}", &
4075 8408 : n_var=-1, type_of_var=integer_t)
4076 8408 : CALL section_add_keyword(section, keyword)
4077 8408 : CALL keyword_release(keyword)
4078 :
4079 8408 : END SUBROUTINE create_mulliken_section
4080 :
4081 : ! **************************************************************************************************
4082 : !> \brief ...
4083 : !> \param section ...
4084 : ! **************************************************************************************************
4085 8408 : SUBROUTINE create_density_fitting_section(section)
4086 : TYPE(section_type), POINTER :: section
4087 :
4088 : TYPE(keyword_type), POINTER :: keyword
4089 : TYPE(section_type), POINTER :: print_key
4090 :
4091 8408 : NULLIFY (keyword, print_key)
4092 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4093 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
4094 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
4095 : "atomic point charges (DDAPC) charges)", &
4096 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
4097 16816 : citations=(/Blochl1995/))
4098 :
4099 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
4100 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
4101 : usage="NUM_GAUSS {integer}", &
4102 8408 : n_var=1, type_of_var=integer_t, default_i_val=3)
4103 8408 : CALL section_add_keyword(section, keyword)
4104 8408 : CALL keyword_release(keyword)
4105 :
4106 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
4107 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
4108 : usage="PFACTOR {real}", &
4109 8408 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
4110 8408 : CALL section_add_keyword(section, keyword)
4111 8408 : CALL keyword_release(keyword)
4112 :
4113 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
4114 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
4115 : " obtained with the progression factor.", &
4116 : usage="MIN_RADIUS {real}", &
4117 8408 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
4118 8408 : CALL section_add_keyword(section, keyword)
4119 8408 : CALL keyword_release(keyword)
4120 :
4121 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
4122 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
4123 : " of this keyword disables all other keywords of this section.", &
4124 : usage="RADII {real} {real} .. {real}", &
4125 8408 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
4126 8408 : CALL section_add_keyword(section, keyword)
4127 8408 : CALL keyword_release(keyword)
4128 :
4129 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
4130 : description="Cutoff for charge fit in G-space.", &
4131 : usage="GCUT {real}", &
4132 8408 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
4133 8408 : CALL section_add_keyword(section, keyword)
4134 8408 : CALL keyword_release(keyword)
4135 :
4136 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
4137 : description="Controls the printing of basic information during the run", &
4138 8408 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
4139 :
4140 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
4141 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
4142 : usage="ANALYTICAL_GTERM <LOGICAL>", &
4143 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4144 8408 : CALL section_add_keyword(print_key, keyword)
4145 8408 : CALL keyword_release(keyword)
4146 :
4147 8408 : CALL section_add_subsection(section, print_key)
4148 8408 : CALL section_release(print_key)
4149 :
4150 8408 : END SUBROUTINE create_density_fitting_section
4151 :
4152 : ! **************************************************************************************************
4153 : !> \brief ...
4154 : !> \param section ...
4155 : !> \param section_name ...
4156 : ! **************************************************************************************************
4157 25192 : SUBROUTINE create_ddapc_restraint_section(section, section_name)
4158 : TYPE(section_type), POINTER :: section
4159 : CHARACTER(len=*), INTENT(in) :: section_name
4160 :
4161 : TYPE(keyword_type), POINTER :: keyword
4162 : TYPE(section_type), POINTER :: print_key
4163 :
4164 25192 : NULLIFY (keyword, print_key)
4165 0 : CPASSERT(.NOT. ASSOCIATED(section))
4166 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(section_name)), &
4167 : description="Use DDAPC charges in a restraint (check code for details)", &
4168 25192 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
4169 :
4170 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_DENSITY", &
4171 : description="Specifies the type of density used for the fitting", &
4172 : usage="TYPE_OF_DENSITY (FULL|SPIN)", &
4173 : enum_c_vals=s2a("FULL", "SPIN"), &
4174 : enum_i_vals=(/do_full_density, do_spin_density/), &
4175 : enum_desc=s2a("Full density", "Spin density"), &
4176 25192 : default_i_val=do_full_density)
4177 25192 : CALL section_add_keyword(section, keyword)
4178 25192 : CALL keyword_release(keyword)
4179 :
4180 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
4181 : description="force constant of the restraint", &
4182 25192 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
4183 25192 : CALL section_add_keyword(section, keyword)
4184 25192 : CALL keyword_release(keyword)
4185 :
4186 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
4187 : description="target value of the restraint", &
4188 25192 : usage="TARGET {real} ", default_r_val=1._dp)
4189 25192 : CALL section_add_keyword(section, keyword)
4190 25192 : CALL keyword_release(keyword)
4191 :
4192 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
4193 : description="Specifies the list of atoms that is summed in the restraint", &
4194 : usage="ATOMS {integer} {integer} .. {integer}", &
4195 25192 : n_var=-1, type_of_var=integer_t)
4196 25192 : CALL section_add_keyword(section, keyword)
4197 25192 : CALL keyword_release(keyword)
4198 :
4199 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
4200 : description="Defines the the coefficient of the atom in the atom list (default is one) ", &
4201 : usage="COEFF 1.0 -1.0", &
4202 25192 : type_of_var=real_t, n_var=-1)
4203 25192 : CALL section_add_keyword(section, keyword)
4204 25192 : CALL keyword_release(keyword)
4205 :
4206 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
4207 : description="Specifies the functional form of the term added", &
4208 : usage="FUNCTIONAL_FORM RESTRAINT", &
4209 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
4210 : enum_i_vals=(/do_ddapc_restraint, do_ddapc_constraint/), &
4211 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
4212 25192 : default_i_val=do_ddapc_restraint)
4213 25192 : CALL section_add_keyword(section, keyword)
4214 25192 : CALL keyword_release(keyword)
4215 :
4216 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
4217 : description="Controls the printing basic info about the method", &
4218 25192 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
4219 25192 : CALL section_add_subsection(section, print_key)
4220 25192 : CALL section_release(print_key)
4221 :
4222 25192 : END SUBROUTINE create_ddapc_restraint_section
4223 :
4224 : ! **************************************************************************************************
4225 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
4226 : !> \param section the section to create
4227 : ! **************************************************************************************************
4228 8408 : SUBROUTINE create_becke_constraint_section(section)
4229 : TYPE(section_type), POINTER :: section
4230 :
4231 : TYPE(keyword_type), POINTER :: keyword
4232 :
4233 8408 : NULLIFY (keyword)
4234 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4235 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
4236 : description="Define settings influencing the construction of the Becke weight function.", &
4237 16816 : n_keywords=13, repeats=.FALSE., citations=(/Becke1988b/))
4238 :
4239 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
4240 : description="Adjust Becke cell boundaries with atomic"// &
4241 : " radii to generate a heteronuclear cutoff profile. These"// &
4242 : " radii are defined with the keyword ATOMIC_RADII.", &
4243 : usage="ADJUST_SIZE", &
4244 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4245 8408 : CALL section_add_keyword(section, keyword)
4246 8408 : CALL keyword_release(keyword)
4247 :
4248 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
4249 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
4250 : " Give one value per element in the same order as they"// &
4251 : " appear in the input coordinates.", &
4252 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
4253 : unit_str="angstrom", &
4254 8408 : type_of_var=real_t, n_var=-1)
4255 8408 : CALL section_add_keyword(section, keyword)
4256 8408 : CALL keyword_release(keyword)
4257 :
4258 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
4259 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
4260 : "move directly to next grid point, thus saving computational resources.", &
4261 : usage="SHOULD_SKIP", &
4262 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4263 8408 : CALL section_add_keyword(section, keyword)
4264 8408 : CALL keyword_release(keyword)
4265 :
4266 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
4267 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
4268 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
4269 : usage="CAVITY_CONFINE", &
4270 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4271 8408 : CALL section_add_keyword(section, keyword)
4272 8408 : CALL keyword_release(keyword)
4273 :
4274 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
4275 : description="Specifies the type of Gaussian cavity used.", &
4276 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
4277 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
4278 : enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
4279 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
4280 : " 1.0_dp radius for elements with a radius larger than this value.", &
4281 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
4282 : "Use van der Waals radii to construct Gaussians.", &
4283 : "Use covalent radii to construct Gaussians.", &
4284 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
4285 8408 : default_i_val=radius_default)
4286 8408 : CALL section_add_keyword(section, keyword)
4287 8408 : CALL keyword_release(keyword)
4288 :
4289 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
4290 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
4291 : " confinement cavity than without unit conversion.", &
4292 : usage="CAVITY_USE_BOHR TRUE", &
4293 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4294 8408 : CALL section_add_keyword(section, keyword)
4295 8408 : CALL keyword_release(keyword)
4296 :
4297 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
4298 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
4299 : " are hardcoded.", &
4300 : usage="CAVITY_PRINT", &
4301 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4302 8408 : CALL section_add_keyword(section, keyword)
4303 8408 : CALL keyword_release(keyword)
4304 :
4305 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
4306 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
4307 : usage="CAVITY_RADIUS <REAL>", &
4308 : unit_str="angstrom", &
4309 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
4310 8408 : type_of_var=real_t, n_var=1)
4311 8408 : CALL section_add_keyword(section, keyword)
4312 8408 : CALL keyword_release(keyword)
4313 :
4314 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
4315 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
4316 : " density falls below the threshold are ignored.", &
4317 8408 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
4318 8408 : CALL section_add_keyword(section, keyword)
4319 8408 : CALL keyword_release(keyword)
4320 :
4321 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
4322 : description="Specifies the type of cutoff used when building the Becke weight function.", &
4323 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
4324 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
4325 : enum_i_vals=(/becke_cutoff_global, becke_cutoff_element/), &
4326 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
4327 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
4328 8408 : default_i_val=becke_cutoff_global)
4329 8408 : CALL section_add_keyword(section, keyword)
4330 8408 : CALL keyword_release(keyword)
4331 :
4332 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
4333 : description="Parameter used to select which atoms contribute to the"// &
4334 : " weight function at each real space grid point.", &
4335 : usage="GLOBAL_CUTOFF <REAL>", &
4336 : unit_str="angstrom", &
4337 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
4338 8408 : type_of_var=real_t, n_var=1)
4339 8408 : CALL section_add_keyword(section, keyword)
4340 8408 : CALL keyword_release(keyword)
4341 :
4342 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
4343 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
4344 : " weight function at each real space grid point. Give one value per element in the same"// &
4345 : " order as they appear in the coordinates.", &
4346 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
4347 : unit_str="angstrom", &
4348 8408 : type_of_var=real_t, n_var=-1)
4349 8408 : CALL section_add_keyword(section, keyword)
4350 8408 : CALL keyword_release(keyword)
4351 :
4352 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
4353 : description="Precompute gradients due to Becke constraint during"// &
4354 : " initial formation of constraint and store them in memory. Useful"// &
4355 : " in combination with confinement, memory intensive otherwise. Does"// &
4356 : " nothing if forces are not calculated.", &
4357 : usage="IN_MEMORY", &
4358 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4359 8408 : CALL section_add_keyword(section, keyword)
4360 8408 : CALL keyword_release(keyword)
4361 :
4362 8408 : END SUBROUTINE create_becke_constraint_section
4363 :
4364 : ! **************************************************************************************************
4365 : !> \brief Creates the input section for defining CDFT constraints.
4366 : !> \param section the section to create
4367 : ! **************************************************************************************************
4368 8408 : SUBROUTINE create_cdft_control_section(section)
4369 : TYPE(section_type), POINTER :: section
4370 :
4371 : TYPE(keyword_type), POINTER :: keyword
4372 : TYPE(section_type), POINTER :: group_section, print_key, subsection
4373 :
4374 8408 : NULLIFY (keyword, subsection, group_section, print_key)
4375 :
4376 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4377 : CALL section_create(section, __LOCATION__, name="CDFT", &
4378 : description="Parameters needed to set up a constrained DFT calculation."// &
4379 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
4380 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
4381 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
4382 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
4383 25224 : repeats=.FALSE., citations=(/Holmberg2017, Holmberg2018/))
4384 :
4385 8408 : NULLIFY (subsection, keyword)
4386 8408 : CALL create_outer_scf_section(subsection)
4387 8408 : CALL section_add_subsection(section, subsection)
4388 8408 : CALL section_release(subsection)
4389 :
4390 8408 : CALL create_becke_constraint_section(subsection)
4391 8408 : CALL section_add_subsection(section, subsection)
4392 8408 : CALL section_release(subsection)
4393 :
4394 8408 : CALL create_hirshfeld_constraint_section(subsection)
4395 8408 : CALL section_add_subsection(section, subsection)
4396 8408 : CALL section_release(subsection)
4397 :
4398 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
4399 : description="Specifies the type of constraint used.", &
4400 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
4401 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
4402 : enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, &
4403 : outer_scf_becke_constraint/), &
4404 : enum_desc=s2a("No constraint (disables section).", &
4405 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
4406 : "Requires corresponding section. Not as extensively tested.", &
4407 : "Becke constraint. Requires corresponding section."), &
4408 : citations=(/Becke1988b/), &
4409 16816 : default_i_val=outer_scf_none)
4410 8408 : CALL section_add_keyword(section, keyword)
4411 8408 : CALL keyword_release(keyword)
4412 :
4413 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
4414 : description="Constraint force constants (Lagrange multipliers). "// &
4415 : "Give one value per constraint group.", &
4416 : type_of_var=real_t, n_var=-1, &
4417 8408 : default_r_val=0.0_dp)
4418 8408 : CALL section_add_keyword(section, keyword)
4419 8408 : CALL keyword_release(keyword)
4420 :
4421 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
4422 : description="Constraint target values. Give one value per constraint group. "// &
4423 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
4424 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
4425 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
4426 : "Note that core charges are not subtracted from the target value.", &
4427 : usage="TARGET {real}", repeats=.FALSE., &
4428 : type_of_var=real_t, n_var=-1, &
4429 8408 : default_r_val=0.0_dp)
4430 8408 : CALL section_add_keyword(section, keyword)
4431 8408 : CALL keyword_release(keyword)
4432 :
4433 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
4434 : description="Calculate atomic CDFT charges with selected weight function"// &
4435 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
4436 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
4437 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
4438 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
4439 : " will prompt harmless warnings during deallocation of atomic grids.", &
4440 : usage="ATOMIC_CHARGES", &
4441 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4442 8408 : CALL section_add_keyword(section, keyword)
4443 8408 : CALL keyword_release(keyword)
4444 :
4445 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=(/"FRAGMENT_A_FILE"/), &
4446 : description="Name of the reference total electron density cube file for fragment A."// &
4447 : " May include a path. The reference electron density needs to be outputted"// &
4448 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
4449 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
4450 16816 : default_lc_val="fragment_a.cube")
4451 8408 : CALL section_add_keyword(section, keyword)
4452 8408 : CALL keyword_release(keyword)
4453 :
4454 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=(/"FRAGMENT_B_FILE"/), &
4455 : description="Name of the reference total electron density cube file for fragment B."// &
4456 : " May include a path. The reference electron density needs to be outputted"// &
4457 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
4458 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
4459 16816 : default_lc_val="fragment_b.cube")
4460 8408 : CALL section_add_keyword(section, keyword)
4461 8408 : CALL keyword_release(keyword)
4462 :
4463 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
4464 : variants=(/"FRAGMENT_A_SPIN_FILE_NAME"/), &
4465 : description="Name of the reference spin density cube file for fragment A."// &
4466 : " May include a path. The reference spin density needs to be outputted"// &
4467 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
4468 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
4469 16816 : default_lc_val="fragment_a_spin.cube")
4470 8408 : CALL section_add_keyword(section, keyword)
4471 8408 : CALL keyword_release(keyword)
4472 :
4473 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
4474 : variants=(/"FRAGMENT_B_SPIN_FILE_NAME"/), &
4475 : description="Name of the reference spin density cube file for fragment B."// &
4476 : " May include a path. The reference spin density needs to be outputted"// &
4477 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
4478 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
4479 16816 : default_lc_val="fragment_b_spin.cube")
4480 8408 : CALL section_add_keyword(section, keyword)
4481 8408 : CALL keyword_release(keyword)
4482 :
4483 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
4484 : description="Logical which determines if the reference spin difference density "// &
4485 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
4486 : "value, the fragment is constrained to have more alpha than beta electrons "// &
4487 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
4488 : "FLIP_FRAGMENT_B.", &
4489 : usage="FLIP_FRAGMENT_A", &
4490 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4491 8408 : CALL section_add_keyword(section, keyword)
4492 8408 : CALL keyword_release(keyword)
4493 :
4494 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
4495 : description="Logical which determines if the reference spin difference density "// &
4496 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
4497 : "value, the fragment is constrained to have more alpha than beta electrons "// &
4498 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
4499 : "FLIP_FRAGMENT_A.", &
4500 : usage="FLIP_FRAGMENT_B", &
4501 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4502 8408 : CALL section_add_keyword(section, keyword)
4503 8408 : CALL keyword_release(keyword)
4504 :
4505 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
4506 : description="Controls the printing of basic info about the method.", &
4507 8408 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
4508 :
4509 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
4510 : description="Controls the printing of cube files with "// &
4511 : "the CDFT weight function(s). Intended for single-point testing. "// &
4512 : "In multistep simulations, generated cube files are overwritten each step.", &
4513 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
4514 :
4515 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
4516 : description="The stride (X,Y,Z) used to write the cube file "// &
4517 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
4518 : " 1 number valid for all components.", &
4519 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
4520 8408 : CALL section_add_keyword(subsection, keyword)
4521 8408 : CALL keyword_release(keyword)
4522 :
4523 8408 : CALL section_add_subsection(print_key, subsection)
4524 8408 : CALL section_release(subsection)
4525 :
4526 8408 : CALL section_add_subsection(section, print_key)
4527 8408 : CALL section_release(print_key)
4528 :
4529 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
4530 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
4531 : "this section creates a new constraint.", &
4532 8408 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
4533 :
4534 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
4535 : description="Specifies the list of atoms that are included in the constraint group.", &
4536 : usage="ATOMS {integer} {integer} .. {integer}", &
4537 8408 : n_var=-1, type_of_var=integer_t)
4538 8408 : CALL section_add_keyword(group_section, keyword)
4539 8408 : CALL keyword_release(keyword)
4540 :
4541 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
4542 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
4543 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
4544 8408 : type_of_var=real_t, n_var=-1)
4545 8408 : CALL section_add_keyword(group_section, keyword)
4546 8408 : CALL keyword_release(keyword)
4547 :
4548 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
4549 : description="Determines what type of constraint to apply. ", &
4550 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
4551 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
4552 : enum_i_vals=(/cdft_charge_constraint, cdft_magnetization_constraint, &
4553 : cdft_alpha_constraint, cdft_beta_constraint/), &
4554 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
4555 : "Magnetization density constraint (rho_alpha - rho_beta).", &
4556 : "Alpha spin density constraint.", &
4557 : "Beta spin density constraint."), &
4558 8408 : default_i_val=cdft_charge_constraint)
4559 8408 : CALL section_add_keyword(group_section, keyword)
4560 8408 : CALL keyword_release(keyword)
4561 :
4562 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
4563 : description="Use a fragment based constraint. "// &
4564 : "Takes as input the electron densities of two isolated fragments in the "// &
4565 : "same geometry that they have in the full system. "// &
4566 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
4567 : "For magnetization density constraints, additional files containing the spin difference "// &
4568 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
4569 : "With this keyword active, the target value of the constraint is calculated from the "// &
4570 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
4571 : usage="FRAGMENT_CONSTRAINT", &
4572 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4573 8408 : CALL section_add_keyword(group_section, keyword)
4574 8408 : CALL keyword_release(keyword)
4575 :
4576 8408 : CALL section_add_subsection(section, group_section)
4577 8408 : CALL section_release(group_section)
4578 :
4579 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
4580 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
4581 : "should be computed. The section cannot contain any constraint "// &
4582 : "atoms that were included in section ATOM_GROUP.", &
4583 8408 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
4584 :
4585 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
4586 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
4587 : usage="ATOMS {integer} {integer} .. {integer}", &
4588 8408 : n_var=-1, type_of_var=integer_t)
4589 8408 : CALL section_add_keyword(group_section, keyword)
4590 8408 : CALL keyword_release(keyword)
4591 :
4592 8408 : CALL section_add_subsection(section, group_section)
4593 8408 : CALL section_release(group_section)
4594 :
4595 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
4596 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
4597 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
4598 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
4599 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
4600 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4601 8408 : CALL section_add_keyword(section, keyword)
4602 8408 : CALL keyword_release(keyword)
4603 :
4604 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
4605 : description="See REUSE_PRECOND.", &
4606 8408 : usage="PRECOND_FREQ {int}", default_i_val=0)
4607 8408 : CALL section_add_keyword(section, keyword)
4608 8408 : CALL keyword_release(keyword)
4609 :
4610 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
4611 : description="Determines how many times a previously built preconditioner can be reused.", &
4612 8408 : usage="MAX_REUSE {int}", default_i_val=0)
4613 8408 : CALL section_add_keyword(section, keyword)
4614 8408 : CALL keyword_release(keyword)
4615 :
4616 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
4617 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
4618 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
4619 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
4620 : " MD steps have passed since the last purge."// &
4621 : " The counter is zeroed after each purge.", &
4622 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
4623 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4624 8408 : CALL section_add_keyword(section, keyword)
4625 8408 : CALL keyword_release(keyword)
4626 :
4627 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
4628 : description="See PURGE_HISTORY.", &
4629 8408 : usage="PURGE_FREQ {int} ", default_i_val=1)
4630 8408 : CALL section_add_keyword(section, keyword)
4631 8408 : CALL keyword_release(keyword)
4632 :
4633 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
4634 : description="See PURGE_HISTORY.", &
4635 8408 : usage="PURGE_OFFSET {int} ", default_i_val=1)
4636 8408 : CALL section_add_keyword(section, keyword)
4637 8408 : CALL keyword_release(keyword)
4638 :
4639 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
4640 : description="A counter to track the total number of energy evaluations. Needed by"// &
4641 : " some optimizers to print information. Useful mainly for restarts.", &
4642 8408 : usage="COUNTER {int} ", default_i_val=0)
4643 8408 : CALL section_add_keyword(section, keyword)
4644 8408 : CALL keyword_release(keyword)
4645 :
4646 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
4647 : description="Precompute gradients due to constraint during"// &
4648 : " initial formation of constraint and store them in memory. Does"// &
4649 : " nothing if forces are not calculated.", &
4650 : usage="IN_MEMORY", &
4651 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4652 8408 : CALL section_add_keyword(section, keyword)
4653 8408 : CALL keyword_release(keyword)
4654 :
4655 8408 : END SUBROUTINE create_cdft_control_section
4656 :
4657 : ! **************************************************************************************************
4658 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
4659 : !> \param section the section to create
4660 : ! **************************************************************************************************
4661 8408 : SUBROUTINE create_hirshfeld_constraint_section(section)
4662 : TYPE(section_type), POINTER :: section
4663 :
4664 : TYPE(keyword_type), POINTER :: keyword
4665 :
4666 8408 : NULLIFY (keyword)
4667 :
4668 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4669 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
4670 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
4671 8408 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
4672 :
4673 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
4674 : description="Type of shape function used for Hirshfeld partitioning.", &
4675 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
4676 : default_i_val=shape_function_gaussian, &
4677 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
4678 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
4679 : "Atomic density expanded in terms of multiple Gaussians."), &
4680 8408 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
4681 8408 : CALL section_add_keyword(section, keyword)
4682 8408 : CALL keyword_release(keyword)
4683 :
4684 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
4685 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
4686 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
4687 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
4688 : enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
4689 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
4690 : " 1.0_dp radius for elements with a radius larger than this value.", &
4691 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
4692 : "Use van der Waals radii to construct Gaussians.", &
4693 : "Use covalent radii to construct Gaussians.", &
4694 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
4695 8408 : default_i_val=radius_default)
4696 8408 : CALL section_add_keyword(section, keyword)
4697 8408 : CALL keyword_release(keyword)
4698 :
4699 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
4700 : description="Radius parameter controlling the creation of Gaussians.", &
4701 : usage="GAUSSIAN_RADIUS <REAL>", &
4702 : unit_str="angstrom", &
4703 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
4704 8408 : type_of_var=real_t, n_var=1)
4705 8408 : CALL section_add_keyword(section, keyword)
4706 8408 : CALL keyword_release(keyword)
4707 :
4708 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
4709 : description="Defines custom radii to setup the spherical Gaussians. "// &
4710 : "Give one value per element in the same order as they "// &
4711 : "appear in the input coordinates.", &
4712 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
4713 : unit_str="angstrom", &
4714 8408 : type_of_var=real_t, n_var=-1)
4715 8408 : CALL section_add_keyword(section, keyword)
4716 8408 : CALL keyword_release(keyword)
4717 :
4718 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
4719 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
4720 : "Gaussian than without unit conversion.", &
4721 : usage="CAVITY_USE_BOHR TRUE", &
4722 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4723 8408 : CALL section_add_keyword(section, keyword)
4724 8408 : CALL keyword_release(keyword)
4725 :
4726 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
4727 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
4728 : usage="PRINT_DENSITY TRUE", &
4729 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4730 8408 : CALL section_add_keyword(section, keyword)
4731 8408 : CALL keyword_release(keyword)
4732 :
4733 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
4734 : description="Number of atomic gradients to store in memory.", &
4735 : usage="ATOMS_MEMORY", &
4736 : n_var=1, type_of_var=integer_t, &
4737 8408 : default_i_val=80)
4738 8408 : CALL section_add_keyword(section, keyword)
4739 8408 : CALL keyword_release(keyword)
4740 :
4741 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
4742 : description="Logical to control use of ATOMIC_CUTOFF.", &
4743 : usage="USE_ATOMIC_CUTOFF TRUE", &
4744 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
4745 8408 : CALL section_add_keyword(section, keyword)
4746 8408 : CALL keyword_release(keyword)
4747 :
4748 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
4749 : description="Numerical cutoff for calculation of weight function.", &
4750 8408 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
4751 8408 : CALL section_add_keyword(section, keyword)
4752 8408 : CALL keyword_release(keyword)
4753 :
4754 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
4755 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
4756 8408 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
4757 8408 : CALL section_add_keyword(section, keyword)
4758 8408 : CALL keyword_release(keyword)
4759 :
4760 8408 : END SUBROUTINE create_hirshfeld_constraint_section
4761 :
4762 : ! **************************************************************************************************
4763 : !> \brief ...
4764 : !> \param section ...
4765 : ! **************************************************************************************************
4766 8408 : SUBROUTINE create_s2_restraint_section(section)
4767 : TYPE(section_type), POINTER :: section
4768 :
4769 : TYPE(keyword_type), POINTER :: keyword
4770 :
4771 8408 : NULLIFY (keyword)
4772 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4773 :
4774 : CALL section_create(section, __LOCATION__, name="S2_RESTRAINT", &
4775 : description="Use S2 in a re/constraint (OT only)", &
4776 8408 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
4777 :
4778 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
4779 : description="force constant of the restraint", &
4780 8408 : usage="STRENGTH {real} ", default_r_val=0.1_dp)
4781 8408 : CALL section_add_keyword(section, keyword)
4782 8408 : CALL keyword_release(keyword)
4783 :
4784 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
4785 : description="target value of the restraint", &
4786 8408 : usage="TARGET {real} ", default_r_val=1._dp)
4787 8408 : CALL section_add_keyword(section, keyword)
4788 8408 : CALL keyword_release(keyword)
4789 :
4790 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_FORM", &
4791 : description="Specifies the functional form of the term added", &
4792 : usage="FUNCTIONAL_FORM RESTRAINT", &
4793 : enum_c_vals=s2a("RESTRAINT", "CONSTRAINT"), &
4794 : enum_i_vals=(/do_s2_restraint, do_s2_constraint/), &
4795 : enum_desc=s2a("Harmonic potential: s*(q-t)**2", "Constraint form: s*(q-t)"), &
4796 8408 : default_i_val=do_s2_restraint)
4797 8408 : CALL section_add_keyword(section, keyword)
4798 8408 : CALL keyword_release(keyword)
4799 :
4800 8408 : END SUBROUTINE create_s2_restraint_section
4801 :
4802 : ! **************************************************************************************************
4803 : !> \brief creates the input section for the tddfpt part
4804 : !> \param section the section to create
4805 : !> \author teo
4806 : ! **************************************************************************************************
4807 8408 : SUBROUTINE create_tddfpt_section(section)
4808 : TYPE(section_type), POINTER :: section
4809 :
4810 : TYPE(keyword_type), POINTER :: keyword
4811 : TYPE(section_type), POINTER :: subsection
4812 :
4813 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4814 : CALL section_create(section, __LOCATION__, name="tddfpt", &
4815 : description="Old TDDFPT code. Use new version in CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT", &
4816 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
4817 16816 : citations=(/Iannuzzi2005/))
4818 :
4819 8408 : NULLIFY (subsection, keyword)
4820 :
4821 : ! Integer
4822 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
4823 : variants=s2a("MAX_VECTORS"), &
4824 : description=" maximal number of Krylov space vectors", &
4825 : usage="MAX_KV someInteger>0", &
4826 : n_var=1, type_of_var=integer_t, &
4827 8408 : default_i_val=60)
4828 8408 : CALL section_add_keyword(section, keyword)
4829 8408 : CALL keyword_release(keyword)
4830 :
4831 : CALL keyword_create(keyword, __LOCATION__, name="RESTARTS", &
4832 : variants=s2a("N_RESTARTS"), &
4833 : description=" maximal number subspace search restarts", &
4834 : usage="RESTARTS someInteger>0", &
4835 : n_var=1, type_of_var=integer_t, &
4836 8408 : default_i_val=5)
4837 8408 : CALL section_add_keyword(section, keyword)
4838 8408 : CALL keyword_release(keyword)
4839 :
4840 : CALL keyword_create(keyword, __LOCATION__, name="NEV", &
4841 : variants=s2a("N_EV", "EV"), &
4842 : description=" number of excitations to calculate", &
4843 : usage="NEV someInteger>0", &
4844 : n_var=1, type_of_var=integer_t, &
4845 8408 : default_i_val=1)
4846 8408 : CALL section_add_keyword(section, keyword)
4847 8408 : CALL keyword_release(keyword)
4848 :
4849 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
4850 : description=" number of additional unoccupied orbitals ", &
4851 : usage="NLUMO 10", &
4852 : n_var=1, type_of_var=integer_t, &
4853 8408 : default_i_val=5)
4854 8408 : CALL section_add_keyword(section, keyword)
4855 8408 : CALL keyword_release(keyword)
4856 :
4857 : CALL keyword_create(keyword, __LOCATION__, name="NREORTHO", &
4858 : variants=s2a("N_REORTHO", "REORTHO", "REORTHOGONALITAZIONS"), &
4859 : description=" number of reorthogonalization steps", &
4860 : usage="NREORTHO someInteger>0", &
4861 : n_var=1, type_of_var=integer_t, &
4862 8408 : default_i_val=2)
4863 8408 : CALL section_add_keyword(section, keyword)
4864 8408 : CALL keyword_release(keyword)
4865 :
4866 : ! Logical
4867 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
4868 : variants=s2a("DO_KERNEL"), &
4869 : description="compute the kernel (debug purpose only)", &
4870 : usage="KERNEL logical_value", &
4871 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
4872 8408 : CALL section_add_keyword(section, keyword)
4873 8408 : CALL keyword_release(keyword)
4874 :
4875 : CALL keyword_create(keyword, __LOCATION__, name="LSD_SINGLETS", &
4876 : description="compute singlets using lsd vxc kernel", &
4877 : usage="LSD_SINGLETS logical_value", &
4878 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
4879 8408 : CALL section_add_keyword(section, keyword)
4880 8408 : CALL keyword_release(keyword)
4881 :
4882 : CALL keyword_create(keyword, __LOCATION__, name="INVERT_S", &
4883 : variants=s2a("INVERT_OVERLAP"), &
4884 : description="use the inverse of the overlap matrix", &
4885 : usage="INVERT_S logical_value", &
4886 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
4887 8408 : CALL section_add_keyword(section, keyword)
4888 8408 : CALL keyword_release(keyword)
4889 :
4890 : CALL keyword_create(keyword, __LOCATION__, name="PRECONDITIONER", &
4891 : variants=s2a("PRECOND"), &
4892 : description="use the preconditioner (only for Davidson)", &
4893 : usage="PRECONDITIONER logical_value", &
4894 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
4895 8408 : CALL section_add_keyword(section, keyword)
4896 8408 : CALL keyword_release(keyword)
4897 :
4898 : ! Character
4899 : CALL keyword_create(keyword, __LOCATION__, name="RES_ETYPE", &
4900 : variants=s2a("RESTRICTED_EXCITATIONS_TYPE", "RES_E_TYPE"), &
4901 : description="(singlets/triplets) for restricted calculation", &
4902 : usage="RES_ETYPE T", &
4903 : enum_c_vals=s2a("S", "SINGLET", "SINGLETS", "T", "TRIPLET", "TRIPLETS"), &
4904 : enum_i_vals=(/tddfpt_singlet, tddfpt_singlet, tddfpt_singlet, &
4905 : tddfpt_triplet, tddfpt_triplet, tddfpt_triplet/), &
4906 8408 : default_i_val=tddfpt_singlet)
4907 8408 : CALL section_add_keyword(section, keyword)
4908 8408 : CALL keyword_release(keyword)
4909 :
4910 : CALL keyword_create(keyword, __LOCATION__, name="DIAG_METHOD", &
4911 : variants=s2a("DIAGONALIZATION_METHOD", "METHOD"), &
4912 : description="Diagonalization method used in tddfpt", &
4913 : usage="DIAG_METHOD DAVIDSON", &
4914 : enum_c_vals=s2a("DAVIDSON", "LANCZOS"), &
4915 : enum_i_vals=(/tddfpt_davidson, tddfpt_lanczos/), &
4916 8408 : default_i_val=tddfpt_davidson)
4917 8408 : CALL section_add_keyword(section, keyword)
4918 8408 : CALL keyword_release(keyword)
4919 :
4920 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
4921 : variants=s2a("ORBITAL_EIGENVALUES_CORRECTION"), &
4922 : description="Which type of orbital eigenvalue correction to use "// &
4923 : "(to yield better HOMO-LUMO energies)", &
4924 : usage="OE_CORR SAOP", &
4925 : enum_c_vals=s2a("NONE", "LB", "LB_ALPHA", "LB94", "GLLB", "GLB", "SAOP", "SIC"), &
4926 : enum_i_vals=(/oe_none, oe_lb, oe_lb, oe_lb, oe_gllb, oe_gllb, oe_saop, oe_sic/), &
4927 8408 : default_i_val=oe_none)
4928 8408 : CALL section_add_keyword(section, keyword)
4929 8408 : CALL keyword_release(keyword)
4930 :
4931 : ! Real
4932 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
4933 : variants=s2a("CONV"), &
4934 : description="The convergence of the eigenvalues", &
4935 : usage="CONVERGENCE 1.0E-6 ", &
4936 : n_var=1, type_of_var=real_t, &
4937 8408 : default_r_val=1.0e-5_dp)
4938 8408 : CALL section_add_keyword(section, keyword)
4939 8408 : CALL keyword_release(keyword)
4940 :
4941 8408 : CALL create_xc_section(subsection)
4942 8408 : CALL section_add_subsection(section, subsection)
4943 8408 : CALL section_release(subsection)
4944 :
4945 8408 : CALL create_sic_section(subsection)
4946 8408 : CALL section_add_subsection(section, subsection)
4947 8408 : CALL section_release(subsection)
4948 :
4949 8408 : END SUBROUTINE create_tddfpt_section
4950 :
4951 : ! **************************************************************************************************
4952 : !> \brief creates the input section for the relativistic part
4953 : !> \param section the section to create
4954 : !> \author jens
4955 : ! **************************************************************************************************
4956 8408 : SUBROUTINE create_relativistic_section(section)
4957 : TYPE(section_type), POINTER :: section
4958 :
4959 : TYPE(keyword_type), POINTER :: keyword
4960 :
4961 8408 : CPASSERT(.NOT. ASSOCIATED(section))
4962 : CALL section_create(section, __LOCATION__, name="relativistic", &
4963 : description="parameters needed and setup for relativistic calculations", &
4964 8408 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
4965 :
4966 8408 : NULLIFY (keyword)
4967 :
4968 : CALL keyword_create(keyword, __LOCATION__, name="method", &
4969 : description="type of relativistic correction used", &
4970 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
4971 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
4972 : enum_i_vals=(/rel_none, rel_dkh, rel_zora/), &
4973 : enum_desc=s2a("Use no relativistic correction", &
4974 : "Use Douglas-Kroll-Hess method", &
4975 8408 : "Use ZORA method"))
4976 8408 : CALL section_add_keyword(section, keyword)
4977 8408 : CALL keyword_release(keyword)
4978 :
4979 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
4980 : description="The order of the DKH transformation ", &
4981 8408 : usage="DKH_order 2", default_i_val=2)
4982 8408 : CALL section_add_keyword(section, keyword)
4983 8408 : CALL keyword_release(keyword)
4984 :
4985 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
4986 : description="Type of ZORA method to be used", &
4987 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
4988 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
4989 : enum_desc=s2a("Full ZORA method (not implemented)", &
4990 : "ZORA with atomic model potential", &
4991 : "Scaled ZORA with atomic model potential"), &
4992 8408 : enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
4993 8408 : CALL section_add_keyword(section, keyword)
4994 8408 : CALL keyword_release(keyword)
4995 :
4996 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
4997 : description="Type of DKH transformation", &
4998 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
4999 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
5000 : enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), &
5001 : enum_desc=s2a("Use full matrix transformation", &
5002 : "Use transformation blocked by molecule", &
5003 8408 : "Use atomic blocks"))
5004 8408 : CALL section_add_keyword(section, keyword)
5005 8408 : CALL keyword_release(keyword)
5006 :
5007 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
5008 : description="The minimal atomic number considered for atom transformation", &
5009 8408 : usage="z_cutoff 50", default_i_val=1)
5010 8408 : CALL section_add_keyword(section, keyword)
5011 8408 : CALL keyword_release(keyword)
5012 :
5013 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
5014 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
5015 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
5016 : enum_c_vals=s2a("FULL", "ERFC"), &
5017 8408 : enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
5018 8408 : CALL section_add_keyword(section, keyword)
5019 8408 : CALL keyword_release(keyword)
5020 :
5021 8408 : END SUBROUTINE create_relativistic_section
5022 :
5023 : ! **************************************************************************************************
5024 : !> \brief creates the structure of the section with the DFT SCF parameters
5025 : !> \param section will contain the SCF section
5026 : !> \author fawzi
5027 : ! **************************************************************************************************
5028 19592 : SUBROUTINE create_scf_section(section)
5029 : TYPE(section_type), POINTER :: section
5030 :
5031 : TYPE(keyword_type), POINTER :: keyword
5032 : TYPE(section_type), POINTER :: print_key, subsection
5033 :
5034 19592 : NULLIFY (print_key)
5035 :
5036 19592 : CPASSERT(.NOT. ASSOCIATED(section))
5037 : CALL section_create(section, __LOCATION__, name="scf", &
5038 : description="Parameters needed to perform an SCF run.", &
5039 19592 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
5040 :
5041 19592 : NULLIFY (subsection)
5042 :
5043 19592 : CALL create_ot_section(subsection)
5044 19592 : CALL section_add_subsection(section, subsection)
5045 19592 : CALL section_release(subsection)
5046 :
5047 19592 : CALL create_diagonalization_section(subsection)
5048 19592 : CALL section_add_subsection(section, subsection)
5049 19592 : CALL section_release(subsection)
5050 :
5051 19592 : CALL create_outer_scf_section(subsection)
5052 19592 : CALL section_add_subsection(section, subsection)
5053 19592 : CALL section_release(subsection)
5054 :
5055 19592 : CALL create_smear_section(subsection)
5056 19592 : CALL section_add_subsection(section, subsection)
5057 19592 : CALL section_release(subsection)
5058 :
5059 19592 : CALL create_mixing_section(subsection)
5060 19592 : CALL section_add_subsection(section, subsection)
5061 19592 : CALL section_release(subsection)
5062 :
5063 19592 : CALL create_mom_section(subsection)
5064 19592 : CALL section_add_subsection(section, subsection)
5065 19592 : CALL section_release(subsection)
5066 :
5067 19592 : NULLIFY (keyword)
5068 :
5069 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LUMO", &
5070 : variants=(/"MAX_ITER_LUMOS"/), &
5071 : description="Maximum number of iterations for the calculation of the LUMO energies "// &
5072 : "with the OT eigensolver.", &
5073 39184 : usage="MAX_ITER_LUMO 100", default_i_val=299)
5074 19592 : CALL section_add_keyword(section, keyword)
5075 19592 : CALL keyword_release(keyword)
5076 :
5077 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LUMO", &
5078 : variants=(/"EPS_LUMOS"/), &
5079 : description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
5080 39184 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
5081 19592 : CALL section_add_keyword(section, keyword)
5082 19592 : CALL keyword_release(keyword)
5083 :
5084 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
5085 : description="Maximum number of SCF iteration to be performed for one optimization", &
5086 19592 : usage="MAX_SCF 200", default_i_val=50)
5087 19592 : CALL section_add_keyword(section, keyword)
5088 19592 : CALL keyword_release(keyword)
5089 :
5090 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_HISTORY", variants=(/"MAX_SCF_HIST"/), &
5091 : description="Maximum number of SCF iterations after the history pipeline is filled", &
5092 39184 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
5093 19592 : CALL section_add_keyword(section, keyword)
5094 19592 : CALL keyword_release(keyword)
5095 :
5096 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
5097 : variants=(/"MAX_DIIS_BUFFER_SIZE"/), &
5098 : description="Maximum number of DIIS vectors to be used", &
5099 39184 : usage="MAX_DIIS 3", default_i_val=4)
5100 19592 : CALL section_add_keyword(section, keyword)
5101 19592 : CALL keyword_release(keyword)
5102 :
5103 : CALL keyword_create(keyword, __LOCATION__, name="LEVEL_SHIFT", &
5104 : variants=(/"LSHIFT"/), &
5105 : description="Use level shifting to improve convergence", &
5106 : unit_str="au_e", &
5107 : usage="LEVEL_SHIFT 0.1", &
5108 39184 : default_r_val=0.0_dp)
5109 19592 : CALL section_add_keyword(section, keyword)
5110 19592 : CALL keyword_release(keyword)
5111 :
5112 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
5113 : description="Target accuracy for the SCF convergence.", &
5114 19592 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
5115 19592 : CALL section_add_keyword(section, keyword)
5116 19592 : CALL keyword_release(keyword)
5117 :
5118 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF_HISTORY", variants=(/"EPS_SCF_HIST"/), &
5119 : description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
5120 39184 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
5121 19592 : CALL section_add_keyword(section, keyword)
5122 19592 : CALL keyword_release(keyword)
5123 :
5124 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
5125 : description="If the cholesky method should be used for computing "// &
5126 : "the inverse of S, and in this case calling which Lapack routines", &
5127 : usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
5128 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
5129 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
5130 : "Reduce is replaced by two restore", &
5131 : "Restore uses operator multiply by inverse of the triangular matrix", &
5132 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
5133 19592 : enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
5134 19592 : CALL section_add_keyword(section, keyword)
5135 19592 : CALL keyword_release(keyword)
5136 :
5137 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
5138 : description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
5139 19592 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
5140 19592 : CALL section_add_keyword(section, keyword)
5141 19592 : CALL keyword_release(keyword)
5142 :
5143 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
5144 : description="Threshold on the convergence to start using DIAG/DIIS", &
5145 19592 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
5146 19592 : CALL section_add_keyword(section, keyword)
5147 19592 : CALL keyword_release(keyword)
5148 :
5149 : CALL keyword_create( &
5150 : keyword, __LOCATION__, name="SCF_GUESS", &
5151 : description="Change the initial guess for the wavefunction.", &
5152 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
5153 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
5154 : "HISTORY_RESTART", "MOPAC", "SPARSE", "NONE"), &
5155 : enum_desc=s2a("Generate an atomic density using the atomic code", &
5156 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
5157 : "Use random wavefunction coefficients.", &
5158 : "Diagonalize the core hamiltonian for an initial guess.", &
5159 : "Extrapolated from previous RESTART files.", &
5160 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
5161 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
5162 : "Skip initial guess (only for NON-SCC DFTB)."), &
5163 : enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
5164 19592 : history_guess, mopac_guess, sparse_guess, no_guess/))
5165 19592 : CALL section_add_keyword(section, keyword)
5166 19592 : CALL keyword_release(keyword)
5167 :
5168 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
5169 : description="sets the number of rows in a scalapack block", &
5170 19592 : usage="NROW_BLOCK 31", default_i_val=32)
5171 19592 : CALL section_add_keyword(section, keyword)
5172 19592 : CALL keyword_release(keyword)
5173 :
5174 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
5175 : description="Sets the number of columns in a scalapack block", &
5176 19592 : usage="NCOL_BLOCK 31", default_i_val=32)
5177 19592 : CALL section_add_keyword(section, keyword)
5178 19592 : CALL keyword_release(keyword)
5179 :
5180 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
5181 : description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
5182 : "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
5183 19592 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
5184 19592 : CALL section_add_keyword(section, keyword)
5185 19592 : CALL keyword_release(keyword)
5186 :
5187 : CALL keyword_create(keyword, __LOCATION__, &
5188 : name="ROKS_SCHEME", &
5189 : description="Selects the ROKS scheme when ROKS is applied.", &
5190 : usage="ROKS_SCHEME HIGH-SPIN", &
5191 : repeats=.FALSE., &
5192 : n_var=1, &
5193 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
5194 : enum_i_vals=(/general_roks, high_spin_roks/), &
5195 19592 : default_i_val=high_spin_roks)
5196 19592 : CALL section_add_keyword(section, keyword)
5197 19592 : CALL keyword_release(keyword)
5198 :
5199 : CALL keyword_create(keyword, __LOCATION__, &
5200 : name="ROKS_F", &
5201 : variants=(/"F_ROKS"/), &
5202 : description="Allows to define the parameter f for the "// &
5203 : "general ROKS scheme.", &
5204 : usage="ROKS_PARAMETER 1/2", &
5205 : repeats=.FALSE., &
5206 : n_var=1, &
5207 : type_of_var=real_t, &
5208 39184 : default_r_val=0.5_dp)
5209 19592 : CALL section_add_keyword(section, keyword)
5210 19592 : CALL keyword_release(keyword)
5211 :
5212 : CALL keyword_create(keyword, __LOCATION__, &
5213 : name="ROKS_PARAMETERS", &
5214 : variants=(/"ROKS_PARAMETER"/), &
5215 : description="Allows to define all parameters for the high-spin "// &
5216 : "ROKS scheme explicitly. "// &
5217 : "The full set of 6 parameters has to be specified "// &
5218 : "in the order acc, bcc, aoo, boo, avv, bvv", &
5219 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
5220 : repeats=.FALSE., &
5221 : n_var=6, &
5222 : type_of_var=real_t, &
5223 39184 : default_r_vals=(/-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp/))
5224 19592 : CALL section_add_keyword(section, keyword)
5225 19592 : CALL keyword_release(keyword)
5226 :
5227 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
5228 : description="If true, only a warning is issued if an SCF "// &
5229 : "iteration has not converged. By default, a run is aborted "// &
5230 : "if the required convergence criteria have not been achieved.", &
5231 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
5232 : default_l_val=.FALSE., &
5233 19592 : lone_keyword_l_val=.TRUE.)
5234 19592 : CALL section_add_keyword(section, keyword)
5235 19592 : CALL keyword_release(keyword)
5236 :
5237 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
5238 19592 : description="Printing of information during the SCF.", repeats=.FALSE.)
5239 :
5240 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
5241 : description="Controls the dumping of the MO restart file during SCF. "// &
5242 : "By default keeps a short history of three restarts. "// &
5243 : "See also RESTART_HISTORY", &
5244 : print_level=low_print_level, common_iter_levels=3, &
5245 : each_iter_names=s2a("QS_SCF"), each_iter_values=(/20/), &
5246 19592 : add_last=add_last_numeric, filename="RESTART")
5247 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
5248 : description="Specifies the maximum number of backup copies.", &
5249 : usage="BACKUP_COPIES {int}", &
5250 19592 : default_i_val=1)
5251 19592 : CALL section_add_keyword(print_key, keyword)
5252 19592 : CALL keyword_release(keyword)
5253 19592 : CALL section_add_subsection(subsection, print_key)
5254 19592 : CALL section_release(print_key)
5255 :
5256 : CALL cp_print_key_section_create( &
5257 : print_key, __LOCATION__, "RESTART_HISTORY", &
5258 : description="Dumps unique MO restart files during the run keeping all of them.", &
5259 : print_level=low_print_level, common_iter_levels=0, &
5260 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
5261 : each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
5262 19592 : filename="RESTART")
5263 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
5264 : description="Specifies the maximum number of backup copies.", &
5265 : usage="BACKUP_COPIES {int}", &
5266 19592 : default_i_val=1)
5267 19592 : CALL section_add_keyword(print_key, keyword)
5268 19592 : CALL keyword_release(keyword)
5269 19592 : CALL section_add_subsection(subsection, print_key)
5270 19592 : CALL section_release(print_key)
5271 :
5272 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
5273 : description="Controls the printing of basic iteration information during the SCF.", &
5274 19592 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5275 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
5276 : description="If the printkey is activated switches the printing of timings"// &
5277 : " to cumulative (over the SCF).", &
5278 19592 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5279 19592 : CALL section_add_keyword(print_key, keyword)
5280 19592 : CALL keyword_release(keyword)
5281 19592 : CALL section_add_subsection(subsection, print_key)
5282 19592 : CALL section_release(print_key)
5283 :
5284 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
5285 : description="Controls the printing of basic information during the SCF.", &
5286 19592 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5287 19592 : CALL section_add_subsection(subsection, print_key)
5288 19592 : CALL section_release(print_key)
5289 :
5290 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
5291 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
5292 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5293 19592 : CALL section_add_subsection(subsection, print_key)
5294 19592 : CALL section_release(print_key)
5295 :
5296 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
5297 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
5298 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5299 19592 : CALL section_add_subsection(subsection, print_key)
5300 19592 : CALL section_release(print_key)
5301 :
5302 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
5303 : description="Controls the printing of detailed energy information.", &
5304 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5305 19592 : CALL section_add_subsection(subsection, print_key)
5306 19592 : CALL section_release(print_key)
5307 :
5308 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
5309 : description="Controls the printing of DIIS information.", &
5310 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5311 19592 : CALL section_add_subsection(subsection, print_key)
5312 19592 : CALL section_release(print_key)
5313 :
5314 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
5315 : description="Controls the printing of total densities.", &
5316 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5317 19592 : CALL section_add_subsection(subsection, print_key)
5318 19592 : CALL section_release(print_key)
5319 :
5320 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
5321 : description="Controls the printing of information on Lanczos refinement iterations.", &
5322 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5323 19592 : CALL section_add_subsection(subsection, print_key)
5324 19592 : CALL section_release(print_key)
5325 :
5326 : CALL cp_print_key_section_create( &
5327 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
5328 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
5329 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5330 19592 : CALL section_add_subsection(subsection, print_key)
5331 19592 : CALL section_release(print_key)
5332 :
5333 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
5334 : description="Controls the printing of information on Davidson iterations.", &
5335 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5336 19592 : CALL section_add_subsection(subsection, print_key)
5337 19592 : CALL section_release(print_key)
5338 :
5339 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
5340 : description="Controls the printing of information on Filter Matrix method.", &
5341 19592 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
5342 19592 : CALL section_add_subsection(subsection, print_key)
5343 19592 : CALL section_release(print_key)
5344 :
5345 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
5346 : description="Write the density matrix into a binary file at the end of the SCF.", &
5347 19592 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5348 19592 : CALL section_add_keyword(subsection, keyword)
5349 19592 : CALL keyword_release(keyword)
5350 :
5351 19592 : CALL section_add_subsection(section, subsection)
5352 19592 : CALL section_release(subsection)
5353 :
5354 19592 : END SUBROUTINE create_scf_section
5355 :
5356 : ! **************************************************************************************************
5357 : !> \brief creates the KG section
5358 : !> \param section ...
5359 : !> \author Martin Haeufel [2012.07]
5360 : ! **************************************************************************************************
5361 8408 : SUBROUTINE create_kg_section(section)
5362 : TYPE(section_type), POINTER :: section
5363 :
5364 : TYPE(keyword_type), POINTER :: keyword
5365 : TYPE(section_type), POINTER :: print_key, subsection
5366 :
5367 8408 : CPASSERT(.NOT. ASSOCIATED(section))
5368 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
5369 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
5370 : " into molecular subunits", &
5371 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
5372 33632 : citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
5373 :
5374 8408 : NULLIFY (keyword, subsection, print_key)
5375 :
5376 : ! add a XC section
5377 8408 : CALL create_xc_section(subsection)
5378 8408 : CALL section_add_subsection(section, subsection)
5379 8408 : CALL section_release(subsection)
5380 :
5381 : ! add LRI section
5382 8408 : CALL create_lrigpw_section(subsection)
5383 8408 : CALL section_add_subsection(section, subsection)
5384 8408 : CALL section_release(subsection)
5385 :
5386 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
5387 : description="Which algorithm to use for coloring.", &
5388 : usage="COLORING_METHOD GREEDY", &
5389 : default_i_val=kg_color_dsatur, &
5390 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
5391 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
5392 : "Greedy, fast coloring, less accurate"), &
5393 8408 : enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
5394 8408 : CALL section_add_keyword(section, keyword)
5395 8408 : CALL keyword_release(keyword)
5396 :
5397 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
5398 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
5399 : usage="TNADD_METHOD ATOMIC", &
5400 : default_i_val=kg_tnadd_embed, &
5401 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
5402 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
5403 : "Use full embedding potential with RI density fitting", &
5404 : "Use sum of atomic model potentials", &
5405 : "Do not use kinetic energy embedding"), &
5406 8408 : enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
5407 8408 : CALL section_add_keyword(section, keyword)
5408 8408 : CALL keyword_release(keyword)
5409 :
5410 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
5411 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
5412 : usage="INTEGRATION_GRID MEDIUM", &
5413 8408 : default_c_val="MEDIUM")
5414 8408 : CALL section_add_keyword(section, keyword)
5415 8408 : CALL keyword_release(keyword)
5416 :
5417 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
5418 : description="Print section", &
5419 8408 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
5420 :
5421 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
5422 : description="Controls the printing of the neighbor lists.", &
5423 8408 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
5424 :
5425 : CALL keyword_create(keyword, __LOCATION__, &
5426 : name="SAB_ORB_FULL", &
5427 : description="Activates the printing of the full orbital "// &
5428 : "orbital neighbor lists.", &
5429 : default_l_val=.FALSE., &
5430 8408 : lone_keyword_l_val=.TRUE.)
5431 8408 : CALL section_add_keyword(print_key, keyword)
5432 8408 : CALL keyword_release(keyword)
5433 :
5434 : CALL keyword_create(keyword, __LOCATION__, &
5435 : name="SAB_ORB_MOLECULAR", &
5436 : description="Activates the printing of the orbital "// &
5437 : "orbital neighbor lists for molecular subsets.", &
5438 : default_l_val=.FALSE., &
5439 8408 : lone_keyword_l_val=.TRUE.)
5440 8408 : CALL section_add_keyword(print_key, keyword)
5441 8408 : CALL keyword_release(keyword)
5442 :
5443 : CALL keyword_create(keyword, __LOCATION__, &
5444 : name="SAC_KIN", &
5445 : description="Activates the printing of the orbital "// &
5446 : "atomic potential neighbor list.", &
5447 : default_l_val=.FALSE., &
5448 8408 : lone_keyword_l_val=.TRUE.)
5449 8408 : CALL section_add_keyword(print_key, keyword)
5450 8408 : CALL keyword_release(keyword)
5451 :
5452 8408 : CALL section_add_subsection(subsection, print_key)
5453 8408 : CALL section_release(print_key)
5454 :
5455 8408 : CALL section_add_subsection(section, subsection)
5456 8408 : CALL section_release(subsection)
5457 :
5458 8408 : END SUBROUTINE create_kg_section
5459 :
5460 : ! **************************************************************************************************
5461 : !> \brief creates the structure of the section with SCF parameters
5462 : !> controlling an other loop
5463 : !> \param section will contain the SCF section
5464 : !> \author Joost VandeVondele [2006.03]
5465 : ! **************************************************************************************************
5466 28000 : SUBROUTINE create_outer_scf_section(section)
5467 : TYPE(section_type), POINTER :: section
5468 :
5469 : TYPE(keyword_type), POINTER :: keyword
5470 : TYPE(section_type), POINTER :: subsection
5471 :
5472 28000 : CPASSERT(.NOT. ASSOCIATED(section))
5473 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
5474 : description="parameters controlling the outer SCF loop", &
5475 28000 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
5476 :
5477 28000 : NULLIFY (keyword)
5478 :
5479 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
5480 : description="controls the activation of the outer SCF loop", &
5481 28000 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5482 28000 : CALL section_add_keyword(section, keyword)
5483 28000 : CALL keyword_release(keyword)
5484 :
5485 : ! add CDFT_OPT section
5486 28000 : NULLIFY (subsection)
5487 28000 : CALL create_cdft_opt_section(subsection)
5488 28000 : CALL section_add_subsection(section, subsection)
5489 28000 : CALL section_release(subsection)
5490 :
5491 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
5492 : description="Specifies which kind of outer SCF should be employed", &
5493 : usage="TYPE DDAPC_CONSTRAINT ", &
5494 : default_i_val=outer_scf_none, &
5495 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
5496 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
5497 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
5498 : "Enforce a constraint on the S2, requires the corresponding section", &
5499 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
5500 : "are defined", &
5501 : "Enforce a constraint on a generic CDFT weight population. "// &
5502 : "Requires the corresponding section QS&CDFT"// &
5503 : " which determines the type of weight used.", &
5504 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
5505 : enum_i_vals=(/outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
5506 28000 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none/))
5507 28000 : CALL section_add_keyword(section, keyword)
5508 28000 : CALL keyword_release(keyword)
5509 :
5510 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
5511 : description="Method used to bring the outer loop to a stationary point", &
5512 : usage="OPTIMIZER SD", &
5513 : default_i_val=outer_scf_optimizer_none, &
5514 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
5515 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
5516 : "Uses a Direct Inversion in the Iterative Subspace method", &
5517 : "Do nothing, useful only with the none type", &
5518 : "Bisection of the gradient, useful for difficult one dimensional cases", &
5519 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
5520 : "Newton's method. Only compatible with CDFT constraints.", &
5521 : "Secant method. Only for one dimensional cases. See Broyden for "// &
5522 : "multidimensional cases.", &
5523 : "Newton's method with backtracking line search to find the optimal step size. "// &
5524 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
5525 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
5526 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
5527 : "each iteration performs a full SCF calculation."), &
5528 : enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
5529 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
5530 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
5531 28000 : outer_scf_optimizer_newton_ls/))
5532 28000 : CALL section_add_keyword(section, keyword)
5533 28000 : CALL keyword_release(keyword)
5534 :
5535 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
5536 : description="Maximum number of times the same point will be used in bisection,"// &
5537 : " a small number guards against the effect of wrongly converged states.", &
5538 28000 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
5539 28000 : CALL section_add_keyword(section, keyword)
5540 28000 : CALL keyword_release(keyword)
5541 :
5542 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
5543 : description="The target gradient of the outer SCF variables. "// &
5544 : "Notice that the EPS_SCF of the inner loop also determines "// &
5545 : "the value that can be reached in the outer loop, "// &
5546 : "typically EPS_SCF of the outer loop must be smaller "// &
5547 : "than or equal to EPS_SCF of the inner loop.", &
5548 28000 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
5549 28000 : CALL section_add_keyword(section, keyword)
5550 28000 : CALL keyword_release(keyword)
5551 :
5552 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
5553 : description="Maximum number of DIIS vectors used ", &
5554 28000 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
5555 28000 : CALL section_add_keyword(section, keyword)
5556 28000 : CALL keyword_release(keyword)
5557 :
5558 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
5559 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
5560 28000 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
5561 28000 : CALL section_add_keyword(section, keyword)
5562 28000 : CALL keyword_release(keyword)
5563 :
5564 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
5565 : description="The maximum number of outer loops ", &
5566 28000 : usage="MAX_SCF 20", default_i_val=50)
5567 28000 : CALL section_add_keyword(section, keyword)
5568 28000 : CALL keyword_release(keyword)
5569 :
5570 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
5571 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
5572 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
5573 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
5574 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
5575 : "optimizer.", &
5576 28000 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
5577 28000 : CALL section_add_keyword(section, keyword)
5578 28000 : CALL keyword_release(keyword)
5579 :
5580 28000 : END SUBROUTINE create_outer_scf_section
5581 :
5582 : ! **************************************************************************************************
5583 : !> \brief Create the BSSE section for counterpoise correction
5584 : !> \param section the section to create
5585 : !> \author teo
5586 : ! **************************************************************************************************
5587 8392 : SUBROUTINE create_bsse_section(section)
5588 : TYPE(section_type), POINTER :: section
5589 :
5590 : TYPE(keyword_type), POINTER :: keyword
5591 : TYPE(section_type), POINTER :: subsection
5592 :
5593 8392 : CPASSERT(.NOT. ASSOCIATED(section))
5594 : CALL section_create(section, __LOCATION__, name="BSSE", &
5595 : description="This section is used to set up the BSSE calculation. "// &
5596 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
5597 : "with the GHOST keyword specified, in addition to the other required fields.", &
5598 8392 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
5599 :
5600 8392 : NULLIFY (keyword, subsection)
5601 : ! FRAGMENT SECTION
5602 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
5603 : description="Specify the atom number belonging to this fragment.", &
5604 8392 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
5605 :
5606 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
5607 : description="Specifies a list of atoms.", &
5608 : usage="LIST {integer} {integer} .. {integer}", &
5609 8392 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
5610 8392 : CALL section_add_keyword(subsection, keyword)
5611 8392 : CALL keyword_release(keyword)
5612 :
5613 8392 : CALL section_add_subsection(section, subsection)
5614 8392 : CALL section_release(subsection)
5615 :
5616 : ! CONFIGURATION SECTION
5617 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
5618 : description="Specify additional parameters for the combinatorial configurations. "// &
5619 : "Use this section to manually specify charge and multiplicity of the fragments "// &
5620 : "and their combinations.", &
5621 8392 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
5622 :
5623 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
5624 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
5625 : "1 specifies the respective fragment as used, 0 as unused.", &
5626 : usage="GLB_CONF {integer} {integer} .. {integer}", &
5627 8392 : n_var=-1, type_of_var=integer_t)
5628 8392 : CALL section_add_keyword(subsection, keyword)
5629 8392 : CALL keyword_release(keyword)
5630 :
5631 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
5632 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
5633 : "1 specifies the respective fragment as real, 0 as ghost.", &
5634 : usage="SUB_CONF {integer} {integer} .. {integer}", &
5635 8392 : n_var=-1, type_of_var=integer_t)
5636 8392 : CALL section_add_keyword(subsection, keyword)
5637 8392 : CALL keyword_release(keyword)
5638 :
5639 : CALL keyword_create(keyword, __LOCATION__, &
5640 : name="MULTIPLICITY", &
5641 : variants=(/"MULTIP"/), &
5642 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
5643 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
5644 : "even number and 2 (doublet) for an odd number of electrons.", &
5645 : usage="MULTIPLICITY 3", &
5646 16784 : default_i_val=0) ! this default value is just a flag to get the above
5647 8392 : CALL section_add_keyword(subsection, keyword)
5648 8392 : CALL keyword_release(keyword)
5649 :
5650 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
5651 : description="The total charge for each fragment.", &
5652 : usage="CHARGE -1", &
5653 8392 : default_i_val=0)
5654 8392 : CALL section_add_keyword(subsection, keyword)
5655 8392 : CALL keyword_release(keyword)
5656 8392 : CALL section_add_subsection(section, subsection)
5657 8392 : CALL section_release(subsection)
5658 :
5659 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
5660 : description="This section contains the energies of the fragments already"// &
5661 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
5662 8392 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
5663 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
5664 : description="The energy computed for each fragment", repeats=.TRUE., &
5665 8392 : usage="{REAL}", type_of_var=real_t)
5666 8392 : CALL section_add_keyword(subsection, keyword)
5667 8392 : CALL keyword_release(keyword)
5668 8392 : CALL section_add_subsection(section, subsection)
5669 8392 : CALL section_release(subsection)
5670 :
5671 8392 : CALL create_print_bsse_section(subsection)
5672 8392 : CALL section_add_subsection(section, subsection)
5673 8392 : CALL section_release(subsection)
5674 :
5675 8392 : END SUBROUTINE create_bsse_section
5676 :
5677 : ! **************************************************************************************************
5678 : !> \brief Create the print bsse section
5679 : !> \param section the section to create
5680 : !> \author teo
5681 : ! **************************************************************************************************
5682 8392 : SUBROUTINE create_print_bsse_section(section)
5683 : TYPE(section_type), POINTER :: section
5684 :
5685 : TYPE(section_type), POINTER :: print_key
5686 :
5687 8392 : CPASSERT(.NOT. ASSOCIATED(section))
5688 : CALL section_create(section, __LOCATION__, name="print", &
5689 : description="Section of possible print options in BSSE code.", &
5690 8392 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
5691 :
5692 8392 : NULLIFY (print_key)
5693 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
5694 : description="Controls the printing of information regarding the run.", &
5695 8392 : print_level=low_print_level, filename="__STD_OUT__")
5696 8392 : CALL section_add_subsection(section, print_key)
5697 8392 : CALL section_release(print_key)
5698 :
5699 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
5700 : description="Controls the dumping of the restart file during BSSE runs. "// &
5701 : "By default the restart is updated after each configuration calculation is "// &
5702 : "completed.", &
5703 : print_level=silent_print_level, common_iter_levels=0, &
5704 8392 : add_last=add_last_numeric, filename="")
5705 8392 : CALL section_add_subsection(section, print_key)
5706 8392 : CALL section_release(print_key)
5707 :
5708 8392 : END SUBROUTINE create_print_bsse_section
5709 :
5710 : ! **************************************************************************************************
5711 : !> \brief creates the interpolation section for the periodic QM/MM
5712 : !> \param section ...
5713 : !> \author tlaino
5714 : ! **************************************************************************************************
5715 8408 : SUBROUTINE create_gspace_interp_section(section)
5716 : TYPE(section_type), POINTER :: section
5717 :
5718 : TYPE(keyword_type), POINTER :: keyword
5719 : TYPE(section_type), POINTER :: print_key
5720 :
5721 8408 : CPASSERT(.NOT. ASSOCIATED(section))
5722 : CALL section_create(section, __LOCATION__, name="interpolator", &
5723 : description="controls the interpolation for the G-space term", &
5724 8408 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
5725 :
5726 8408 : NULLIFY (keyword, print_key)
5727 :
5728 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
5729 : description="the approximate inverse to use to get the starting point"// &
5730 : " for the linear solver of the spline3 methods", &
5731 : usage="kind spline3", &
5732 : default_i_val=precond_spl3_aint, &
5733 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
5734 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
5735 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
5736 8408 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
5737 8408 : CALL section_add_keyword(section, keyword)
5738 8408 : CALL keyword_release(keyword)
5739 :
5740 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
5741 : description="The preconditioner used"// &
5742 : " for the linear solver of the spline3 methods", &
5743 : usage="kind spline3", &
5744 : default_i_val=precond_spl3_3, &
5745 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
5746 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
5747 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
5748 8408 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
5749 8408 : CALL section_add_keyword(section, keyword)
5750 8408 : CALL keyword_release(keyword)
5751 :
5752 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
5753 : description="accuracy on the solution for spline3 the interpolators", &
5754 8408 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
5755 8408 : CALL section_add_keyword(section, keyword)
5756 8408 : CALL keyword_release(keyword)
5757 :
5758 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
5759 : description="accuracy on the residual for spline3 the interpolators", &
5760 8408 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
5761 8408 : CALL section_add_keyword(section, keyword)
5762 8408 : CALL keyword_release(keyword)
5763 :
5764 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
5765 : variants=(/'maxiter'/), &
5766 : description="the maximum number of iterations", &
5767 16816 : usage="max_iter 200", default_i_val=100)
5768 8408 : CALL section_add_keyword(section, keyword)
5769 8408 : CALL keyword_release(keyword)
5770 :
5771 8408 : NULLIFY (print_key)
5772 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
5773 : description="if convergence information about the linear solver"// &
5774 : " of the spline methods should be printed", &
5775 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
5776 : each_iter_values=(/10/), filename="__STD_OUT__", &
5777 8408 : add_last=add_last_numeric)
5778 8408 : CALL section_add_subsection(section, print_key)
5779 8408 : CALL section_release(print_key)
5780 :
5781 8408 : END SUBROUTINE create_gspace_interp_section
5782 :
5783 : ! **************************************************************************************************
5784 : !> \brief input section for optional parameters for LRIGPW
5785 : !> LRI: local resolution of identity
5786 : !> \param section the section to create
5787 : !> \author Dorothea Golze [02.2015]
5788 : ! **************************************************************************************************
5789 25208 : SUBROUTINE create_lrigpw_section(section)
5790 : TYPE(section_type), POINTER :: section
5791 :
5792 : TYPE(keyword_type), POINTER :: keyword
5793 :
5794 25208 : CPASSERT(.NOT. ASSOCIATED(section))
5795 : CALL section_create(section, __LOCATION__, name="LRIGPW", &
5796 : description="This section specifies optional parameters for LRIGPW.", &
5797 50416 : n_keywords=3, n_subsections=0, repeats=.FALSE., citations=(/Golze2017b/))
5798 :
5799 25208 : NULLIFY (keyword)
5800 :
5801 : CALL keyword_create(keyword, __LOCATION__, name="LRI_OVERLAP_MATRIX", &
5802 : description="Specifies whether to calculate the inverse or the "// &
5803 : "pseudoinverse of the overlap matrix of the auxiliary "// &
5804 : "basis set. Calculating the pseudoinverse is necessary "// &
5805 : "for very large auxiliary basis sets, but more expensive. "// &
5806 : "Using the pseudoinverse, consistent forces are not "// &
5807 : "guaranteed yet.", &
5808 : usage="LRI_OVERLAP_MATRIX INVERSE", &
5809 : enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
5810 : "AUTOSELECT"), &
5811 : enum_desc=s2a("Calculate inverse of the overlap matrix.", &
5812 : "Calculate the pseuodinverse of the overlap matrix "// &
5813 : "using singular value decomposition.", &
5814 : "Calculate the pseudoinverse of the overlap matrix "// &
5815 : "by prior diagonalization.", &
5816 : "Choose automatically for each pair whether to "// &
5817 : "calculate the inverse or pseudoinverse based on the "// &
5818 : "condition number of the overlap matrix for each pair. "// &
5819 : "Calculating the pseudoinverse is much more expensive."), &
5820 : enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
5821 : do_lri_pseudoinv_diag, do_lri_inv_auto/), &
5822 25208 : default_i_val=do_lri_inv)
5823 25208 : CALL section_add_keyword(section, keyword)
5824 25208 : CALL keyword_release(keyword)
5825 :
5826 : CALL keyword_create(keyword, __LOCATION__, name="MAX_CONDITION_NUM", &
5827 : description="If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this "// &
5828 : "keyword specifies that the pseudoinverse is calculated "// &
5829 : "only if the LOG of the condition number of the lri "// &
5830 : "overlap matrix is larger than the given value.", &
5831 25208 : usage="MAX_CONDITION_NUM 20.0", default_r_val=20.0_dp)
5832 25208 : CALL section_add_keyword(section, keyword)
5833 25208 : CALL keyword_release(keyword)
5834 :
5835 : CALL keyword_create(keyword, __LOCATION__, name="EPS_O3_INT", &
5836 : description="Threshold for ABA and ABB integrals in LRI. "// &
5837 : "This is used for screening in the KS and "// &
5838 : "force calculations (tensor contractions).", &
5839 25208 : usage="EPS_O3_INT 1.e-10", default_r_val=1.0e-14_dp)
5840 25208 : CALL section_add_keyword(section, keyword)
5841 25208 : CALL keyword_release(keyword)
5842 :
5843 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_LRI_INTEGRALS", &
5844 : description="Debug the integrals needed for LRIGPW.", &
5845 : usage="DEBUG_LRI_INTEGRALS TRUE", &
5846 25208 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5847 25208 : CALL section_add_keyword(section, keyword)
5848 25208 : CALL keyword_release(keyword)
5849 :
5850 : CALL keyword_create(keyword, __LOCATION__, name="EXACT_1C_TERMS", &
5851 : description="Don't use LRI for one center densities.", &
5852 : usage="EXACT_1C_TERMS TRUE", &
5853 25208 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5854 25208 : CALL section_add_keyword(section, keyword)
5855 25208 : CALL keyword_release(keyword)
5856 :
5857 : CALL keyword_create(keyword, __LOCATION__, name="PPL_RI", &
5858 : description="Use LRI/RI for local pseudopotential.", &
5859 : usage="PPL_RI TRUE", &
5860 25208 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5861 25208 : CALL section_add_keyword(section, keyword)
5862 25208 : CALL keyword_release(keyword)
5863 :
5864 : CALL keyword_create(keyword, __LOCATION__, name="RI_STATISTIC", &
5865 : description="Print statistical information on the RI calculation.", &
5866 : usage="RI_STATISTIC TRUE", &
5867 25208 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5868 25208 : CALL section_add_keyword(section, keyword)
5869 25208 : CALL keyword_release(keyword)
5870 :
5871 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_APPROXIMATION", &
5872 : description="Calculate distant pairs using an independent atom approximation.", &
5873 : usage="DISTANT_PAIR_APPROXIMATION TRUE", &
5874 25208 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5875 25208 : CALL section_add_keyword(section, keyword)
5876 25208 : CALL keyword_release(keyword)
5877 :
5878 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_METHOD", &
5879 : description="Method used to separate pair density for distant pairs. "// &
5880 : "Options: EW (equal weights); AW (atomic weights); SW (set weights); "// &
5881 : "LW (shell function weights)", &
5882 : usage="DISTANT_PAIR_METHOD {method}", &
5883 25208 : default_c_val="LW")
5884 25208 : CALL section_add_keyword(section, keyword)
5885 25208 : CALL keyword_release(keyword)
5886 :
5887 : CALL keyword_create(keyword, __LOCATION__, name="DISTANT_PAIR_RADII", &
5888 : description="Inner and outer radii used in distant "// &
5889 : "pair separation. Smooth interpolation between inner and outer "// &
5890 : "radius is used.", &
5891 : usage="DISTANT_PAIR_RADII r_inner {real} r_outer {real} ", &
5892 : n_var=2, default_r_vals=(/8._dp, 12._dp/), unit_str='bohr', &
5893 25208 : type_of_var=real_t)
5894 25208 : CALL section_add_keyword(section, keyword)
5895 25208 : CALL keyword_release(keyword)
5896 :
5897 : CALL keyword_create(keyword, __LOCATION__, name="SHG_LRI_INTEGRALS", &
5898 : description="Uses the SHG (solid harmonic Gaussian) integral "// &
5899 : "scheme instead of Obara-Saika", &
5900 : usage="SHG_LRI_INTEGRALS TRUE", &
5901 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., &
5902 50416 : citations=(/Golze2017a/))
5903 25208 : CALL section_add_keyword(section, keyword)
5904 25208 : CALL keyword_release(keyword)
5905 :
5906 : CALL keyword_create(keyword, __LOCATION__, name="RI_SINV", &
5907 : description="Approximation to be used for the inverse of the "// &
5908 : "RI overlap matrix. INVF, INVS: exact inverse, apply directly "// &
5909 : "for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. "// &
5910 : "NONE: no approximation used with CG solver.", &
5911 25208 : usage="RI_SINV NONE", default_c_val="INVF")
5912 25208 : CALL section_add_keyword(section, keyword)
5913 25208 : CALL keyword_release(keyword)
5914 :
5915 25208 : END SUBROUTINE create_lrigpw_section
5916 :
5917 : ! **************************************************************************************************
5918 : !> \brief input section for optimization of the auxililary basis for LRIGPW
5919 : !> \param section the section to create
5920 : !> \author Dorothea Golze [05.2014]
5921 : ! **************************************************************************************************
5922 8408 : SUBROUTINE create_optimize_lri_basis_section(section)
5923 : TYPE(section_type), POINTER :: section
5924 :
5925 : TYPE(keyword_type), POINTER :: keyword
5926 : TYPE(section_type), POINTER :: subsection
5927 :
5928 8408 : CPASSERT(.NOT. ASSOCIATED(section))
5929 : CALL section_create(section, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
5930 : description="This section specifies the parameters for optimizing "// &
5931 : "the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.", &
5932 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
5933 :
5934 8408 : NULLIFY (keyword, subsection)
5935 :
5936 : CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", &
5937 : description="Target accuracy for the objective function (RHOEND)", &
5938 8408 : usage="ACCURACY 5.0E-4", default_r_val=1.0E-5_dp)
5939 8408 : CALL section_add_keyword(section, keyword)
5940 8408 : CALL keyword_release(keyword)
5941 :
5942 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FUN", &
5943 : description="Maximum number of function evaluations", &
5944 8408 : usage="MAX_FUN 200", default_i_val=4000)
5945 8408 : CALL section_add_keyword(section, keyword)
5946 8408 : CALL keyword_release(keyword)
5947 :
5948 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
5949 : description="Initial step size for search algorithm (RHOBEG)", &
5950 8408 : usage="STEP_SIZE 1.0E-1", default_r_val=5.0E-2_dp)
5951 8408 : CALL section_add_keyword(section, keyword)
5952 8408 : CALL keyword_release(keyword)
5953 :
5954 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_WEIGHT", &
5955 : description="This keyword allows to give different weight "// &
5956 : "factors to the condition number (LOG(cond) is used).", &
5957 8408 : usage="CONDITION_WEIGHT 1.0E-4", default_r_val=1.0E-6_dp)
5958 8408 : CALL section_add_keyword(section, keyword)
5959 8408 : CALL keyword_release(keyword)
5960 :
5961 : CALL keyword_create(keyword, __LOCATION__, name="USE_CONDITION_NUMBER", &
5962 : description="Determines whether condition number should be part "// &
5963 : "of optimization or not", &
5964 : usage="USE_CONDITION_NUMBER", &
5965 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5966 8408 : CALL section_add_keyword(section, keyword)
5967 8408 : CALL keyword_release(keyword)
5968 :
5969 : CALL keyword_create(keyword, __LOCATION__, name="GEOMETRIC_SEQUENCE", &
5970 : description="Exponents are assumed to be a geometric sequence. "// &
5971 : "Only the minimal and maximal exponents of one set are optimized and "// &
5972 : "the other exponents are obtained by geometric progression.", &
5973 : usage="GEOMETRIC_SEQUENCE", &
5974 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
5975 8408 : CALL section_add_keyword(section, keyword)
5976 8408 : CALL keyword_release(keyword)
5977 :
5978 : CALL keyword_create(keyword, __LOCATION__, name="DEGREES_OF_FREEDOM", &
5979 : description="Specifies the degrees of freedom in the basis "// &
5980 : "optimization.", &
5981 : usage="DEGREES_OF_FREEDOM ALL", &
5982 : enum_c_vals=s2a("ALL", "COEFFICIENTS", "EXPONENTS"), &
5983 : enum_desc=s2a("Set all parameters in the basis to be variable.", &
5984 : "Set all coefficients in the basis set to be variable.", &
5985 : "Set all exponents in the basis to be variable."), &
5986 : enum_i_vals=(/do_lri_opt_all, do_lri_opt_coeff, do_lri_opt_exps/), &
5987 8408 : default_i_val=do_lri_opt_exps)
5988 8408 : CALL section_add_keyword(section, keyword)
5989 8408 : CALL keyword_release(keyword)
5990 :
5991 8408 : CALL create_constrain_exponents_section(subsection)
5992 8408 : CALL section_add_subsection(section, subsection)
5993 8408 : CALL section_release(subsection)
5994 :
5995 8408 : END SUBROUTINE create_optimize_lri_basis_section
5996 :
5997 : ! **************************************************************************************************
5998 : !> \brief Input for DFT embedding
5999 : !> \param section ...
6000 : !> \author Vladimir Rybkin [08.2017]
6001 : ! **************************************************************************************************
6002 8408 : SUBROUTINE create_optimize_embed(section)
6003 : TYPE(section_type), POINTER :: section
6004 :
6005 : TYPE(keyword_type), POINTER :: keyword
6006 :
6007 8408 : CPASSERT(.NOT. ASSOCIATED(section))
6008 : CALL section_create(section, __LOCATION__, name="OPT_EMBED", &
6009 : description="This section specifies optional parameters for DFT embedding potential optimization.", &
6010 8408 : n_keywords=19, n_subsections=4, repeats=.FALSE.)
6011 :
6012 8408 : NULLIFY (keyword)
6013 :
6014 : CALL keyword_create(keyword, __LOCATION__, name="REG_LAMBDA", &
6015 : description="Parameter for Yang's regularization "// &
6016 : "involving kinetic matrix.", &
6017 8408 : usage="REG_LAMBDA 0.0001", default_r_val=0.0001_dp)
6018 8408 : CALL section_add_keyword(section, keyword)
6019 8408 : CALL keyword_release(keyword)
6020 :
6021 : CALL keyword_create(keyword, __LOCATION__, name="N_ITER", &
6022 : description="Maximum number of iterations "// &
6023 : "in the optimization procedure.", &
6024 8408 : usage="N_ITER 75", default_i_val=50)
6025 8408 : CALL section_add_keyword(section, keyword)
6026 8408 : CALL keyword_release(keyword)
6027 :
6028 : CALL keyword_create(keyword, __LOCATION__, name="TRUST_RAD", &
6029 : description="Maximum number of iterations "// &
6030 : "in the optimization procedure.", &
6031 8408 : usage="TRUST_RAD 0.5", default_r_val=0.5_dp)
6032 8408 : CALL section_add_keyword(section, keyword)
6033 8408 : CALL keyword_release(keyword)
6034 :
6035 : CALL keyword_create(keyword, __LOCATION__, name="DENS_CONV_MAX", &
6036 : description="Convergence criterion for "// &
6037 : "the maximum electron density difference.", &
6038 8408 : usage="DENS_CONV_MAX 0.01", default_r_val=0.01_dp)
6039 8408 : CALL section_add_keyword(section, keyword)
6040 8408 : CALL keyword_release(keyword)
6041 :
6042 : CALL keyword_create(keyword, __LOCATION__, name="DENS_CONV_INT", &
6043 : description="Convergence criterion for "// &
6044 : "the integrated electron density difference.", &
6045 8408 : usage="DENS_CONV_INT 0.1", default_r_val=0.1_dp)
6046 8408 : CALL section_add_keyword(section, keyword)
6047 8408 : CALL keyword_release(keyword)
6048 :
6049 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_DENS_CONV_MAX", &
6050 : description="Convergence criterion for "// &
6051 : "the maximum electron density difference.", &
6052 8408 : usage="DENS_CONV_MAX 0.01", default_r_val=0.01_dp)
6053 8408 : CALL section_add_keyword(section, keyword)
6054 8408 : CALL keyword_release(keyword)
6055 :
6056 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_DENS_CONV_INT", &
6057 : description="Convergence criterion for "// &
6058 : "the integrated electron density difference.", &
6059 8408 : usage="DENS_CONV_INT 0.1", default_r_val=0.1_dp)
6060 8408 : CALL section_add_keyword(section, keyword)
6061 8408 : CALL keyword_release(keyword)
6062 :
6063 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
6064 : description="Optimize embedding potential.", &
6065 : usage="OPTIMIZER LEVEL_SHIFT", &
6066 : default_i_val=embed_steep_desc, &
6067 : enum_c_vals=s2a("STEEPEST_DESCENT", "QUASI_NEWTON", "LEVEL_SHIFT"), &
6068 : enum_desc=s2a("Steepest descent.", "Quasi-Newton.", "Level shift."), &
6069 8408 : enum_i_vals=(/embed_steep_desc, embed_quasi_newton, embed_level_shift/))
6070 8408 : CALL section_add_keyword(section, keyword)
6071 8408 : CALL keyword_release(keyword)
6072 :
6073 : CALL keyword_create(keyword, __LOCATION__, name="GRID_OPT", &
6074 : description="Optimize embedding potential on the grid. ", &
6075 : usage="GRID_OPT .TRUE.", &
6076 8408 : default_l_val=.TRUE.)
6077 8408 : CALL section_add_keyword(section, keyword)
6078 8408 : CALL keyword_release(keyword)
6079 :
6080 : CALL keyword_create(keyword, __LOCATION__, name="LEEUWEN-BAERENDS", &
6081 : description="Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang "// &
6082 : "optimizer. Use only with ADD_CONTST_POT.", &
6083 : usage="LEEUWEN-BAERENDS .TRUE.", &
6084 8408 : default_l_val=.FALSE.)
6085 8408 : CALL section_add_keyword(section, keyword)
6086 8408 : CALL keyword_release(keyword)
6087 :
6088 : CALL keyword_create(keyword, __LOCATION__, name="FAB", &
6089 : description="Finzel-Ayers-Bultinck iterative update. Generally, not reliable. ", &
6090 : usage="FAB .TRUE.", &
6091 8408 : default_l_val=.FALSE.)
6092 8408 : CALL section_add_keyword(section, keyword)
6093 8408 : CALL keyword_release(keyword)
6094 :
6095 : CALL keyword_create(keyword, __LOCATION__, name="VW_CUTOFF", &
6096 : description="Cutoff for von Weizsacker potential in "// &
6097 : "the FAB optimization procedure.", &
6098 8408 : usage="VW_CUTOFF 0.01", default_r_val=0.01_dp)
6099 8408 : CALL section_add_keyword(section, keyword)
6100 8408 : CALL keyword_release(keyword)
6101 :
6102 : CALL keyword_create(keyword, __LOCATION__, name="VW_SMOOTH_CUT_RANGE", &
6103 : description="Smooth cutoff range for von Weizsacker potential in "// &
6104 : "the FAB optimization procedure.", &
6105 8408 : usage="VW_CUTOFF 1.0", default_r_val=1.0_dp)
6106 8408 : CALL section_add_keyword(section, keyword)
6107 8408 : CALL keyword_release(keyword)
6108 :
6109 : CALL keyword_create(keyword, __LOCATION__, name="POT_GUESS", &
6110 : description="Specifies the guess of the embedding "// &
6111 : "potential. For optimization in finite basis (not grid optimization) "// &
6112 : "in is a constant part to be added to the one in finite basis. ", &
6113 : usage="DEGREES_OF_FREEDOM ALL", &
6114 : enum_c_vals=s2a("NONE", "DIFF", "Fermi_Amaldi", "RESP"), &
6115 : enum_desc=s2a("Initial guess is zero grid.", &
6116 : "Initial density difference. A euristic but working approach.", &
6117 : "Fermi-Amaldi potential. More rigorous than DIFF, although less efficient.", &
6118 : "Coulomb interaction between the subsystem using RESP charges)"// &
6119 : " on the total system."), &
6120 : enum_i_vals=(/embed_none, embed_diff, embed_fa, embed_resp/), &
6121 8408 : default_i_val=embed_none)
6122 8408 : CALL section_add_keyword(section, keyword)
6123 8408 : CALL keyword_release(keyword)
6124 :
6125 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_DISTR_WIDTH", &
6126 : description="Width of the Gaussian representing "// &
6127 : "point charges. To be used with ADD_COULOMB_POT.", &
6128 8408 : usage="CHARGE_DISTR_WIDTH 3.000", default_r_val=1.12490_dp)
6129 8408 : CALL section_add_keyword(section, keyword)
6130 8408 : CALL keyword_release(keyword)
6131 :
6132 : CALL keyword_create(keyword, __LOCATION__, name="READ_EMBED_POT", &
6133 : description="Read the embedding potential "// &
6134 : "restart vector as a guess.", &
6135 8408 : usage="READ_EMBED_POT .FALSE.", default_l_val=.FALSE.)
6136 8408 : CALL section_add_keyword(section, keyword)
6137 8408 : CALL keyword_release(keyword)
6138 :
6139 : CALL keyword_create(keyword, __LOCATION__, name="READ_EMBED_POT_CUBE", &
6140 : description="Read the embedding potential "// &
6141 : "(restart) from the cube file.", &
6142 8408 : usage="READ_EMBED_POT_CUBE .FALSE.", default_l_val=.FALSE.)
6143 8408 : CALL section_add_keyword(section, keyword)
6144 8408 : CALL keyword_release(keyword)
6145 :
6146 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_RESTART_FILE_NAME", &
6147 : description="Root of the file name where to read the embedding "// &
6148 : "potential guess.", &
6149 : usage="EMBED_RESTART_FILE_NAME <FILENAME>", &
6150 8408 : type_of_var=lchar_t)
6151 8408 : CALL section_add_keyword(section, keyword)
6152 8408 : CALL keyword_release(keyword)
6153 :
6154 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_CUBE_FILE_NAME", &
6155 : description="Root of the file name where to read the embedding "// &
6156 : "potential (guess) as a cube.", &
6157 : usage="EMBED_CUBE_FILE_NAME <FILENAME>", &
6158 8408 : type_of_var=lchar_t)
6159 8408 : CALL section_add_keyword(section, keyword)
6160 8408 : CALL keyword_release(keyword)
6161 :
6162 : CALL keyword_create(keyword, __LOCATION__, name="EMBED_SPIN_CUBE_FILE_NAME", &
6163 : description="Root of the file name where to read the spin part "// &
6164 : "of the embedding potential (guess) as a cube.", &
6165 : usage="EMBED_SPIN_CUBE_FILE_NAME <FILENAME>", &
6166 8408 : type_of_var=lchar_t)
6167 8408 : CALL section_add_keyword(section, keyword)
6168 8408 : CALL keyword_release(keyword)
6169 :
6170 8408 : CALL create_print_embed_diff(section)
6171 :
6172 8408 : CALL create_print_embed_pot_cube(section)
6173 :
6174 8408 : CALL create_print_embed_restart_vec(section)
6175 :
6176 8408 : CALL create_print_simple_grid(section)
6177 :
6178 8408 : END SUBROUTINE create_optimize_embed
6179 :
6180 : ! **************************************************************************************************
6181 : !> \brief Input for density matrix functional embedding, DMFET
6182 : !> \param section ...
6183 : !> \author Vladimir Rybkin [08.2018]
6184 : ! **************************************************************************************************
6185 8408 : SUBROUTINE create_optimize_dmfet(section)
6186 : TYPE(section_type), POINTER :: section
6187 :
6188 : TYPE(keyword_type), POINTER :: keyword
6189 :
6190 8408 : CPASSERT(.NOT. ASSOCIATED(section))
6191 : CALL section_create(section, __LOCATION__, name="OPT_DMFET", &
6192 : description="This section specifies optional parameters for DMFET matrix potential optimization.", &
6193 8408 : n_keywords=8, n_subsections=4, repeats=.FALSE.)
6194 :
6195 8408 : NULLIFY (keyword)
6196 :
6197 : CALL keyword_create(keyword, __LOCATION__, name="N_ITER", &
6198 : description="Maximum number of iterations "// &
6199 : "in the optimization procedure.", &
6200 8408 : usage="N_ITER 75", default_i_val=50)
6201 8408 : CALL section_add_keyword(section, keyword)
6202 8408 : CALL keyword_release(keyword)
6203 :
6204 : CALL keyword_create(keyword, __LOCATION__, name="TRUST_RAD", &
6205 : description="Step length "// &
6206 : "in the optimization procedure.", &
6207 8408 : usage="TRUST_RAD 0.5", default_r_val=0.5_dp)
6208 8408 : CALL section_add_keyword(section, keyword)
6209 8408 : CALL keyword_release(keyword)
6210 :
6211 : CALL keyword_create(keyword, __LOCATION__, name="DM_CONV_MAX", &
6212 : description="Convergence criterion for "// &
6213 : "the maximum element of density matrix difference.", &
6214 8408 : usage="DM_CONV_MAX 0.01", default_r_val=0.01_dp)
6215 8408 : CALL section_add_keyword(section, keyword)
6216 8408 : CALL keyword_release(keyword)
6217 :
6218 : CALL keyword_create(keyword, __LOCATION__, name="DM_CONV_INT", &
6219 : description="Convergence criterion for "// &
6220 : "the total density matrix difference.", &
6221 8408 : usage="DM_CONV_INT 0.1", default_r_val=0.1_dp)
6222 8408 : CALL section_add_keyword(section, keyword)
6223 8408 : CALL keyword_release(keyword)
6224 :
6225 : CALL keyword_create(keyword, __LOCATION__, name="BETA_DM_CONV_MAX", &
6226 : description="Convergence criterion for "// &
6227 : "the maximum element of the beta-spin density "// &
6228 : "matrix difference.", &
6229 8408 : usage="DM_CONV_MAX 0.01", default_r_val=0.01_dp)
6230 8408 : CALL section_add_keyword(section, keyword)
6231 8408 : CALL keyword_release(keyword)
6232 :
6233 : CALL keyword_create(keyword, __LOCATION__, name="BETA_DM_CONV_INT", &
6234 : description="Convergence criterion for "// &
6235 : "the total beta-spin density matrix difference.", &
6236 8408 : usage="DM_CONV_INT 0.1", default_r_val=0.1_dp)
6237 8408 : CALL section_add_keyword(section, keyword)
6238 8408 : CALL keyword_release(keyword)
6239 :
6240 : CALL keyword_create(keyword, __LOCATION__, name="READ_DMFET_POT", &
6241 : description="Read the matrix embedding potential "// &
6242 : "(restart) from the cube file.", &
6243 8408 : usage="READ_DMFET_POT .FALSE.", default_l_val=.FALSE.)
6244 8408 : CALL section_add_keyword(section, keyword)
6245 8408 : CALL keyword_release(keyword)
6246 :
6247 : CALL keyword_create(keyword, __LOCATION__, name="DMFET_RESTART_FILE_NAME", &
6248 : description="Root of the file name where to read the matrix "// &
6249 : "potential guess.", &
6250 : usage="DMFET_RESTART_FILE_NAME <FILENAME>", &
6251 8408 : type_of_var=lchar_t)
6252 8408 : CALL section_add_keyword(section, keyword)
6253 8408 : CALL keyword_release(keyword)
6254 :
6255 8408 : END SUBROUTINE create_optimize_dmfet
6256 :
6257 : ! **************************************************************************************************
6258 : !> \brief ...
6259 : !> \param section ...
6260 : ! **************************************************************************************************
6261 8408 : SUBROUTINE create_print_embed_diff(section)
6262 : TYPE(section_type), POINTER :: section
6263 :
6264 : TYPE(keyword_type), POINTER :: keyword
6265 : TYPE(section_type), POINTER :: print_key
6266 :
6267 8408 : NULLIFY (print_key, keyword)
6268 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EMBED_DENS_DIFF", &
6269 : description="Controls the printing of cube files with "// &
6270 : "embedding densisty differences", &
6271 8408 : print_level=high_print_level, add_last=add_last_numeric, filename="")
6272 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
6273 : description="The stride (X,Y,Z) used to write the cube file "// &
6274 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
6275 : " 1 number valid for all components.", &
6276 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
6277 8408 : CALL section_add_keyword(print_key, keyword)
6278 8408 : CALL keyword_release(keyword)
6279 :
6280 8408 : CALL section_add_subsection(section, print_key)
6281 8408 : CALL section_release(print_key)
6282 :
6283 8408 : END SUBROUTINE create_print_embed_diff
6284 :
6285 : ! **************************************************************************************************
6286 : !> \brief ...
6287 : !> \param section ...
6288 : ! **************************************************************************************************
6289 8408 : SUBROUTINE create_print_embed_pot_cube(section)
6290 : TYPE(section_type), POINTER :: section
6291 :
6292 : TYPE(keyword_type), POINTER :: keyword
6293 : TYPE(section_type), POINTER :: print_key
6294 :
6295 8408 : NULLIFY (print_key, keyword)
6296 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EMBED_POT_CUBE", &
6297 : description="Controls the printing of cube files with "// &
6298 : "with embedding potential", &
6299 8408 : print_level=high_print_level, add_last=add_last_numeric, filename="")
6300 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
6301 : description="The stride (X,Y,Z) used to write the cube file "// &
6302 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
6303 : " 1 number valid for all components.", &
6304 8408 : usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t)
6305 8408 : CALL section_add_keyword(print_key, keyword)
6306 8408 : CALL keyword_release(keyword)
6307 :
6308 8408 : CALL section_add_subsection(section, print_key)
6309 8408 : CALL section_release(print_key)
6310 :
6311 8408 : END SUBROUTINE create_print_embed_pot_cube
6312 :
6313 : ! **************************************************************************************************
6314 : !> \brief ...
6315 : !> \param section ...
6316 : ! **************************************************************************************************
6317 8408 : SUBROUTINE create_print_embed_restart_vec(section)
6318 : TYPE(section_type), POINTER :: section
6319 :
6320 : TYPE(section_type), POINTER :: print_key
6321 :
6322 8408 : NULLIFY (print_key)
6323 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EMBED_POT_VECTOR", &
6324 : description="Controls the printing of cube files with "// &
6325 : "with embedding potential", &
6326 8408 : print_level=silent_print_level, add_last=add_last_numeric, filename="")
6327 8408 : CALL section_add_subsection(section, print_key)
6328 8408 : CALL section_release(print_key)
6329 :
6330 8408 : END SUBROUTINE create_print_embed_restart_vec
6331 :
6332 : ! **************************************************************************************************
6333 : !> \brief ...
6334 : !> \param section ...
6335 : ! **************************************************************************************************
6336 8408 : SUBROUTINE create_print_simple_grid(section)
6337 : TYPE(section_type), POINTER :: section
6338 :
6339 : TYPE(keyword_type), POINTER :: keyword
6340 : TYPE(section_type), POINTER :: print_key
6341 :
6342 8408 : NULLIFY (print_key, keyword)
6343 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WRITE_SIMPLE_GRID", &
6344 : description="Controls the printing of simple grid "// &
6345 : "files with embedding potential: X Y Z value", &
6346 8408 : print_level=high_print_level, add_last=add_last_numeric, filename="")
6347 :
6348 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
6349 : description="The stride (X,Y,Z) used to write the cube file "// &
6350 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
6351 : " 1 number valid for all components.", &
6352 8408 : usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t)
6353 8408 : CALL section_add_keyword(print_key, keyword)
6354 8408 : CALL keyword_release(keyword)
6355 :
6356 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
6357 : description="Units of the volumetric file: Angstrom or Bohr.", &
6358 : usage="UNITS BOHR", &
6359 : default_i_val=embed_grid_bohr, &
6360 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
6361 : enum_desc=s2a("Atomic units: Bohr", "Metric units: Angstrom."), &
6362 8408 : enum_i_vals=(/embed_grid_bohr, embed_grid_angstrom/))
6363 8408 : CALL section_add_keyword(print_key, keyword)
6364 8408 : CALL keyword_release(keyword)
6365 :
6366 : CALL keyword_create(keyword, __LOCATION__, name="FOLD_COORD", &
6367 : description="Activates printing folded coordinates corresponding "// &
6368 : "to the simple grid. Used as input for external programs.", &
6369 : usage="FOLD_COORD .TRUE.", n_var=1, type_of_var=logical_t, &
6370 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
6371 8408 : CALL section_add_keyword(print_key, keyword)
6372 :
6373 8408 : CALL keyword_release(keyword)
6374 8408 : CALL section_add_subsection(section, print_key)
6375 8408 : CALL section_release(print_key)
6376 :
6377 8408 : END SUBROUTINE create_print_simple_grid
6378 :
6379 : ! **************************************************************************************************
6380 : !> \brief input section for optional parameters for RIGPW
6381 : !> \param section the section to create
6382 : !> \author JGH [06.2017]
6383 : ! **************************************************************************************************
6384 0 : SUBROUTINE create_rigpw_section(section)
6385 : TYPE(section_type), POINTER :: section
6386 :
6387 0 : CPASSERT(.NOT. ASSOCIATED(section))
6388 : CALL section_create(section, __LOCATION__, name="RIGPW", &
6389 : description="This section specifies optional parameters for RIGPW.", &
6390 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
6391 :
6392 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
6393 : ! description="Specifies whether to calculate the inverse or the "// &
6394 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
6395 : ! "basis set. Calculating the pseudoinverse is necessary "// &
6396 : ! "for very large auxiliary basis sets, but more expensive. "// &
6397 : ! "Using the pseudoinverse, consistent forces are not "// &
6398 : ! "guaranteed yet.", &
6399 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
6400 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
6401 : ! "AUTOSELECT"), &
6402 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
6403 : ! "Calculate the pseuodinverse of the overlap matrix "// &
6404 : ! "using singular value decomposition.", &
6405 : ! "Calculate the pseudoinverse of the overlap matrix "// &
6406 : ! "by prior diagonalization.", &
6407 : ! "Choose automatically for each pair whether to "// &
6408 : ! "calculate the inverse or pseudoinverse based on the "// &
6409 : ! "condition number of the overlap matrix for each pair. "// &
6410 : ! "Calculating the pseudoinverse is much more expensive."), &
6411 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
6412 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
6413 : ! default_i_val=do_lri_inv)
6414 : ! CALL section_add_keyword(section, keyword)
6415 : ! CALL keyword_release(keyword)
6416 :
6417 0 : END SUBROUTINE create_rigpw_section
6418 :
6419 : ! **************************************************************************************************
6420 : !> \brief input section for constraints for auxiliary basis set optimization
6421 : !> \param section the section to create
6422 : !> \author Dorothea Golze [11.2014]
6423 : ! **************************************************************************************************
6424 8408 : SUBROUTINE create_constrain_exponents_section(section)
6425 : TYPE(section_type), POINTER :: section
6426 :
6427 : TYPE(keyword_type), POINTER :: keyword
6428 :
6429 : CALL section_create(section, __LOCATION__, name="CONSTRAIN_EXPONENTS", &
6430 : description="specifies constraints for the exponents of the "// &
6431 : "lri auxiliary basis sets in the optimization.", &
6432 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
6433 :
6434 8408 : NULLIFY (keyword)
6435 :
6436 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
6437 : description="Defines the upper and lower boundaries as "// &
6438 : "(1+scale)*exp and (1-scale)*exp. Fermi-like constraint "// &
6439 : "function", &
6440 8408 : usage="SCALE 0.3", default_r_val=0.3_dp)
6441 8408 : CALL section_add_keyword(section, keyword)
6442 8408 : CALL keyword_release(keyword)
6443 :
6444 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_EXP", &
6445 : description="Exponent in the fermi-like constraint function. ", &
6446 8408 : usage="FERMI_EXP 2.63", default_r_val=2.63391_dp)
6447 8408 : CALL section_add_keyword(section, keyword)
6448 8408 : CALL keyword_release(keyword)
6449 :
6450 8408 : END SUBROUTINE create_constrain_exponents_section
6451 :
6452 : ! **************************************************************************************************
6453 : !> \brief creates the multigrid
6454 : !> \param section input section to create
6455 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
6456 : !> should be created
6457 : !> \author fawzi
6458 : ! **************************************************************************************************
6459 16800 : SUBROUTINE create_mgrid_section(section, create_subsections)
6460 : TYPE(section_type), POINTER :: section
6461 : LOGICAL, INTENT(in) :: create_subsections
6462 :
6463 : TYPE(keyword_type), POINTER :: keyword
6464 : TYPE(section_type), POINTER :: subsection
6465 :
6466 16800 : CPASSERT(.NOT. ASSOCIATED(section))
6467 : CALL section_create(section, __LOCATION__, name="mgrid", &
6468 : description="multigrid information", &
6469 16800 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
6470 16800 : NULLIFY (keyword)
6471 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
6472 : description="The number of multigrids to use", &
6473 16800 : usage="ngrids 1", default_i_val=4)
6474 16800 : CALL section_add_keyword(section, keyword)
6475 16800 : CALL keyword_release(keyword)
6476 :
6477 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
6478 : description="The cutoff of the finest grid level. Default value for "// &
6479 : "SE or DFTB calculation is 1.0 [Ry].", &
6480 : usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
6481 16800 : unit_str="Ry"), n_var=1, unit_str="Ry")
6482 16800 : CALL section_add_keyword(section, keyword)
6483 16800 : CALL keyword_release(keyword)
6484 :
6485 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
6486 : description="Factor used to find the cutoff of the multigrids that"// &
6487 : " where not given explicitly", &
6488 16800 : usage="progression_factor <integer>", default_r_val=3._dp)
6489 16800 : CALL section_add_keyword(section, keyword)
6490 16800 : CALL keyword_release(keyword)
6491 :
6492 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
6493 : description="If the grids should be commensurate. If true overrides "// &
6494 : "the progression factor and the cutoffs of the sub grids", &
6495 : usage="commensurate", default_l_val=.FALSE., &
6496 16800 : lone_keyword_l_val=.TRUE.)
6497 16800 : CALL section_add_keyword(section, keyword)
6498 16800 : CALL keyword_release(keyword)
6499 :
6500 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
6501 : description="If both rho and rho_gspace are needed ", &
6502 : usage="realspace", default_l_val=.FALSE., &
6503 16800 : lone_keyword_l_val=.TRUE.)
6504 16800 : CALL section_add_keyword(section, keyword)
6505 16800 : CALL keyword_release(keyword)
6506 :
6507 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
6508 : variants=(/"RELATIVE_CUTOFF"/), &
6509 : description="Determines the grid at which a Gaussian is mapped,"// &
6510 : " giving the cutoff used for a gaussian with alpha=1."// &
6511 : " A value 50+-10Ry might be required for highly accurate results,"// &
6512 : " Or for simulations with a variable cell."// &
6513 : " Versions prior to 2.3 used a default of 30Ry.", &
6514 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
6515 33600 : unit_str="Ry")
6516 16800 : CALL section_add_keyword(section, keyword)
6517 16800 : CALL keyword_release(keyword)
6518 :
6519 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
6520 : description="Activate a manual setting of the multigrids", &
6521 16800 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
6522 16800 : CALL section_add_keyword(section, keyword)
6523 16800 : CALL keyword_release(keyword)
6524 :
6525 : CALL keyword_create(keyword, __LOCATION__, &
6526 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
6527 : description="Skips load balancing on distributed multigrids. "// &
6528 : "Memory usage is O(p) so may be used "// &
6529 : "for all but the very largest runs.", &
6530 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
6531 : default_l_val=.FALSE., &
6532 16800 : lone_keyword_l_val=.TRUE.)
6533 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
6534 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
6535 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
6536 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
6537 :
6538 16800 : CALL section_add_keyword(section, keyword)
6539 16800 : CALL keyword_release(keyword)
6540 :
6541 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
6542 : variants=(/"CUTOFF_LIST"/), &
6543 : description="List of cutoff values to set up multigrids manually", &
6544 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
6545 : n_var=-1, &
6546 : type_of_var=real_t, &
6547 33600 : unit_str="Ry")
6548 16800 : CALL section_add_keyword(section, keyword)
6549 16800 : CALL keyword_release(keyword)
6550 :
6551 16800 : IF (create_subsections) THEN
6552 8408 : NULLIFY (subsection)
6553 8408 : CALL create_rsgrid_section(subsection)
6554 8408 : CALL section_add_subsection(section, subsection)
6555 8408 : CALL section_release(subsection)
6556 :
6557 8408 : NULLIFY (subsection)
6558 8408 : CALL create_interp_section(subsection)
6559 8408 : CALL section_add_subsection(section, subsection)
6560 8408 : CALL section_release(subsection)
6561 : END IF
6562 16800 : END SUBROUTINE create_mgrid_section
6563 :
6564 : ! **************************************************************************************************
6565 : !> \brief creates the interpolation section
6566 : !> \param section ...
6567 : !> \author tlaino
6568 : ! **************************************************************************************************
6569 67152 : SUBROUTINE create_interp_section(section)
6570 : TYPE(section_type), POINTER :: section
6571 :
6572 : TYPE(keyword_type), POINTER :: keyword
6573 : TYPE(section_type), POINTER :: print_key
6574 :
6575 67152 : CPASSERT(.NOT. ASSOCIATED(section))
6576 : CALL section_create(section, __LOCATION__, name="interpolator", &
6577 : description="kind of interpolation used between the multigrids", &
6578 67152 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
6579 :
6580 67152 : NULLIFY (keyword, print_key)
6581 :
6582 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
6583 : description="the interpolator to use", &
6584 : usage="kind spline3", &
6585 : default_i_val=pw_interp, &
6586 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
6587 : enum_i_vals=(/pw_interp, &
6588 67152 : spline3_nopbc_interp, spline3_pbc_interp/))
6589 67152 : CALL section_add_keyword(section, keyword)
6590 67152 : CALL keyword_release(keyword)
6591 :
6592 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
6593 : description="if a non unrolled calculation is to be performed in parallel", &
6594 : usage="safe_computation OFF", &
6595 : default_l_val=.FALSE., &
6596 67152 : lone_keyword_l_val=.TRUE.)
6597 67152 : CALL section_add_keyword(section, keyword)
6598 67152 : CALL keyword_release(keyword)
6599 :
6600 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
6601 : description="the approximate inverse to use to get the starting point"// &
6602 : " for the linear solver of the spline3 methods", &
6603 : usage="aint_precond copy", &
6604 : default_i_val=precond_spl3_aint, &
6605 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
6606 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
6607 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
6608 67152 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
6609 67152 : CALL section_add_keyword(section, keyword)
6610 67152 : CALL keyword_release(keyword)
6611 :
6612 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
6613 : description="The preconditioner used"// &
6614 : " for the linear solver of the spline3 methods", &
6615 : usage="PRECOND copy", &
6616 : default_i_val=precond_spl3_3, &
6617 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
6618 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
6619 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
6620 67152 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
6621 67152 : CALL section_add_keyword(section, keyword)
6622 67152 : CALL keyword_release(keyword)
6623 :
6624 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
6625 : description="accuracy on the solution for spline3 the interpolators", &
6626 67152 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
6627 67152 : CALL section_add_keyword(section, keyword)
6628 67152 : CALL keyword_release(keyword)
6629 :
6630 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
6631 : description="accuracy on the residual for spline3 the interpolators", &
6632 67152 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
6633 67152 : CALL section_add_keyword(section, keyword)
6634 67152 : CALL keyword_release(keyword)
6635 :
6636 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
6637 : variants=(/'maxiter'/), &
6638 : description="the maximum number of iterations", &
6639 134304 : usage="max_iter 200", default_i_val=100)
6640 67152 : CALL section_add_keyword(section, keyword)
6641 67152 : CALL keyword_release(keyword)
6642 :
6643 67152 : NULLIFY (print_key)
6644 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
6645 : description="if convergence information about the linear solver"// &
6646 : " of the spline methods should be printed", &
6647 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
6648 : each_iter_values=(/10/), filename="__STD_OUT__", &
6649 67152 : add_last=add_last_numeric)
6650 67152 : CALL section_add_subsection(section, print_key)
6651 67152 : CALL section_release(print_key)
6652 :
6653 67152 : END SUBROUTINE create_interp_section
6654 :
6655 : ! **************************************************************************************************
6656 : !> \brief creates the sic (self interaction correction) section
6657 : !> \param section ...
6658 : !> \author fawzi
6659 : ! **************************************************************************************************
6660 16816 : SUBROUTINE create_sic_section(section)
6661 : TYPE(section_type), POINTER :: section
6662 :
6663 : TYPE(keyword_type), POINTER :: keyword
6664 :
6665 16816 : CPASSERT(.NOT. ASSOCIATED(section))
6666 : CALL section_create(section, __LOCATION__, name="sic", &
6667 : description="parameters for the self interaction correction", &
6668 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
6669 67264 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
6670 :
6671 16816 : NULLIFY (keyword)
6672 :
6673 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
6674 : description="Scaling of the coulomb term in sic [experimental]", &
6675 : usage="SIC_SCALING_A 0.5", &
6676 : citations=(/VandeVondele2005b/), &
6677 33632 : default_r_val=1.0_dp)
6678 16816 : CALL section_add_keyword(section, keyword)
6679 16816 : CALL keyword_release(keyword)
6680 :
6681 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
6682 : description="Scaling of the xc term in sic [experimental]", &
6683 : usage="SIC_SCALING_B 0.5", &
6684 : citations=(/VandeVondele2005b/), &
6685 33632 : default_r_val=1.0_dp)
6686 16816 : CALL section_add_keyword(section, keyword)
6687 16816 : CALL keyword_release(keyword)
6688 :
6689 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
6690 : description="Method used to remove the self interaction", &
6691 : usage="SIC_METHOD MAURI_US", &
6692 : default_i_val=sic_none, &
6693 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
6694 : enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), &
6695 : enum_desc=s2a("Do not apply a sic correction", &
6696 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
6697 : " on the spin density / doublet unpaired orbital", &
6698 : "Employ a (scaled) Perdew-Zunger expression"// &
6699 : " on the spin density / doublet unpaired orbital", &
6700 : "The average density correction", &
6701 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
6702 67264 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
6703 16816 : CALL section_add_keyword(section, keyword)
6704 16816 : CALL keyword_release(keyword)
6705 :
6706 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
6707 : description="Type of orbitals treated with the SIC", &
6708 : usage="ORBITAL_SET ALL", &
6709 : default_i_val=sic_list_unpaired, &
6710 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
6711 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
6712 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
6713 16816 : enum_i_vals=(/sic_list_unpaired, sic_list_all/))
6714 16816 : CALL section_add_keyword(section, keyword)
6715 16816 : CALL keyword_release(keyword)
6716 :
6717 16816 : END SUBROUTINE create_sic_section
6718 :
6719 : ! **************************************************************************************************
6720 : !> \brief creates the low spin roks section
6721 : !> \param section ...
6722 : !> \author Joost VandeVondele
6723 : ! **************************************************************************************************
6724 8408 : SUBROUTINE create_low_spin_roks_section(section)
6725 : TYPE(section_type), POINTER :: section
6726 :
6727 : TYPE(keyword_type), POINTER :: keyword
6728 :
6729 8408 : CPASSERT(.NOT. ASSOCIATED(section))
6730 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
6731 : description="Specify the details of the low spin ROKS method. "// &
6732 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
6733 : " with a energy scaling factor, and a prescription of the spin state.", &
6734 8408 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
6735 :
6736 8408 : NULLIFY (keyword)
6737 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
6738 : description="The scaling factors for each term added to the total energy. "// &
6739 : "This list should contain one number for each term added to the total energy.", &
6740 : usage="ENERGY_SCALING 1.0 -1.0 ", &
6741 8408 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
6742 8408 : CALL section_add_keyword(section, keyword)
6743 8408 : CALL keyword_release(keyword)
6744 : CALL keyword_create( &
6745 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
6746 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
6747 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
6748 : usage="SPIN_CONFIGURATION 1 2", &
6749 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
6750 8408 : CALL section_add_keyword(section, keyword)
6751 8408 : CALL keyword_release(keyword)
6752 :
6753 8408 : END SUBROUTINE create_low_spin_roks_section
6754 :
6755 : ! **************************************************************************************************
6756 : !> \brief makes the orbital transformation section
6757 : !> \param section ...
6758 : !> \par History
6759 : !> 11.2004 created [Joost VandeVondele]
6760 : ! **************************************************************************************************
6761 39184 : SUBROUTINE create_ot_section(section)
6762 : TYPE(section_type), POINTER :: section
6763 :
6764 : TYPE(keyword_type), POINTER :: keyword
6765 :
6766 39184 : CPASSERT(.NOT. ASSOCIATED(section))
6767 : CALL section_create(section, __LOCATION__, name="OT", &
6768 : description="Sets the various options for the orbital transformation (OT) method. "// &
6769 : "Default settings already provide an efficient, yet robust method. "// &
6770 : "Most systems benefit from using the FULL_ALL preconditioner "// &
6771 : "combined with a small value (0.001) of ENERGY_GAP. "// &
6772 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
6773 : "**Advantages:** "// &
6774 : "It's fast, because no expensive diagonalisation is performed. "// &
6775 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
6776 : "**Disadvantages:** "// &
6777 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
6778 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
6779 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
6780 117552 : citations=(/VandeVondele2003, Weber2008/))
6781 :
6782 39184 : NULLIFY (keyword)
6783 :
6784 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
6785 : description="controls the activation of the ot method", &
6786 : usage="&OT T", &
6787 : default_l_val=.FALSE., &
6788 39184 : lone_keyword_l_val=.TRUE.)
6789 39184 : CALL section_add_keyword(section, keyword)
6790 39184 : CALL keyword_release(keyword)
6791 :
6792 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
6793 : description="Algorithm to be used for OT", &
6794 : usage="ALGORITHM STRICT", &
6795 : default_i_val=ot_algo_taylor_or_diag, &
6796 : enum_c_vals=s2a("STRICT", "IRAC"), &
6797 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
6798 : "Orbital Transformation based Iterative Refinement "// &
6799 : "of the Approximative Congruence transformation (OT/IR)."), &
6800 : enum_i_vals=(/ot_algo_taylor_or_diag, ot_algo_irac/), &
6801 156736 : citations=(/VandeVondele2003, VandeVondele2005a, Weber2008/))
6802 39184 : CALL section_add_keyword(section, keyword)
6803 39184 : CALL keyword_release(keyword)
6804 :
6805 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
6806 : description="The refinement polynomial degree (2, 3 or 4).", &
6807 : usage="IRAC_DEGREE 4", &
6808 39184 : default_i_val=4)
6809 39184 : CALL section_add_keyword(section, keyword)
6810 39184 : CALL keyword_release(keyword)
6811 :
6812 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
6813 : description="Maximum allowed refinement iteration.", &
6814 : usage="MAX_IRAC 5", &
6815 39184 : default_i_val=50)
6816 39184 : CALL section_add_keyword(section, keyword)
6817 39184 : CALL keyword_release(keyword)
6818 :
6819 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
6820 : description="The orthogonality method.", &
6821 : usage="ORTHO_IRAC POLY", &
6822 : default_i_val=ot_chol_irac, &
6823 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
6824 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
6825 39184 : enum_i_vals=(/ot_chol_irac, ot_poly_irac, ot_lwdn_irac/))
6826 39184 : CALL section_add_keyword(section, keyword)
6827 39184 : CALL keyword_release(keyword)
6828 :
6829 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
6830 : description="Sets the threshold for filtering the matrices.", &
6831 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
6832 39184 : default_r_val=0.0_dp)
6833 39184 : CALL section_add_keyword(section, keyword)
6834 39184 : CALL keyword_release(keyword)
6835 :
6836 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
6837 : description="Targeted accuracy during the refinement iteration.", &
6838 : usage="EPS_IRAC 1.0E-5", &
6839 39184 : default_r_val=1.0E-10_dp)
6840 39184 : CALL section_add_keyword(section, keyword)
6841 39184 : CALL keyword_release(keyword)
6842 :
6843 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
6844 : description="Only one extra refinement iteration is "// &
6845 : "done when the norm is below this value.", &
6846 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
6847 39184 : default_r_val=1.0E-5_dp)
6848 39184 : CALL section_add_keyword(section, keyword)
6849 39184 : CALL keyword_release(keyword)
6850 :
6851 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
6852 : description="The algorithm switches to the polynomial "// &
6853 : "refinement when the norm is below this value.", &
6854 : usage="EPS_IRAC_SWITCH 1.0E-3", &
6855 39184 : default_r_val=1.0E-2_dp)
6856 39184 : CALL section_add_keyword(section, keyword)
6857 39184 : CALL keyword_release(keyword)
6858 :
6859 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
6860 : description="On the fly localization of the molecular orbitals. "// &
6861 : "Can only be used with OT/IRAC.", &
6862 : usage="ON_THE_FLY_LOC T", &
6863 39184 : default_l_val=.FALSE.)
6864 39184 : CALL section_add_keyword(section, keyword)
6865 39184 : CALL keyword_release(keyword)
6866 :
6867 : CALL keyword_create( &
6868 : keyword, __LOCATION__, name="MINIMIZER", &
6869 : description="Minimizer to be used with the OT method", &
6870 : usage="MINIMIZER DIIS", &
6871 : default_i_val=ot_mini_cg, &
6872 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
6873 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
6874 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
6875 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
6876 : "Broyden mixing approximating the inverse Hessian"), &
6877 39184 : enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
6878 39184 : CALL section_add_keyword(section, keyword)
6879 39184 : CALL keyword_release(keyword)
6880 :
6881 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
6882 : variants=(/"SAFER_DIIS"/), &
6883 : description="Reject DIIS steps if they point away from the"// &
6884 : " minimum, do SD in that case.", &
6885 78368 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
6886 39184 : CALL section_add_keyword(section, keyword)
6887 39184 : CALL keyword_release(keyword)
6888 :
6889 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
6890 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
6891 : description="Number of history vectors to be used with DIIS or BROYDEN", &
6892 : usage="N_DIIS 4", &
6893 39184 : default_i_val=7)
6894 39184 : CALL section_add_keyword(section, keyword)
6895 39184 : CALL keyword_release(keyword)
6896 :
6897 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
6898 : description="Underrelaxation for the broyden mixer", &
6899 : usage="BROYDEN_BETA 0.9", &
6900 39184 : default_r_val=0.9_dp)
6901 39184 : CALL section_add_keyword(section, keyword)
6902 39184 : CALL keyword_release(keyword)
6903 :
6904 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
6905 : description="Backtracking parameter", &
6906 : usage="BROYDEN_GAMMA 0.5", &
6907 39184 : default_r_val=0.5_dp)
6908 39184 : CALL section_add_keyword(section, keyword)
6909 39184 : CALL keyword_release(keyword)
6910 :
6911 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
6912 : description="Curvature of energy functional.", &
6913 : usage="BROYDEN_SIGMA 0.25", &
6914 39184 : default_r_val=0.25_dp)
6915 39184 : CALL section_add_keyword(section, keyword)
6916 39184 : CALL keyword_release(keyword)
6917 :
6918 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
6919 : description="Dampening of estimated energy curvature.", &
6920 : usage="BROYDEN_ETA 0.7", &
6921 39184 : default_r_val=0.7_dp)
6922 39184 : CALL section_add_keyword(section, keyword)
6923 39184 : CALL keyword_release(keyword)
6924 :
6925 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
6926 : description="Growth limit of curvature.", &
6927 : usage="BROYDEN_OMEGA 1.1", &
6928 39184 : default_r_val=1.1_dp)
6929 39184 : CALL section_add_keyword(section, keyword)
6930 39184 : CALL keyword_release(keyword)
6931 :
6932 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
6933 : description="Reduction of curvature on bad approximation.", &
6934 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
6935 39184 : default_r_val=0.7_dp)
6936 39184 : CALL section_add_keyword(section, keyword)
6937 39184 : CALL keyword_release(keyword)
6938 :
6939 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
6940 : description="Minimum adaptive curvature.", &
6941 : usage="BROYDEN_SIGMA_MIN 0.05", &
6942 39184 : default_r_val=0.05_dp)
6943 39184 : CALL section_add_keyword(section, keyword)
6944 39184 : CALL keyword_release(keyword)
6945 :
6946 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
6947 : description="Forget history on bad approximation", &
6948 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
6949 39184 : lone_keyword_l_val=.TRUE.)
6950 39184 : CALL section_add_keyword(section, keyword)
6951 39184 : CALL keyword_release(keyword)
6952 :
6953 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
6954 : description="Enable adaptive curvature estimation", &
6955 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
6956 39184 : lone_keyword_l_val=.TRUE.)
6957 39184 : CALL section_add_keyword(section, keyword)
6958 39184 : CALL keyword_release(keyword)
6959 :
6960 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
6961 : description="Ensure positive definite update", &
6962 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
6963 39184 : lone_keyword_l_val=.TRUE.)
6964 39184 : CALL section_add_keyword(section, keyword)
6965 39184 : CALL keyword_release(keyword)
6966 :
6967 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
6968 : variants=(/"LINE_SEARCH"/), &
6969 : description="1D line search algorithm to be used with the OT minimizer,"// &
6970 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
6971 : " LINESEARCH GOLD should always find an electronic minimum."// &
6972 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
6973 : " in which successive OT CG steps do not decrease the total energy.", &
6974 : usage="LINESEARCH GOLD", &
6975 : default_i_val=ls_2pnt, &
6976 : enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), &
6977 : enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", &
6978 : "... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), &
6979 78368 : enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/))
6980 39184 : CALL section_add_keyword(section, keyword)
6981 39184 : CALL keyword_release(keyword)
6982 :
6983 : CALL keyword_create( &
6984 : keyword, __LOCATION__, name="STEPSIZE", &
6985 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
6986 : " or to improve the CG behavior in the first few steps."// &
6987 : " The optimal value depends on the quality of the preconditioner."// &
6988 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
6989 : usage="STEPSIZE 0.4", &
6990 39184 : default_r_val=-1.0_dp)
6991 39184 : CALL section_add_keyword(section, keyword)
6992 39184 : CALL keyword_release(keyword)
6993 :
6994 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
6995 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
6996 : usage="GOLD_TARGET 0.1", &
6997 39184 : default_r_val=0.01_dp)
6998 39184 : CALL section_add_keyword(section, keyword)
6999 39184 : CALL keyword_release(keyword)
7000 :
7001 : CALL keyword_create( &
7002 : keyword, __LOCATION__, name="PRECONDITIONER", &
7003 : description="Type of preconditioner to be used with all minimization schemes. "// &
7004 : "They differ in effectiveness, cost of construction, cost of application. "// &
7005 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
7006 : usage="PRECONDITIONER FULL_ALL", &
7007 : default_i_val=ot_precond_full_kinetic, &
7008 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
7009 : "NONE"), &
7010 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
7011 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
7012 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
7013 : "make_preconditioner would dominate the total computational cost.", &
7014 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
7015 : "but cheaper to construct, "// &
7016 : "might be somewhat less robust. Recommended for large systems.", &
7017 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
7018 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
7019 : "use for very large systems.", &
7020 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
7021 : "skip preconditioning"), &
7022 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
7023 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
7024 156736 : citations=(/VandeVondele2003, Weber2008, Schiffmann2015/))
7025 39184 : CALL section_add_keyword(section, keyword)
7026 39184 : CALL keyword_release(keyword)
7027 :
7028 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
7029 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
7030 : "Options on the algorithm to be used.", &
7031 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
7032 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
7033 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
7034 : "Reduce is replaced by two restore", &
7035 : "Restore uses operator multiply by inverse of the triangular matrix", &
7036 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
7037 39184 : enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
7038 39184 : CALL section_add_keyword(section, keyword)
7039 39184 : CALL keyword_release(keyword)
7040 :
7041 : CALL keyword_create( &
7042 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
7043 : description="How the preconditioner is applied to the residual.", &
7044 : usage="PRECOND_SOLVER DIRECT", &
7045 : default_i_val=ot_precond_solver_default, &
7046 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
7047 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
7048 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
7049 : "Cholesky decomposition followed by explicit inversion "// &
7050 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
7051 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
7052 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
7053 : enum_i_vals=(/ot_precond_solver_default, &
7054 : ot_precond_solver_direct, &
7055 : ot_precond_solver_inv_chol, &
7056 39184 : ot_precond_solver_update/))
7057 39184 : CALL section_add_keyword(section, keyword)
7058 39184 : CALL keyword_release(keyword)
7059 :
7060 : CALL keyword_create( &
7061 : keyword, __LOCATION__, name="ENERGY_GAP", &
7062 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
7063 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
7064 : "of the gap (can be a small number, e.g. 0.002)."// &
7065 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
7066 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
7067 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
7068 : usage="ENERGY_GAP 0.001", &
7069 39184 : default_r_val=-1.0_dp)
7070 39184 : CALL section_add_keyword(section, keyword)
7071 39184 : CALL keyword_release(keyword)
7072 :
7073 : CALL keyword_create( &
7074 : keyword, __LOCATION__, name="EPS_TAYLOR", &
7075 : variants=(/"EPSTAYLOR"/), &
7076 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
7077 : usage="EPS_TAYLOR 1.0E-15", &
7078 78368 : default_r_val=1.0E-16_dp)
7079 39184 : CALL section_add_keyword(section, keyword)
7080 39184 : CALL keyword_release(keyword)
7081 :
7082 : CALL keyword_create( &
7083 : keyword, __LOCATION__, name="MAX_TAYLOR", &
7084 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
7085 : " a slightly higher order could sometimes result in a small speedup.", &
7086 : usage="MAX_TAYLOR 5", &
7087 39184 : default_i_val=4)
7088 39184 : CALL section_add_keyword(section, keyword)
7089 39184 : CALL keyword_release(keyword)
7090 :
7091 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
7092 : description="Introduce additional variables so that rotations of the occupied"// &
7093 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
7094 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
7095 : " or fractional occupations.", &
7096 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
7097 39184 : default_l_val=.FALSE.)
7098 39184 : CALL section_add_keyword(section, keyword)
7099 39184 : CALL keyword_release(keyword)
7100 :
7101 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
7102 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
7103 : "(requires ROTATION and FD smearing to be active).", &
7104 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
7105 39184 : default_l_val=.FALSE.)
7106 39184 : CALL section_add_keyword(section, keyword)
7107 39184 : CALL keyword_release(keyword)
7108 :
7109 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
7110 : description="Preconditioner with the occupation numbers (FD smearing)", &
7111 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
7112 39184 : default_l_val=.FALSE.)
7113 39184 : CALL section_add_keyword(section, keyword)
7114 39184 : CALL keyword_release(keyword)
7115 :
7116 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
7117 : description="Add a non-diagonal energy penalty (FD smearing)", &
7118 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
7119 39184 : default_l_val=.FALSE.)
7120 39184 : CALL section_add_keyword(section, keyword)
7121 39184 : CALL keyword_release(keyword)
7122 :
7123 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
7124 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
7125 39184 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
7126 39184 : CALL section_add_keyword(section, keyword)
7127 39184 : CALL keyword_release(keyword)
7128 :
7129 39184 : END SUBROUTINE create_ot_section
7130 :
7131 : ! **************************************************************************************************
7132 : !> \brief creates the diagonalization section
7133 : !> \param section ...
7134 : !> \par History
7135 : !> 10.2008 created [JGH]
7136 : ! **************************************************************************************************
7137 19592 : SUBROUTINE create_diagonalization_section(section)
7138 : TYPE(section_type), POINTER :: section
7139 :
7140 : TYPE(keyword_type), POINTER :: keyword
7141 : TYPE(section_type), POINTER :: subsection
7142 :
7143 19592 : CPASSERT(.NOT. ASSOCIATED(section))
7144 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
7145 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
7146 19592 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
7147 :
7148 19592 : NULLIFY (keyword)
7149 :
7150 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
7151 : description="controls the activation of the diagonalization method", &
7152 : usage="&DIAGONALIZATION T", &
7153 : default_l_val=.FALSE., &
7154 19592 : lone_keyword_l_val=.TRUE.)
7155 19592 : CALL section_add_keyword(section, keyword)
7156 19592 : CALL keyword_release(keyword)
7157 :
7158 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
7159 : description="Algorithm to be used for diagonalization", &
7160 : usage="ALGORITHM STANDARD", &
7161 : default_i_val=diag_standard, &
7162 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
7163 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
7164 : "Iterative diagonalization using OT method", &
7165 : "Block Krylov-space approach to self-consistent diagonalisation", &
7166 : "Preconditioned blocked Davidson", &
7167 : "Filter matrix diagonalization"), &
7168 : enum_i_vals=(/diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
7169 19592 : diag_filter_matrix/))
7170 19592 : CALL section_add_keyword(section, keyword)
7171 19592 : CALL keyword_release(keyword)
7172 :
7173 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
7174 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
7175 : usage="JACOBI_THRESHOLD 1.0E-6", &
7176 : default_r_val=1.0E-7_dp, &
7177 39184 : citations=(/Stewart1982/))
7178 19592 : CALL section_add_keyword(section, keyword)
7179 19592 : CALL keyword_release(keyword)
7180 :
7181 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
7182 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
7183 : "method using Jacobi rotations is activated. This method is much faster than a "// &
7184 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
7185 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
7186 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
7187 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
7188 : "up calculations for large systems e.g. using a semi-empirical method.", &
7189 : usage="EPS_JACOBI 1.0E-5", &
7190 : default_r_val=0.0_dp, &
7191 39184 : citations=(/Stewart1982/))
7192 19592 : CALL section_add_keyword(section, keyword)
7193 19592 : CALL keyword_release(keyword)
7194 :
7195 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
7196 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
7197 : usage="EPS_ADAPT 0.01", &
7198 19592 : default_r_val=0._dp)
7199 19592 : CALL section_add_keyword(section, keyword)
7200 19592 : CALL keyword_release(keyword)
7201 :
7202 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
7203 : description="Maximum number of iterations in iterative diagonalization", &
7204 : usage="MAX_ITER 20", &
7205 19592 : default_i_val=2)
7206 19592 : CALL section_add_keyword(section, keyword)
7207 19592 : CALL keyword_release(keyword)
7208 :
7209 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
7210 : description="Required accuracy in iterative diagonalization", &
7211 : usage="EPS_ITER 1.e-8", &
7212 19592 : default_r_val=1.e-8_dp)
7213 19592 : CALL section_add_keyword(section, keyword)
7214 19592 : CALL keyword_release(keyword)
7215 :
7216 19592 : NULLIFY (subsection)
7217 19592 : CALL create_ot_section(subsection)
7218 19592 : CALL section_add_subsection(section, subsection)
7219 19592 : CALL section_release(subsection)
7220 :
7221 19592 : NULLIFY (subsection)
7222 19592 : CALL create_krylov_section(subsection)
7223 19592 : CALL section_add_subsection(section, subsection)
7224 19592 : CALL section_release(subsection)
7225 :
7226 19592 : NULLIFY (subsection)
7227 19592 : CALL create_diag_subspace_section(subsection)
7228 19592 : CALL section_add_subsection(section, subsection)
7229 19592 : CALL section_release(subsection)
7230 :
7231 19592 : NULLIFY (subsection)
7232 19592 : CALL create_davidson_section(subsection)
7233 19592 : CALL section_add_subsection(section, subsection)
7234 19592 : CALL section_release(subsection)
7235 :
7236 19592 : NULLIFY (subsection)
7237 19592 : CALL create_filtermatrix_section(subsection)
7238 19592 : CALL section_add_subsection(section, subsection)
7239 19592 : CALL section_release(subsection)
7240 :
7241 19592 : END SUBROUTINE create_diagonalization_section
7242 :
7243 : ! **************************************************************************************************
7244 : !> \brief ...
7245 : !> \param section ...
7246 : ! **************************************************************************************************
7247 19592 : SUBROUTINE create_davidson_section(section)
7248 : TYPE(section_type), POINTER :: section
7249 :
7250 : TYPE(keyword_type), POINTER :: keyword
7251 :
7252 19592 : CPASSERT(.NOT. ASSOCIATED(section))
7253 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
7254 : description=" ", &
7255 19592 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
7256 :
7257 19592 : NULLIFY (keyword)
7258 :
7259 : CALL keyword_create( &
7260 : keyword, __LOCATION__, name="PRECONDITIONER", &
7261 : description="Type of preconditioner to be used with all minimization schemes. ", &
7262 : usage="PRECONDITIONER FULL_ALL", &
7263 : default_i_val=ot_precond_full_all, &
7264 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
7265 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
7266 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
7267 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
7268 : "skip preconditioning"), &
7269 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
7270 39184 : citations=(/VandeVondele2003/))
7271 19592 : CALL section_add_keyword(section, keyword)
7272 19592 : CALL keyword_release(keyword)
7273 :
7274 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
7275 : description="How the preconditioner is applied to the residual.", &
7276 : usage="PRECOND_SOLVER DIRECT", &
7277 : default_i_val=ot_precond_solver_default, &
7278 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
7279 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
7280 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
7281 : "Cholesky decomposition followed by explicit inversion "// &
7282 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
7283 : enum_i_vals=(/ot_precond_solver_default, &
7284 : ot_precond_solver_direct, &
7285 19592 : ot_precond_solver_inv_chol/))
7286 19592 : CALL section_add_keyword(section, keyword)
7287 19592 : CALL keyword_release(keyword)
7288 :
7289 : CALL keyword_create( &
7290 : keyword, __LOCATION__, name="ENERGY_GAP", &
7291 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
7292 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
7293 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
7294 : " will tame the preconditioner in case of poor initial guesses.", &
7295 : usage="ENERGY_GAP 0.001", &
7296 19592 : default_r_val=0.2_dp)
7297 19592 : CALL section_add_keyword(section, keyword)
7298 19592 : CALL keyword_release(keyword)
7299 :
7300 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
7301 : description="Number of SCF iterations after which a new Preconditioner is computed", &
7302 19592 : usage="NEW_PREC_EACH 10", default_i_val=20)
7303 19592 : CALL section_add_keyword(section, keyword)
7304 19592 : CALL keyword_release(keyword)
7305 :
7306 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
7307 : description="First SCF iteration at which a Preconditioner is employed", &
7308 19592 : usage="FIRST_PREC 1", default_i_val=1)
7309 19592 : CALL section_add_keyword(section, keyword)
7310 19592 : CALL keyword_release(keyword)
7311 :
7312 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
7313 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
7314 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
7315 19592 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
7316 19592 : CALL section_add_keyword(section, keyword)
7317 19592 : CALL keyword_release(keyword)
7318 :
7319 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
7320 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
7321 : usage="SPARSE_MOS", default_l_val=.TRUE., &
7322 19592 : lone_keyword_l_val=.TRUE.)
7323 19592 : CALL section_add_keyword(section, keyword)
7324 19592 : CALL keyword_release(keyword)
7325 :
7326 19592 : END SUBROUTINE create_davidson_section
7327 :
7328 : ! **************************************************************************************************
7329 : !> \brief ...
7330 : !> \param section ...
7331 : ! **************************************************************************************************
7332 19592 : SUBROUTINE create_krylov_section(section)
7333 : TYPE(section_type), POINTER :: section
7334 :
7335 : TYPE(keyword_type), POINTER :: keyword
7336 :
7337 19592 : CPASSERT(.NOT. ASSOCIATED(section))
7338 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
7339 : description=" ", &
7340 19592 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
7341 :
7342 19592 : NULLIFY (keyword)
7343 :
7344 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
7345 : description="Dimension of the Krylov space used for the Lanczos refinement", &
7346 : usage="NKRYLOV 20", &
7347 19592 : default_i_val=4)
7348 19592 : CALL section_add_keyword(section, keyword)
7349 19592 : CALL keyword_release(keyword)
7350 :
7351 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
7352 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
7353 : usage="NBLOCK 1", &
7354 19592 : default_i_val=32)
7355 19592 : CALL section_add_keyword(section, keyword)
7356 19592 : CALL keyword_release(keyword)
7357 :
7358 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
7359 : description="Convergence criterion for the MOs", &
7360 : usage="EPS_KRYLOV 0.00001", &
7361 19592 : default_r_val=0.0000001_dp)
7362 19592 : CALL section_add_keyword(section, keyword)
7363 19592 : CALL keyword_release(keyword)
7364 :
7365 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
7366 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
7367 : " Above this threshold a standard diagonalization method is used."// &
7368 : " If negative Lanczos is started at the first iteration", &
7369 : usage="EPS_STD_DIAG 0.001", &
7370 19592 : default_r_val=-1.0_dp)
7371 19592 : CALL section_add_keyword(section, keyword)
7372 19592 : CALL keyword_release(keyword)
7373 :
7374 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
7375 : description="This requires to check the convergence of MOS also when standard "// &
7376 : "diagonalization steps are performed, if the block krylov approach is active.", &
7377 : usage="CHECK_MOS_CONV T", &
7378 : default_l_val=.FALSE., &
7379 19592 : lone_keyword_l_val=.TRUE.)
7380 19592 : CALL section_add_keyword(section, keyword)
7381 19592 : CALL keyword_release(keyword)
7382 :
7383 19592 : END SUBROUTINE create_krylov_section
7384 :
7385 : ! **************************************************************************************************
7386 : !> \brief ...
7387 : !> \param section ...
7388 : ! **************************************************************************************************
7389 19592 : SUBROUTINE create_diag_subspace_section(section)
7390 : TYPE(section_type), POINTER :: section
7391 :
7392 : TYPE(keyword_type), POINTER :: keyword
7393 : TYPE(section_type), POINTER :: subsection
7394 :
7395 19592 : CPASSERT(.NOT. ASSOCIATED(section))
7396 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
7397 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
7398 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
7399 19592 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
7400 :
7401 19592 : NULLIFY (keyword, subsection)
7402 :
7403 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
7404 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
7405 : usage="&DIAG_SUB_SCF T", &
7406 : default_l_val=.FALSE., &
7407 19592 : lone_keyword_l_val=.TRUE.)
7408 19592 : CALL section_add_keyword(section, keyword)
7409 19592 : CALL keyword_release(keyword)
7410 :
7411 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
7412 : description="Maximum number of iterations for the SCF inner loop", &
7413 : usage="MAX_ITER 20", &
7414 19592 : default_i_val=2)
7415 19592 : CALL section_add_keyword(section, keyword)
7416 19592 : CALL keyword_release(keyword)
7417 :
7418 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
7419 : description="Required energy accuracy for convergence of subspace diagonalization", &
7420 : usage="EPS_ENE 1.e-8", &
7421 19592 : default_r_val=1.e-4_dp)
7422 19592 : CALL section_add_keyword(section, keyword)
7423 19592 : CALL keyword_release(keyword)
7424 :
7425 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
7426 : description="Required density matrix accuracy as compared to current SCF convergence", &
7427 : usage="EPS_ADAPT_SCF 1.e-1", &
7428 19592 : default_r_val=1._dp)
7429 19592 : CALL section_add_keyword(section, keyword)
7430 19592 : CALL keyword_release(keyword)
7431 :
7432 : CALL keyword_create( &
7433 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
7434 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
7435 : " Above this threshold only the outer diagonalization method is used."// &
7436 : " If negative the subspace rotation is started at the first iteration", &
7437 : usage="EPS_SKIP_SUB_DIAG 0.001", &
7438 19592 : default_r_val=-1.0_dp)
7439 19592 : CALL section_add_keyword(section, keyword)
7440 19592 : CALL keyword_release(keyword)
7441 :
7442 19592 : CALL create_mixing_section(subsection)
7443 19592 : CALL section_add_subsection(section, subsection)
7444 19592 : CALL section_release(subsection)
7445 19592 : END SUBROUTINE create_diag_subspace_section
7446 :
7447 : ! **************************************************************************************************
7448 : !> \brief makes the input section for core-level spectroscopy simulations
7449 : !> \param section ...
7450 : !> \par History
7451 : !> 03.2005 created [MI]
7452 : ! **************************************************************************************************
7453 8408 : SUBROUTINE create_xas_section(section)
7454 : TYPE(section_type), POINTER :: section
7455 :
7456 : TYPE(keyword_type), POINTER :: keyword
7457 : TYPE(section_type), POINTER :: print_key, subsection
7458 :
7459 8408 : CPASSERT(.NOT. ASSOCIATED(section))
7460 : CALL section_create(section, __LOCATION__, name="xas", &
7461 : description="Sets the method of choice to calculate core-level excitation spectra. "// &
7462 : "The occupied states from which we calculate the "// &
7463 : "excitation should be specified. "// &
7464 : "Localization of the orbitals may be useful.", &
7465 : n_keywords=10, n_subsections=1, repeats=.FALSE., &
7466 16816 : citations=(/Iannuzzi2007/))
7467 :
7468 8408 : NULLIFY (keyword, subsection, print_key)
7469 :
7470 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
7471 : description="controls the activation of core-level spectroscopy simulations", &
7472 : usage="&XAS T", &
7473 : default_l_val=.FALSE., &
7474 8408 : lone_keyword_l_val=.TRUE.)
7475 8408 : CALL section_add_keyword(section, keyword)
7476 8408 : CALL keyword_release(keyword)
7477 :
7478 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
7479 : variants=(/"XAS_METHOD"/), &
7480 : description="Method to be used to calculate core-level excitation spectra", &
7481 : usage="METHOD TP_HH", &
7482 : default_i_val=xas_none, &
7483 : enum_c_vals=s2a("NONE", "TP_HH", "TP_FH", "TP_VAL", "TP_XHH", "TP_XFH", "DSCF", "TP_FLEX"), &
7484 : enum_desc=s2a( &
7485 : "No core electron spectroscopy", "Transition potential half-hole", &
7486 : "Transition potential full-hole", "Hole in homo for X-ray emission only ", &
7487 : "Transition potential excited half-hole", &
7488 : "Transition potential excited full-hole ", &
7489 : "DSCF calculations to compute the first (core)excited state", &
7490 : "Transition potential with generalized core occupation and total number of electrons"), &
7491 : enum_i_vals=(/xas_none, xas_tp_hh, xas_tp_fh, xes_tp_val, xas_tp_xhh, &
7492 16816 : xas_tp_xfh, xas_dscf, xas_tp_flex/))
7493 8408 : CALL section_add_keyword(section, keyword)
7494 8408 : CALL keyword_release(keyword)
7495 :
7496 : CALL keyword_create(keyword, __LOCATION__, name="XAS_CORE", &
7497 : description="Occupation of the core state in XAS calculation by TP_FLEX.", &
7498 : usage="XAS_CORE 0.5", &
7499 8408 : default_r_val=0.5_dp)
7500 8408 : CALL section_add_keyword(section, keyword)
7501 8408 : CALL keyword_release(keyword)
7502 :
7503 : CALL keyword_create(keyword, __LOCATION__, name="XAS_TOT_EL", &
7504 : description="Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX. "// &
7505 : "If it is a negative value, the number of electrons is set to GS number of electrons "// &
7506 : "minus the amount subtracted from the core state", &
7507 : usage="XAS_TOT_EL 10", &
7508 8408 : default_r_val=-1._dp)
7509 8408 : CALL section_add_keyword(section, keyword)
7510 8408 : CALL keyword_release(keyword)
7511 :
7512 : CALL keyword_create(keyword, __LOCATION__, name="XES_CORE", &
7513 : description="Occupation of the core state in XES calculation by TP_VAL. "// &
7514 : "The HOMO is emptied by the same amount.", &
7515 : usage="XES_CORE 0.5", &
7516 8408 : default_r_val=1._dp)
7517 8408 : CALL section_add_keyword(section, keyword)
7518 8408 : CALL keyword_release(keyword)
7519 :
7520 : CALL keyword_create(keyword, __LOCATION__, name="XES_EMPTY_HOMO", &
7521 : description="Set the occupation of the HOMO in XES calculation by TP_VAL. "// &
7522 : "The HOMO can be emptied or not, if the core is still full.", &
7523 : usage="XES_EMPTY_HOMO", &
7524 : default_l_val=.FALSE., &
7525 8408 : lone_keyword_l_val=.TRUE.)
7526 8408 : CALL section_add_keyword(section, keyword)
7527 8408 : CALL keyword_release(keyword)
7528 :
7529 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
7530 : variants=(/"DIP_FORM"/), &
7531 : description="Type of integral to get the oscillator strengths "// &
7532 : "in the diipole approximation", &
7533 : usage="DIPOLE_FORM string", &
7534 : default_i_val=xas_dip_vel, &
7535 : enum_c_vals=s2a("LENGTH", "VELOCITY"), &
7536 : enum_desc=s2a("Length form ⟨ i | e r | j ⟩", &
7537 : "Velocity form ⟨ i | d/dr | j ⟩"), &
7538 16816 : enum_i_vals=(/xas_dip_len, xas_dip_vel/))
7539 8408 : CALL section_add_keyword(section, keyword)
7540 8408 : CALL keyword_release(keyword)
7541 :
7542 : ! replace the specialized keyword with standard scf section
7543 : ! scf_env is added to xas_env
7544 :
7545 8408 : NULLIFY (subsection)
7546 8408 : CALL create_scf_section(subsection)
7547 8408 : CALL section_add_subsection(section, subsection)
7548 8408 : CALL section_release(subsection)
7549 :
7550 : CALL keyword_create(keyword, __LOCATION__, name="STATE_TYPE", &
7551 : variants=(/"TYPE"/), &
7552 : description="Type of the orbitals that are excited for the xas spectra calculation", &
7553 : usage="STATE_TYPE 1S", &
7554 : default_i_val=xas_1s_type, &
7555 : enum_c_vals=s2a("1S", "2S", "2P", "3S", "3P", "3D", "4S", "4P", "4D", "4F"), &
7556 : enum_desc=s2a("1s orbitals", "2s orbitals", "2p orbitals", "3s orbitals", "3p orbitals", &
7557 : "3d orbitals", "4s orbitals", "4p orbitals", "4d orbitals", "4f orbitals"), &
7558 : enum_i_vals=(/xas_1s_type, xas_2s_type, xas_2p_type, xas_3s_type, xas_3p_type, xas_3d_type, &
7559 16816 : xas_4s_type, xas_4p_type, xas_4d_type, xas_4f_type/))
7560 8408 : CALL section_add_keyword(section, keyword)
7561 8408 : CALL keyword_release(keyword)
7562 :
7563 : CALL keyword_create(keyword, __LOCATION__, name="STATE_SEARCH", &
7564 : description="# of states where to look for the one to be excited", &
7565 : usage="STATE_SEARCH 1", &
7566 8408 : default_i_val=-1)
7567 8408 : CALL section_add_keyword(section, keyword)
7568 8408 : CALL keyword_release(keyword)
7569 :
7570 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CHANNEL", &
7571 : description="# Spin channel of the excited orbital", &
7572 : usage="SPIN_CHANNEL 1", &
7573 8408 : default_i_val=1)
7574 8408 : CALL section_add_keyword(section, keyword)
7575 8408 : CALL keyword_release(keyword)
7576 :
7577 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
7578 : variants=(/"AT_LIST"/), &
7579 : description="Indexes of the atoms to be excited. "// &
7580 : "This keyword can be repeated several times "// &
7581 : "(useful if you have to specify many indexes).", &
7582 : usage="ATOMS_LIST {integer} {integer} .. {integer} ", &
7583 16816 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
7584 8408 : CALL section_add_keyword(section, keyword)
7585 8408 : CALL keyword_release(keyword)
7586 :
7587 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP_THRESHOLD", &
7588 : description="Threshold for including more than one initial core excited state "// &
7589 : "per atom. The threshold is taken relative to the maximum overlap.", &
7590 8408 : usage="OVERLAP_THRESHOLD 8.e-1", default_r_val=1.0_dp)
7591 8408 : CALL section_add_keyword(section, keyword)
7592 8408 : CALL keyword_release(keyword)
7593 :
7594 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_LIST", &
7595 : variants=(/"ORBITAL_LIST"/), &
7596 : description="Indices of the localized orbitals to be excited. "// &
7597 : "This keyword can be repeated several times "// &
7598 : "(useful if you have to specify many indexes).", &
7599 : usage="ORBITAL_LIST {integer} {integer} .. {integer} ", &
7600 16816 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
7601 8408 : CALL section_add_keyword(section, keyword)
7602 8408 : CALL keyword_release(keyword)
7603 :
7604 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
7605 : description="Number of additional MOS added spin up only", &
7606 8408 : usage="ADDED_MOS {integer}", default_i_val=-1)
7607 8408 : CALL section_add_keyword(section, keyword)
7608 8408 : CALL keyword_release(keyword)
7609 :
7610 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_ADDED", &
7611 : description="maximum number of iteration in calculation of added orbitals", &
7612 8408 : usage="MAX_ITER_ADDED 100", default_i_val=2999)
7613 8408 : CALL section_add_keyword(section, keyword)
7614 8408 : CALL keyword_release(keyword)
7615 :
7616 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADDED", &
7617 : description="target accuracy incalculation of the added orbitals", &
7618 8408 : usage="EPS_ADDED 1.e-6", default_r_val=1.0e-5_dp)
7619 8408 : CALL section_add_keyword(section, keyword)
7620 8408 : CALL keyword_release(keyword)
7621 :
7622 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
7623 : description="Number of gto's for the expansion of the STO "// &
7624 : "of the type given by STATE_TYPE", &
7625 8408 : usage="NGAUSS {integer}", default_i_val=3)
7626 8408 : CALL section_add_keyword(section, keyword)
7627 8408 : CALL keyword_release(keyword)
7628 :
7629 : CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
7630 : description="Restart the excited state if the restart file exists", &
7631 : usage="RESTART", &
7632 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
7633 8408 : CALL section_add_keyword(section, keyword)
7634 8408 : CALL keyword_release(keyword)
7635 :
7636 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
7637 : variants=(/"RESTART_FILE_NAME"/), &
7638 : description="Root of the file names where to read the MOS from "// &
7639 : "which to restart the calculation of the core level excited states", &
7640 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
7641 16816 : type_of_var=lchar_t)
7642 8408 : CALL section_add_keyword(section, keyword)
7643 8408 : CALL keyword_release(keyword)
7644 :
7645 8408 : CALL create_localize_section(subsection)
7646 8408 : CALL section_add_subsection(section, subsection)
7647 8408 : CALL section_release(subsection)
7648 :
7649 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
7650 : description="printing of information during the core-level spectroscopy simulation", &
7651 8408 : repeats=.FALSE.)
7652 :
7653 : ! Add printing of wannier infos
7654 8408 : CALL print_wanniers(subsection)
7655 :
7656 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
7657 : description="Controls the printing of basic iteration information during the XAS SCF.", &
7658 8408 : print_level=low_print_level, filename="__STD_OUT__")
7659 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
7660 : description="If the printkey is activated switches the printing of timings"// &
7661 : " to cumulative (over the SCF).", &
7662 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
7663 8408 : CALL section_add_keyword(print_key, keyword)
7664 8408 : CALL keyword_release(keyword)
7665 8408 : CALL section_add_subsection(subsection, print_key)
7666 8408 : CALL section_release(print_key)
7667 :
7668 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
7669 : description="Controls the printing of basic iteration information in CLS", &
7670 8408 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
7671 8408 : CALL section_add_subsection(subsection, print_key)
7672 8408 : CALL section_release(print_key)
7673 :
7674 : CALL cp_print_key_section_create(print_key, __LOCATION__, "XES_SPECTRUM", &
7675 : description="Controls the dumping of the CLS output files containing the emission spectra", &
7676 8408 : print_level=low_print_level, common_iter_levels=3, filename="")
7677 8408 : CALL section_add_subsection(subsection, print_key)
7678 8408 : CALL section_release(print_key)
7679 :
7680 : CALL cp_print_key_section_create( &
7681 : print_key, __LOCATION__, "XAS_SPECTRUM", &
7682 : description="Controls the dumping of the CLS output files containing the absorption spectra", &
7683 8408 : print_level=low_print_level, common_iter_levels=3, filename="")
7684 8408 : CALL section_add_subsection(subsection, print_key)
7685 8408 : CALL section_release(print_key)
7686 :
7687 8408 : CALL create_pdos_section(print_key)
7688 8408 : CALL section_add_subsection(subsection, print_key)
7689 8408 : CALL section_release(print_key)
7690 :
7691 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
7692 : description="Controls the dumping of MO restart file during the SCF. "// &
7693 : "of a Core-Level-Spectroscopy calculation. For each new excited atom, "// &
7694 : "one different restart file is dumped. These restart files should be "// &
7695 : "employed only to restart the same type of CLS calculation, "// &
7696 : "i.e. with the same core potential.", &
7697 : print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
7698 8408 : add_last=add_last_numeric, each_iter_values=(/3/), filename="")
7699 8408 : CALL section_add_subsection(subsection, print_key)
7700 8408 : CALL section_release(print_key)
7701 :
7702 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FULL_RESTART", &
7703 : description="Controls the dumping of a standard MO restart file "// &
7704 : "where coefficients and occupation numbers are those of the TP scheme, "// &
7705 : "i.e. with emptied core state.", &
7706 : print_level=high_print_level, common_iter_levels=3, each_iter_names=s2a("XAS_SCF"), &
7707 8408 : add_last=add_last_numeric, each_iter_values=(/3/), filename="")
7708 8408 : CALL section_add_subsection(subsection, print_key)
7709 8408 : CALL section_release(print_key)
7710 :
7711 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CLS_FUNCTION_CUBES", &
7712 : description="Controls the printing of the relaxed orbitals ", &
7713 8408 : print_level=high_print_level, common_iter_levels=3, add_last=add_last_numeric, filename="")
7714 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
7715 : description="The stride (X,Y,Z) used to write the cube file "// &
7716 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
7717 : " 1 number valid for all components.", &
7718 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
7719 8408 : CALL section_add_keyword(print_key, keyword)
7720 8408 : CALL keyword_release(keyword)
7721 :
7722 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
7723 : variants=(/"CUBES_LU"/), &
7724 : description="The lower and upper index of the states to be printed as cube", &
7725 : usage="CUBES_LU_BOUNDS integer integer", &
7726 16816 : n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
7727 8408 : CALL section_add_keyword(print_key, keyword)
7728 8408 : CALL keyword_release(keyword)
7729 :
7730 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
7731 : description="Indexes of the states to be printed as cube files "// &
7732 : "This keyword can be repeated several times "// &
7733 : "(useful if you have to specify many indexes).", &
7734 : usage="CUBES_LIST 1 2", &
7735 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
7736 8408 : CALL section_add_keyword(print_key, keyword)
7737 8408 : CALL keyword_release(keyword)
7738 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
7739 : description="append the cube files when they already exist", &
7740 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
7741 8408 : CALL section_add_keyword(print_key, keyword)
7742 8408 : CALL keyword_release(keyword)
7743 :
7744 8408 : CALL section_add_subsection(subsection, print_key)
7745 8408 : CALL section_release(print_key)
7746 :
7747 8408 : CALL section_add_subsection(section, subsection)
7748 8408 : CALL section_release(subsection)
7749 :
7750 8408 : END SUBROUTINE create_xas_section
7751 :
7752 : ! **************************************************************************************************
7753 : !> \brief makes the input section for core-level spectroscopy simulations using
7754 : !> linear response TDDFT
7755 : !> \param section ...
7756 : !> \par History
7757 : !> 11.2017 created [AB]
7758 : ! **************************************************************************************************
7759 8408 : SUBROUTINE create_xas_tdp_section(section)
7760 : TYPE(section_type), POINTER :: section
7761 :
7762 : TYPE(keyword_type), POINTER :: keyword
7763 : TYPE(section_type), POINTER :: print_key, subsection, subsubsection, &
7764 : subsubsubsection
7765 :
7766 8408 : NULLIFY (keyword, print_key, subsection, subsubsection, subsubsubsection)
7767 :
7768 8408 : CPASSERT(.NOT. ASSOCIATED(section))
7769 : CALL section_create(section, __LOCATION__, name="XAS_TDP", &
7770 : description="XAS simulations using linear-response TDDFT. Excitation from "// &
7771 : "specified core orbitals are considered one at a time. In case of high "// &
7772 : "symmetry structures, donor core orbitals should be localized.", &
7773 8408 : n_keywords=19, n_subsections=4, repeats=.FALSE.)
7774 :
7775 8408 : NULLIFY (keyword, subsection, print_key)
7776 :
7777 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
7778 : description="controls the activation of XAS simulations with linear "// &
7779 : "response TDDFT.", &
7780 : usage="&TDP_XAS {logical}", &
7781 : default_l_val=.FALSE., &
7782 8408 : lone_keyword_l_val=.TRUE.)
7783 8408 : CALL section_add_keyword(section, keyword)
7784 8408 : CALL keyword_release(keyword)
7785 :
7786 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_ONLY", &
7787 : description="This keyword defines whether the full calculation should "// &
7788 : "be done or not. If set to .TRUE., only the determination "// &
7789 : "of donor MOs is conducted. This run option allows for "// &
7790 : "cheap verification of the input parameters", &
7791 : usage="CHECK_ONLY {logical}", &
7792 : default_l_val=.FALSE., &
7793 : lone_keyword_l_val=.TRUE., &
7794 8408 : repeats=.FALSE.)
7795 8408 : CALL section_add_keyword(section, keyword)
7796 8408 : CALL keyword_release(keyword)
7797 :
7798 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FROM_FILE", &
7799 : variants=s2a("RESTART_FILENAME", "RST_FILENAME", "RESTART_FILE", "RST_FILE"), &
7800 : description="By providing a RESTART file containing the linear-response "// &
7801 : "orbitals and excitations energies from a previous calculation, "// &
7802 : "all computations are skipped except for the corresponding "// &
7803 : "PDOS and/or CUBE file printing as defined in the PRINT "// &
7804 : "subsection. Basis sets and geometry need to be consistent.", &
7805 : usage="RESTART_FROM_FILE <FILENAME>", &
7806 8408 : type_of_var=char_t, n_var=-1)
7807 8408 : CALL section_add_keyword(section, keyword)
7808 8408 : CALL keyword_release(keyword)
7809 :
7810 : CALL keyword_create(keyword, __LOCATION__, name="EXCITATIONS", &
7811 : variants=(/"EXCITATION"/), &
7812 : description="Specify the type of excitation to consider. In case of a "// &
7813 : "resctricted closed-shell ground state calculation, "// &
7814 : "RCS_SINGLET or/and RCS_TRIPLET can be chosen. In case of a "// &
7815 : "open-shell ground state calculation (either UKS or ROKS), "// &
7816 : "standard spin conserving excitation (OS_SPIN_CONS) or/and "// &
7817 : "spin-flip excitation (OS_SPIN_FLIP) can be chosen.", &
7818 : usage="EXCITATIONS {string}", &
7819 : repeats=.TRUE., &
7820 : default_i_val=tddfpt_singlet, &
7821 : enum_c_vals=s2a("RCS_SINGLET", "RCS_TRIPLET", "OS_SPIN_CONS", "OS_SPIN_FLIP"), &
7822 : enum_desc=s2a("Singlet excitation on top of restricted closed-shell ground state", &
7823 : "Triplet excitation on top of restricted closed-shell ground state", &
7824 : "Spin-conserving excitations on top of open-shell ground state", &
7825 : "Spin-flip excitation on top of open-shell ground state"), &
7826 16816 : enum_i_vals=(/tddfpt_singlet, tddfpt_triplet, tddfpt_spin_cons, tddfpt_spin_flip/))
7827 8408 : CALL section_add_keyword(section, keyword)
7828 8408 : CALL keyword_release(keyword)
7829 :
7830 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_XAS", &
7831 : variants=s2a("EPS_PGF", "EPS_PGF_XAS_TDP"), &
7832 : description="The threshold used to determine the spacial extent of all "// &
7833 : "primitive Gaussian functions used for the construction "// &
7834 : "of neighbor lists in the XAS_TDP method. "// &
7835 : "By default, takes the value of QS%EPS_PGF_ORB. Useful if "// &
7836 : "the former value is tiny due to possible ground state HFX "// &
7837 : "contributions.", &
7838 : usage="EPS_PGS_XAS {real}", &
7839 8408 : type_of_var=real_t)
7840 8408 : CALL section_add_keyword(section, keyword)
7841 8408 : CALL keyword_release(keyword)
7842 :
7843 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
7844 : variants=s2a("EPS_FILTER_MATRIX"), &
7845 : description="The threshold used for sparse matrix operations", &
7846 : usage="EPS_FILTER {real}", &
7847 : type_of_var=real_t, &
7848 8408 : default_r_val=1.0E-10_dp)
7849 8408 : CALL section_add_keyword(section, keyword)
7850 8408 : CALL keyword_release(keyword)
7851 :
7852 : CALL keyword_create(keyword, __LOCATION__, name="DIPOLE_FORM", &
7853 : variants=(/"DIP_FORM"/), &
7854 : description="Type of integral to get the oscillator strengths "// &
7855 : "in the dipole approximation", &
7856 : usage="DIPOLE_FORM {string}", &
7857 : default_i_val=xas_dip_vel, &
7858 : enum_c_vals=s2a("LENGTH", "VELOCITY"), &
7859 : enum_desc=s2a("Length form ⟨ 0 | e r | n ⟩", &
7860 : "Velocity form ⟨ 0 | d/dr | n ⟩"), &
7861 16816 : enum_i_vals=(/xas_dip_len, xas_dip_vel/))
7862 8408 : CALL section_add_keyword(section, keyword)
7863 8408 : CALL keyword_release(keyword)
7864 :
7865 : CALL keyword_create(keyword, __LOCATION__, name="QUADRUPOLE", &
7866 : variants=s2a("DO_QUADRUPOLE", "DO_QUAD", "QUAD"), &
7867 : description="Compute the electric quadrupole contribution to the "// &
7868 : "oscillator strenghts (in the length representation with "// &
7869 : "the origin set on the relevant excited atom)", &
7870 : usage="QUADRUPOLE {logical}", &
7871 : default_l_val=.FALSE., &
7872 8408 : lone_keyword_l_val=.TRUE.)
7873 8408 : CALL section_add_keyword(section, keyword)
7874 8408 : CALL keyword_release(keyword)
7875 :
7876 : CALL keyword_create(keyword, __LOCATION__, name="XYZ_DIPOLE", &
7877 : variants=s2a("DIPOLE_XYZ"), &
7878 : description="Whether the detailed contributions of the dipole oscillator "// &
7879 : "strengths along the X,Y,Z directions should be printed.", &
7880 : usage="XYZ_DIPOLE {logical}", &
7881 : default_l_val=.FALSE., &
7882 8408 : lone_keyword_l_val=.TRUE.)
7883 8408 : CALL section_add_keyword(section, keyword)
7884 8408 : CALL keyword_release(keyword)
7885 :
7886 : ! the GW2X correction subsection
7887 : CALL section_create(subsection, __LOCATION__, name="GW2X", &
7888 : description="Specifications for the GW2X calculation of core "// &
7889 : "ionization potentials. Note that donor states need to be actively "// &
7890 : "localized using the LOCALIZE keyword in DONOR_STATES. N_SEARCH "// &
7891 : "should be kept to the minimum, such that only core states are localized.", &
7892 : citations=(/Shigeta2001/), &
7893 : n_keywords=8, &
7894 : n_subsections=0, &
7895 16816 : repeats=.FALSE.)
7896 :
7897 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
7898 : description="Enables the GW2X correction of the core ionization potentials", &
7899 : usage="&GW2X {logical}", &
7900 : default_l_val=.FALSE., &
7901 8408 : lone_keyword_l_val=.TRUE.)
7902 8408 : CALL section_add_keyword(subsection, keyword)
7903 8408 : CALL keyword_release(keyword)
7904 :
7905 : CALL keyword_create(keyword, __LOCATION__, name="XPS_ONLY", &
7906 : description="If set to .TRUE., only run GW2X calculations for XPS "// &
7907 : "spectroscopy and ignore all XAS calculations. It is still "// &
7908 : "required to define the DONOR_STATES and KERNEL%EXACT_EXCHANGE "// &
7909 : "subsections.", &
7910 : default_l_val=.FALSE., &
7911 8408 : lone_keyword_l_val=.TRUE.)
7912 8408 : CALL section_add_keyword(subsection, keyword)
7913 8408 : CALL keyword_release(keyword)
7914 :
7915 : CALL keyword_create(keyword, __LOCATION__, name="BATCH_SIZE", &
7916 : description="MOs batch size for batched tensor contraction. Larger "// &
7917 : "size is faster, but uses more memory. Default should be safe "// &
7918 : "in most cases.", &
7919 8408 : default_i_val=64)
7920 8408 : CALL section_add_keyword(subsection, keyword)
7921 8408 : CALL keyword_release(keyword)
7922 :
7923 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GW2X", &
7924 : description="Convergence threshold for GW2X iterations (in eV)", &
7925 8408 : default_r_val=1.E-2_dp)
7926 8408 : CALL section_add_keyword(subsection, keyword)
7927 8408 : CALL keyword_release(keyword)
7928 :
7929 : CALL keyword_create(keyword, __LOCATION__, name="C_OS", &
7930 : description="Opposite-spin scling factor. SCS => 6/5, SOS => 1.3", &
7931 8408 : default_r_val=1.0_dp)
7932 8408 : CALL section_add_keyword(subsection, keyword)
7933 8408 : CALL keyword_release(keyword)
7934 :
7935 : CALL keyword_create(keyword, __LOCATION__, name="C_SS", &
7936 : description="Same-spin scling factor. SCS => 1/3, SOS => 0.0", &
7937 8408 : default_r_val=1.0_dp)
7938 8408 : CALL section_add_keyword(subsection, keyword)
7939 8408 : CALL keyword_release(keyword)
7940 :
7941 : CALL keyword_create(keyword, __LOCATION__, name="MAX_GW2X_ITER", &
7942 : description="Maximum number of iterations for GW2X", &
7943 8408 : default_i_val=10)
7944 8408 : CALL section_add_keyword(subsection, keyword)
7945 8408 : CALL keyword_release(keyword)
7946 :
7947 : CALL keyword_create(keyword, __LOCATION__, name="PSEUDO_CANONICAL", &
7948 : variants=(/"PSEUDO_CANO"/), &
7949 : description="Whether the pseudo-canonical version of GW2X should be used "// &
7950 : "(versus only using the diagonal of the generalized Fock matrix)", &
7951 16816 : default_l_val=.TRUE.)
7952 8408 : CALL section_add_keyword(subsection, keyword)
7953 8408 : CALL keyword_release(keyword)
7954 :
7955 8408 : CALL section_add_subsection(section, subsection)
7956 8408 : CALL section_release(subsection)
7957 :
7958 : ! The donor state subsection
7959 :
7960 : CALL section_create(subsection, __LOCATION__, name="DONOR_STATES", &
7961 : description="Specifications for the donor states from which core "// &
7962 : "electrons are excited", &
7963 : n_keywords=6, &
7964 : n_subsections=0, &
7965 8408 : repeats=.FALSE.)
7966 :
7967 : CALL keyword_create(keyword, __LOCATION__, name="DEFINE_EXCITED", &
7968 : description="Whether the atoms to be excited should be defined by "// &
7969 : "a list of atom indices or by a list of atom kinds.", &
7970 : usage="DEFINE_EXCITED {string}", &
7971 : default_i_val=xas_tdp_by_index, &
7972 : enum_c_vals=s2a("BY_INDEX", "BY_KIND"), &
7973 : enum_i_vals=(/xas_tdp_by_index, xas_tdp_by_kind/), &
7974 : enum_desc=s2a("Excited atoms are defined by a list of indices", &
7975 8408 : "Excited atoms are defined by a list of atomic kinds"))
7976 8408 : CALL section_add_keyword(subsection, keyword)
7977 8408 : CALL keyword_release(keyword)
7978 :
7979 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
7980 : variants=(/"AT_LIST"/), &
7981 : description="Indices of the atoms to be excited. "// &
7982 : "Keyword only taken into account if DEFINE_EXCITED = BY_INDEX", &
7983 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
7984 16816 : n_var=-1, type_of_var=integer_t, repeats=.FALSE.)
7985 8408 : CALL section_add_keyword(subsection, keyword)
7986 8408 : CALL keyword_release(keyword)
7987 :
7988 : CALL keyword_create(keyword, __LOCATION__, name="KIND_LIST", &
7989 : description="Kind of atoms to be excited. "// &
7990 : "All atoms of the specified kinds are considered. "// &
7991 : "Keyword only taken into account if DEFINE_EXCITED = BY_KIND", &
7992 : usage="KIND_LIST {string} {string} .. {string} ", &
7993 8408 : n_var=-1, type_of_var=char_t, repeats=.FALSE.)
7994 8408 : CALL section_add_keyword(subsection, keyword)
7995 8408 : CALL keyword_release(keyword)
7996 :
7997 : CALL keyword_create(keyword, __LOCATION__, name="STATE_TYPES", &
7998 : variants=(/"TYPES"/), &
7999 : description="Types of orbitals that are excited, for each atom/kind, "// &
8000 : "in order to do LR-TDDFT driven xas spectra calculation. "// &
8001 : "This keyword MUST have the same number of entries as the relevant "// &
8002 : "KIND_LIST or ATOM_LIST. The order of the specified state types must "// &
8003 : "correspond to the order of the relevant kinds/indices. "// &
8004 : "This keyword can be repeated, useful when multiple orbital types "// &
8005 : "should be excited for specific kinds/atoms.", &
8006 : n_var=-1, default_i_val=xas_not_excited, repeats=.TRUE., &
8007 : usage="STATE_TYPES {string} {string} .. {string}", &
8008 : enum_c_vals=s2a("1S", "2S", "2P", "NE"), &
8009 : enum_desc=s2a("1s orbital", "2s orbital", "2p orbitals", "not excited"), &
8010 16816 : enum_i_vals=(/xas_1s_type, xas_2s_type, xas_2p_type, xas_not_excited/))
8011 8408 : CALL section_add_keyword(subsection, keyword)
8012 8408 : CALL keyword_release(keyword)
8013 :
8014 : CALL keyword_create(keyword, __LOCATION__, name="N_SEARCH", &
8015 : description="Number of MOs (per spin) to search to find specified donor core "// &
8016 : "orbitals, starting from the lowest in energy and upward. By default, "// &
8017 : "all HOMOs are searched. If the LOCALIZE keyword is used, "// &
8018 : "then all searched states are first localized.", &
8019 : usage="N_SEARCH {integer}", &
8020 8408 : default_i_val=-1)
8021 8408 : CALL section_add_keyword(subsection, keyword)
8022 8408 : CALL keyword_release(keyword)
8023 :
8024 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZE", &
8025 : variants=s2a("LOC", "DO_LOC"), &
8026 : description="Whether the N_SEARCH potential donor states should be "// &
8027 : "actively localized. Necessary in case of excited atoms "// &
8028 : "equivalent under symmetry or GW2X correction.", &
8029 : usage="LOCALIZE {logical}", &
8030 : default_l_val=.FALSE., &
8031 8408 : lone_keyword_l_val=.TRUE.)
8032 8408 : CALL section_add_keyword(subsection, keyword)
8033 8408 : CALL keyword_release(keyword)
8034 :
8035 8408 : CALL section_add_subsection(section, subsection)
8036 8408 : CALL section_release(subsection)
8037 : ! End of the donor states subsection
8038 :
8039 : ! The OT solver subsection
8040 : CALL section_create(subsection, __LOCATION__, name="OT_SOLVER", &
8041 : description="Specifications for the iterative OT solver. Note: only "// &
8042 : "available within the Tamm-Dancoff approximation. Recommanded if excitations "// &
8043 : "from multiple donor states take place.", &
8044 : n_keywords=4, &
8045 : n_subsections=0, &
8046 8408 : repeats=.FALSE.)
8047 :
8048 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
8049 : description="Enables the usage of the OT iterator solver", &
8050 : usage="&OT_SOLVER {logical}", &
8051 : default_l_val=.FALSE., &
8052 8408 : lone_keyword_l_val=.TRUE.)
8053 8408 : CALL section_add_keyword(subsection, keyword)
8054 8408 : CALL keyword_release(keyword)
8055 :
8056 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
8057 : description="Maximum number of iterations allowed for the OT solver", &
8058 : usage="MAX_ITER {integer}", &
8059 8408 : default_i_val=50)
8060 8408 : CALL section_add_keyword(subsection, keyword)
8061 8408 : CALL keyword_release(keyword)
8062 :
8063 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
8064 : description="Convergence threshold for the OT solver", &
8065 : usage="EPS_ITER {double}", &
8066 8408 : default_r_val=1.0E-4_dp)
8067 8408 : CALL section_add_keyword(subsection, keyword)
8068 8408 : CALL keyword_release(keyword)
8069 :
8070 : CALL keyword_create(keyword, __LOCATION__, name="MINIMIZER", &
8071 : description="Minimizer to be used with the OT solver", &
8072 : usage="MINIMIZER DIIS", &
8073 : default_i_val=ot_mini_diis, &
8074 : enum_c_vals=s2a("CG", "DIIS"), &
8075 : enum_desc=s2a("Conjugated gradient: safer", &
8076 : "Direct inversion of the iterative subspace: faster"), &
8077 8408 : enum_i_vals=(/ot_mini_cg, ot_mini_diis/))
8078 8408 : CALL section_add_keyword(subsection, keyword)
8079 8408 : CALL keyword_release(keyword)
8080 :
8081 8408 : CALL section_add_subsection(section, subsection)
8082 8408 : CALL section_release(subsection)
8083 : ! End of the OT solver subsection
8084 :
8085 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_ORBIT_COUPLING", &
8086 : variants=(/"SOC"/), &
8087 : description="Whether spin-orbit coupling should be added. "// &
8088 : "Note: only applies for spin-restricted calculations with "// &
8089 : "singlet and triplet excitations OR spin-unrestricted "// &
8090 : "calculations with both spin-conserving and spin-flip.", &
8091 : usage="SOC {logical}", &
8092 : default_l_val=.FALSE., &
8093 16816 : lone_keyword_l_val=.TRUE.)
8094 8408 : CALL section_add_keyword(section, keyword)
8095 8408 : CALL keyword_release(keyword)
8096 :
8097 : CALL keyword_create(keyword, __LOCATION__, name="TAMM_DANCOFF", &
8098 : variants=(/"TDA"/), &
8099 : description="Whether the Tamm-Dancoff approximation should be used.", &
8100 : usage="TAMM_DANCOFF {logical}", &
8101 : default_l_val=.TRUE., &
8102 16816 : lone_keyword_l_val=.TRUE.)
8103 8408 : CALL section_add_keyword(section, keyword)
8104 8408 : CALL keyword_release(keyword)
8105 :
8106 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
8107 : variants=(/"ATOMIC_GRID"/), &
8108 : description="Specification of the atomic angular and radial grids for "// &
8109 : "a given atomic kind. This keyword can/should be repeated "// &
8110 : "for each excited kind. The default grid dimensions are "// &
8111 : "those set for the GAPW ground state calculation. These "// &
8112 : "grids are used for the xc-kernel integration. "// &
8113 : "Usage: GRID < KIND > < LEBEDEV_GRID > < RADIAL_GRID >", &
8114 : usage="GRID {string} {integer} {integer}", &
8115 16816 : n_var=3, type_of_var=char_t, repeats=.TRUE.)
8116 8408 : CALL section_add_keyword(section, keyword)
8117 8408 : CALL keyword_release(keyword)
8118 :
8119 : CALL keyword_create(keyword, __LOCATION__, name="N_EXCITED", &
8120 : variants=(/"N_ROOTS"/), &
8121 : description="The number of excited states to compute per donor "// &
8122 : "molecular orbital. (e.g. if 2p excitations, "// &
8123 : "3*N_EXCITED excited states are considered). "// &
8124 : "If N_EXCITED is set to -1, all excitations are considered", &
8125 : usage="N_EXCITED {integer}", &
8126 16816 : default_i_val=-1)
8127 8408 : CALL section_add_keyword(section, keyword)
8128 8408 : CALL keyword_release(keyword)
8129 :
8130 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_RANGE", &
8131 : variants=s2a("E_RANGE"), &
8132 : description="The energy range in eV for which excitations are considered. "// &
8133 : "Only excitated states within the range of: first excitation "// &
8134 : "energy + ENERGY_RANGE are kept. If ENERGY_RANGE "// &
8135 : "and N_EXCITED are specified, the former has priority. "// &
8136 : "Negative values are ignored and N_EXCITED takes over.", &
8137 : usage="ENERGY_RANGE {real}", &
8138 8408 : default_r_val=-1.0_dp)
8139 8408 : CALL section_add_keyword(section, keyword)
8140 8408 : CALL keyword_release(keyword)
8141 :
8142 : ! The KERNEL subsection
8143 : CALL section_create(subsection, __LOCATION__, name="KERNEL", &
8144 : description="Defines how the kernel is built in terms of functionals.", &
8145 : n_keywords=1, &
8146 : n_subsections=1, &
8147 8408 : repeats=.FALSE.)
8148 :
8149 : CALL keyword_create(keyword, __LOCATION__, name="RI_REGION", &
8150 : variants=(/"RI_RADIUS"/), &
8151 : description="The region defined by a sphere of the given radius around "// &
8152 : "the excited atom defining which RI_XAS basis elements are "// &
8153 : "considered for the RI projection of the density. Each basis "// &
8154 : "element which center is in this region is taken. The density "// &
8155 : "for a given excited atom is expressed as : "// &
8156 : "sum_ijkl P_ij (ijk) S_kl^-1 xi_l, where P_ij is the density "// &
8157 : "matrix, i,j span the orbital basis and k,l the RI_XAS basis "// &
8158 : "in the region. The larger the radius, the more basis "// &
8159 : "functions to expand the density. However, it is assumed "// &
8160 : "that it is a small number and the code does not scale well "// &
8161 : "as the number of RI basis elements gets too large. "// &
8162 : "Expressed in Angstrom. If the radius is set to 0.0, only "// &
8163 : "the RI basis elements centered on the excited atom are used.", &
8164 : usage="RI_REGION {real}", &
8165 16816 : default_r_val=0.0_dp)
8166 8408 : CALL section_add_keyword(subsection, keyword)
8167 8408 : CALL keyword_release(keyword)
8168 :
8169 : ! The XC_FUNCTIONAL subsubsection
8170 8408 : CALL create_xc_fun_section(subsubsection)
8171 8408 : CALL section_add_subsection(subsection, subsubsection)
8172 8408 : CALL section_release(subsubsection)
8173 :
8174 : ! The EXACT_EXCHANGE subsubsection
8175 : CALL section_create(subsubsection, __LOCATION__, name="EXACT_EXCHANGE", &
8176 : description="Whether exact-exchange should be added to the kernel and "// &
8177 : "if so, with which fraction and operator.", &
8178 : n_keywords=7, &
8179 : n_subsections=1, &
8180 8408 : repeats=.FALSE.)
8181 :
8182 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
8183 : description="Enables the addition of exact exchange to the kernel.", &
8184 : usage="&EXACT_EXCHANGE {logical}", &
8185 : default_l_val=.FALSE., &
8186 8408 : lone_keyword_l_val=.TRUE.)
8187 8408 : CALL section_add_keyword(subsubsection, keyword)
8188 8408 : CALL keyword_release(keyword)
8189 :
8190 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
8191 : variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
8192 : description="The type of operator used for exact exchange. The standard "// &
8193 : "Coulomb operator cannot be used in periodic systems.", &
8194 : usage="OPERATOR {string}", &
8195 : repeats=.FALSE., &
8196 : default_i_val=do_potential_coulomb, &
8197 : enum_c_vals=s2a("COULOMB", "TRUNCATED", "SHORTRANGE"), &
8198 : enum_desc=s2a("Standard Coulomb operator: 1/r", &
8199 : "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
8200 : "Short range: erfc(omega*r)/r"), &
8201 : enum_i_vals=(/do_potential_coulomb, do_potential_truncated, &
8202 8408 : do_potential_short/))
8203 8408 : CALL section_add_keyword(subsubsection, keyword)
8204 8408 : CALL keyword_release(keyword)
8205 :
8206 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
8207 : variants=s2a("R_C", "RC", "RANGE"), &
8208 : description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
8209 : usage="CUTOFF_RADIUS {double}", &
8210 : default_r_val=0.0_dp, &
8211 8408 : repeats=.FALSE.)
8212 8408 : CALL section_add_keyword(subsubsection, keyword)
8213 8408 : CALL keyword_release(keyword)
8214 :
8215 : CALL keyword_create(keyword, __LOCATION__, name="T_C_G_DATA", &
8216 : description="Location of the file t_c_g.dat that contains the data for the "// &
8217 : "evaluation of the truncated gamma function ", &
8218 : usage="T_C_G_DATA {string}", &
8219 8408 : default_c_val="t_c_g.dat")
8220 8408 : CALL section_add_keyword(subsubsection, keyword)
8221 8408 : CALL keyword_release(keyword)
8222 :
8223 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
8224 : description="The range parameter for the short range operator (in 1/a0).", &
8225 : usage="OMEGA {double}", &
8226 : default_r_val=0.0_dp, &
8227 8408 : repeats=.FALSE.)
8228 8408 : CALL section_add_keyword(subsubsection, keyword)
8229 8408 : CALL keyword_release(keyword)
8230 :
8231 : CALL keyword_create(keyword, __LOCATION__, name="EPS_RANGE", &
8232 : description="The threshold to determine the effective range of the short range "// &
8233 : "operator: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
8234 : usage="EPS_RANGE = {double}", &
8235 : default_r_val=1.0E-6_dp, &
8236 8408 : repeats=.FALSE.)
8237 8408 : CALL section_add_keyword(subsubsection, keyword)
8238 8408 : CALL keyword_release(keyword)
8239 :
8240 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCREENING", &
8241 : variants=s2a("EPS_SCREEN"), &
8242 : description="A threshold to determine which primitive 3-center integrals "// &
8243 : "are kept for contraction, as the latter operation can be "// &
8244 : "expensive (especially for large basis sets ). "// &
8245 : "If |(ab|c)| < EPS_SCREENNING, it is discarded.", &
8246 : default_r_val=1.0E-8_dp, &
8247 8408 : repeats=.FALSE.)
8248 8408 : CALL section_add_keyword(subsubsection, keyword)
8249 8408 : CALL keyword_release(keyword)
8250 :
8251 : CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
8252 : variants=s2a("FRACTION"), &
8253 : description="Scaling of the exact exchange contribution.", &
8254 8408 : default_r_val=1.0_dp)
8255 8408 : CALL section_add_keyword(subsubsection, keyword)
8256 8408 : CALL keyword_release(keyword)
8257 :
8258 : !The RI metric subsection
8259 : CALL section_create(subsubsubsection, __LOCATION__, name="RI_METRIC", &
8260 : description="This subsection allows for the definition of an exchange "// &
8261 : "RI metric that is different from the main exchange potential. "// &
8262 : "By default (i.e. if this subsection is ignored), the "// &
8263 : "exchange kernel is computed in the V approximation: "// &
8264 : "(ab|ij) = (ab|P) V^-1 (Q|ij), where V = (P|Q). With a RI "// &
8265 : "metric, we have a 2 step RI involving the metric potential "// &
8266 : "for the 3-center integrals: "// &
8267 : "(ab|ij) = (ab!P) (P!Q)^-1 (Q|R) (R!S)^-1 (S!ij), where | "// &
8268 : "stands for the exchange potential and ! for the metric "// &
8269 : "potential. This allows for drastic screening of the "// &
8270 : "3-center integrals by selecting shorter range metric.", &
8271 : n_keywords=5, &
8272 : n_subsections=0, &
8273 8408 : repeats=.FALSE.)
8274 :
8275 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
8276 : description="Enables the use of a RI metric.", &
8277 : usage="&EXACT_EXCHANGE {logical}", &
8278 : default_l_val=.FALSE., &
8279 8408 : lone_keyword_l_val=.TRUE.)
8280 8408 : CALL section_add_keyword(subsubsubsection, keyword)
8281 8408 : CALL keyword_release(keyword)
8282 :
8283 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
8284 : variants=s2a("OP", "OPERATOR", "POTENTIAL"), &
8285 : description="The type of operator used for the metric.", &
8286 : usage="OPERATOR {string}", &
8287 : repeats=.FALSE., &
8288 : default_i_val=do_potential_id, &
8289 : enum_c_vals=s2a("OVERLAP", "TRUNCATED", "SHORTRANGE"), &
8290 : enum_desc=s2a("Overlap operator (=identity)", &
8291 : "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
8292 : "Short range: erfc(omega*r)/r"), &
8293 : enum_i_vals=(/do_potential_id, do_potential_truncated, &
8294 8408 : do_potential_short/))
8295 8408 : CALL section_add_keyword(subsubsubsection, keyword)
8296 8408 : CALL keyword_release(keyword)
8297 :
8298 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
8299 : variants=s2a("R_C", "RC", "RANGE"), &
8300 : description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
8301 : usage="CUTOFF_RADIUS {double}", &
8302 : default_r_val=0.0_dp, &
8303 8408 : repeats=.FALSE.)
8304 8408 : CALL section_add_keyword(subsubsubsection, keyword)
8305 8408 : CALL keyword_release(keyword)
8306 :
8307 : CALL keyword_create(keyword, __LOCATION__, name="T_C_G_DATA", &
8308 : description="Location of the file t_c_g.dat that contains the data for the "// &
8309 : "evaluation of the truncated gamma function ", &
8310 : usage="T_C_G_DATA {string}", &
8311 8408 : default_c_val="t_c_g.dat")
8312 8408 : CALL section_add_keyword(subsubsubsection, keyword)
8313 8408 : CALL keyword_release(keyword)
8314 :
8315 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
8316 : description="The range parameter for the short range operator (in 1/a0).", &
8317 : usage="OMEGA {double}", &
8318 : default_r_val=0.0_dp, &
8319 8408 : repeats=.FALSE.)
8320 8408 : CALL section_add_keyword(subsubsubsection, keyword)
8321 8408 : CALL keyword_release(keyword)
8322 :
8323 8408 : CALL section_add_subsection(subsubsection, subsubsubsection)
8324 8408 : CALL section_release(subsubsubsection)
8325 :
8326 8408 : CALL section_add_subsection(subsection, subsubsection)
8327 8408 : CALL section_release(subsubsection)
8328 :
8329 8408 : CALL section_add_subsection(section, subsection)
8330 8408 : CALL section_release(subsection)
8331 : ! End of Kernel subsection
8332 :
8333 : CALL section_create(subsection, __LOCATION__, "PRINT", "Controls the printing of information during "// &
8334 8408 : "XAS TDP calculations", repeats=.FALSE.)
8335 :
8336 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
8337 : description="Controles the dumping of the XAS TDP spectrum in output files", &
8338 8408 : print_level=low_print_level, filename="", common_iter_levels=3)
8339 8408 : CALL section_add_subsection(subsection, print_key)
8340 8408 : CALL section_release(print_key)
8341 :
8342 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="RESTART_WFN", &
8343 : description="Controles the dumping of a MO restart file for a given "// &
8344 : "excited state index. Only for K-edge RKS calculations. "// &
8345 : "Can be repeated to get multiple *.wfn files at once.", &
8346 8408 : print_level=debug_print_level, filename="", common_iter_levels=1)
8347 : CALL keyword_create(keyword, __LOCATION__, name="EXCITED_STATE_INDEX", variants=(/"INDEX"/), &
8348 : description="The index of the excited state that should be dumped", &
8349 16816 : usage="INDEX {int}", default_i_val=1, repeats=.TRUE.)
8350 8408 : CALL section_add_keyword(print_key, keyword)
8351 8408 : CALL keyword_release(keyword)
8352 :
8353 8408 : CALL section_add_subsection(subsection, print_key)
8354 8408 : CALL section_release(print_key)
8355 :
8356 8408 : CALL create_pdos_section(print_key)
8357 8408 : CALL section_add_subsection(subsection, print_key)
8358 8408 : CALL section_release(print_key)
8359 :
8360 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CUBES", &
8361 : description="Controls the printing of the linear-response orbitals "// &
8362 : "as *.cube files.", &
8363 : print_level=high_print_level, common_iter_levels=1, &
8364 8408 : add_last=add_last_numeric, filename="")
8365 :
8366 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
8367 : description="The stride (X,Y,Z) used to write the cube file "// &
8368 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
8369 : " 1 number valid for all components.", &
8370 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
8371 8408 : CALL section_add_keyword(print_key, keyword)
8372 8408 : CALL keyword_release(keyword)
8373 :
8374 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
8375 : variants=(/"CUBES_LU"/), &
8376 : description="The lower and upper index of the excited states to be printed as cube", &
8377 : usage="CUBES_LU_BOUNDS integer integer", &
8378 16816 : n_var=2, default_i_vals=(/1, 0/), type_of_var=integer_t)
8379 8408 : CALL section_add_keyword(print_key, keyword)
8380 8408 : CALL keyword_release(keyword)
8381 :
8382 : CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
8383 : description="Indexes of the excited states to be printed as cube files "// &
8384 : "This keyword can be repeated several times "// &
8385 : "(useful if you have to specify many indexes).", &
8386 : usage="CUBES_LIST 1 2", &
8387 8408 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
8388 8408 : CALL section_add_keyword(print_key, keyword)
8389 8408 : CALL keyword_release(keyword)
8390 :
8391 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
8392 : description="append the cube files when they already exist", &
8393 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8394 8408 : CALL section_add_keyword(print_key, keyword)
8395 8408 : CALL keyword_release(keyword)
8396 :
8397 8408 : CALL section_add_subsection(subsection, print_key)
8398 8408 : CALL section_release(print_key)
8399 :
8400 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
8401 : description="Controls the dumping of LR-orbitals coefficients "// &
8402 : "and corresponding excitation energies such that "// &
8403 : "the program can be restarted for PDOS or CUBE "// &
8404 : "printing without the heavy computing.", &
8405 8408 : print_level=high_print_level, filename="", common_iter_levels=3)
8406 8408 : CALL section_add_subsection(subsection, print_key)
8407 8408 : CALL section_release(print_key)
8408 :
8409 8408 : CALL section_add_subsection(section, subsection)
8410 8408 : CALL section_release(subsection)
8411 :
8412 8408 : END SUBROUTINE create_xas_tdp_section
8413 :
8414 : ! **************************************************************************************************
8415 : !> \brief Create CP2K input section for the smearing of occupation numbers
8416 : !> \param section ...
8417 : !> \date 27.08.2008
8418 : !> \author Matthias Krack (MK)
8419 : !> \version 1.0
8420 : ! **************************************************************************************************
8421 19592 : SUBROUTINE create_smear_section(section)
8422 :
8423 : TYPE(section_type), POINTER :: section
8424 :
8425 : TYPE(keyword_type), POINTER :: keyword
8426 :
8427 19592 : CPASSERT(.NOT. ASSOCIATED(section))
8428 :
8429 : CALL section_create(section, __LOCATION__, &
8430 : name="SMEAR", &
8431 : description="Define the smearing of the MO occupation numbers", &
8432 : n_keywords=6, &
8433 : n_subsections=0, &
8434 19592 : repeats=.FALSE.)
8435 :
8436 19592 : NULLIFY (keyword)
8437 :
8438 : CALL keyword_create(keyword, __LOCATION__, &
8439 : name="_SECTION_PARAMETERS_", &
8440 : description="Controls the activation of smearing", &
8441 : usage="&SMEAR ON", &
8442 : default_l_val=.FALSE., &
8443 19592 : lone_keyword_l_val=.TRUE.)
8444 19592 : CALL section_add_keyword(section, keyword)
8445 19592 : CALL keyword_release(keyword)
8446 :
8447 : CALL keyword_create(keyword, __LOCATION__, &
8448 : name="METHOD", &
8449 : description="Smearing method to be applied", &
8450 : usage="METHOD Fermi_Dirac", &
8451 : default_i_val=smear_energy_window, &
8452 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST"), &
8453 : enum_i_vals=(/smear_fermi_dirac, smear_energy_window, smear_list/), &
8454 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE", &
8455 : "Energy window defined by the keyword WINDOW_SIZE", &
8456 19592 : "Use a fixed list of occupations"))
8457 19592 : CALL section_add_keyword(section, keyword)
8458 19592 : CALL keyword_release(keyword)
8459 :
8460 : CALL keyword_create(keyword, __LOCATION__, &
8461 : name="LIST", &
8462 : description="A list of fractional occupations to use. Must match the number of states "// &
8463 : "and sum up to the correct number of electrons", &
8464 : repeats=.FALSE., &
8465 : n_var=-1, &
8466 : type_of_var=real_t, &
8467 19592 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
8468 19592 : CALL section_add_keyword(section, keyword)
8469 19592 : CALL keyword_release(keyword)
8470 :
8471 : CALL keyword_create(keyword, __LOCATION__, &
8472 : name="ELECTRONIC_TEMPERATURE", &
8473 : variants=s2a("ELEC_TEMP", "TELEC"), &
8474 : description="Electronic temperature in the case of Fermi-Dirac smearing", &
8475 : repeats=.FALSE., &
8476 : n_var=1, &
8477 : type_of_var=real_t, &
8478 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
8479 : unit_str="K", &
8480 19592 : usage="ELECTRONIC_TEMPERATURE [K] 300")
8481 19592 : CALL section_add_keyword(section, keyword)
8482 19592 : CALL keyword_release(keyword)
8483 :
8484 : CALL keyword_create(keyword, __LOCATION__, &
8485 : name="EPS_FERMI_DIRAC", &
8486 : description="Accuracy checks on occupation numbers use this as a tolerance", &
8487 : repeats=.FALSE., &
8488 : n_var=1, &
8489 : type_of_var=real_t, &
8490 : default_r_val=1.0E-10_dp, &
8491 19592 : usage="EPS_FERMI_DIRAC 1.0E-6")
8492 19592 : CALL section_add_keyword(section, keyword)
8493 19592 : CALL keyword_release(keyword)
8494 :
8495 : CALL keyword_create(keyword, __LOCATION__, &
8496 : name="WINDOW_SIZE", &
8497 : description="Size of the energy window centred at the Fermi level", &
8498 : repeats=.FALSE., &
8499 : n_var=1, &
8500 : type_of_var=real_t, &
8501 : default_r_val=0.0_dp, &
8502 : unit_str="au_e", &
8503 19592 : usage="WINDOW_SIZE [eV] 0.3")
8504 19592 : CALL section_add_keyword(section, keyword)
8505 19592 : CALL keyword_release(keyword)
8506 :
8507 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
8508 : description="Imposed difference between the numbers of electrons of spin up "// &
8509 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
8510 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
8511 : "number of spin up and spin down electrons.", &
8512 : repeats=.FALSE., &
8513 : n_var=1, &
8514 : type_of_var=real_t, &
8515 : default_r_val=-100.0_dp, &
8516 19592 : usage="FIXED_MAGNETIC_MOMENT 1.5")
8517 19592 : CALL section_add_keyword(section, keyword)
8518 19592 : CALL keyword_release(keyword)
8519 :
8520 19592 : END SUBROUTINE create_smear_section
8521 :
8522 : ! **************************************************************************************************
8523 : !> \brief ...
8524 : !> \param section ...
8525 : ! **************************************************************************************************
8526 8408 : SUBROUTINE create_rtp_section(section)
8527 : TYPE(section_type), POINTER :: section
8528 :
8529 : TYPE(keyword_type), POINTER :: keyword
8530 : TYPE(section_type), POINTER :: print_key, print_section
8531 :
8532 8408 : NULLIFY (keyword)
8533 8408 : CPASSERT(.NOT. ASSOCIATED(section))
8534 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
8535 : description="Parameters needed to set up the real time propagation"// &
8536 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
8537 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
8538 25224 : citations=(/Kunert2003, Andermatt2016/))
8539 :
8540 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
8541 : description="Maximal number of iterations for the self consistent propagator loop.", &
8542 : usage="MAX_ITER 10", &
8543 8408 : default_i_val=10)
8544 8408 : CALL section_add_keyword(section, keyword)
8545 8408 : CALL keyword_release(keyword)
8546 :
8547 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
8548 : description="Convergence criterion for the self consistent propagator loop.", &
8549 : usage="EPS_ITER 1.0E-5", &
8550 8408 : default_r_val=1.0E-7_dp)
8551 8408 : CALL section_add_keyword(section, keyword)
8552 8408 : CALL keyword_release(keyword)
8553 :
8554 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
8555 : description="Speciefies how many steps will be used for extrapolation. "// &
8556 : "One will be always used which is means X(t+dt)=X(t)", &
8557 : usage="ASPC_ORDER 3", &
8558 8408 : default_i_val=3)
8559 8408 : CALL section_add_keyword(section, keyword)
8560 8408 : CALL keyword_release(keyword)
8561 :
8562 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
8563 : description="Which method should be used to calculate the exponential"// &
8564 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
8565 : "and ARNOLDI otherwise.", &
8566 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
8567 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH"), &
8568 : enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch/), &
8569 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
8570 : " with a taylor expansion of the exponential.", &
8571 : "uses scaling and squaring together with the pade approximation", &
8572 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
8573 : "combination with Crank Nicholson or density propagation", &
8574 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
8575 8408 : " only works for density propagation"))
8576 8408 : CALL section_add_keyword(section, keyword)
8577 8408 : CALL keyword_release(keyword)
8578 :
8579 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
8580 : description="The density matrix is propagated instead of the molecular orbitals. "// &
8581 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
8582 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
8583 : usage="DENSITY_PROPAGATION .TRUE.", &
8584 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8585 8408 : CALL section_add_keyword(section, keyword)
8586 8408 : CALL keyword_release(keyword)
8587 :
8588 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
8589 : description="Speciefies how many iteration steps will be done without "// &
8590 : "a check for self consistency. Can save some time in big calculations.", &
8591 : usage="SC_CHECK_START 3", &
8592 8408 : default_i_val=0)
8593 8408 : CALL section_add_keyword(section, keyword)
8594 8408 : CALL keyword_release(keyword)
8595 :
8596 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
8597 : description="Accuracy for the taylor and pade approximation. "// &
8598 : "This is only an upper bound bound since the norm used for the guess "// &
8599 : "is an upper bound for the needed one.", &
8600 : usage="EXP_ACCURACY 1.0E-6", &
8601 8408 : default_r_val=1.0E-9_dp)
8602 8408 : CALL section_add_keyword(section, keyword)
8603 8408 : CALL keyword_release(keyword)
8604 :
8605 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
8606 : description="Which propagator should be used for the orbitals", &
8607 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
8608 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
8609 : enum_i_vals=(/do_etrs, do_cn, do_em/), &
8610 : enum_desc=s2a("enforced time reversible symmetry", &
8611 : "Crank Nicholson propagator", &
8612 8408 : "Exponential midpoint propagator"))
8613 8408 : CALL section_add_keyword(section, keyword)
8614 8408 : CALL keyword_release(keyword)
8615 :
8616 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
8617 : description="Controls the initial WFN used for propagation. "// &
8618 : "Note that some energy contributions may not be "// &
8619 : "initialized in the restart cases, for instance "// &
8620 : "electronic entropy energy in the case of smearing.", &
8621 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
8622 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
8623 : enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), &
8624 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
8625 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
8626 : " if electronic constraints or restraints are used in the previous calculation, "// &
8627 : "since these do not work in the rtp scheme.", &
8628 8408 : "use the wavefunction of a real time propagation/ehrenfest run"))
8629 8408 : CALL section_add_keyword(section, keyword)
8630 8408 : CALL keyword_release(keyword)
8631 :
8632 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
8633 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
8634 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
8635 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
8636 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
8637 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
8638 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
8639 : usage="APPLY_WFN_MIX_INIT_RESTART", &
8640 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8641 8408 : CALL section_add_keyword(section, keyword)
8642 8408 : CALL keyword_release(keyword)
8643 :
8644 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
8645 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
8646 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
8647 : usage="APPLY_DELTA_PULSE", &
8648 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8649 8408 : CALL section_add_keyword(section, keyword)
8650 8408 : CALL keyword_release(keyword)
8651 :
8652 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
8653 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
8654 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
8655 : usage="APPLY_DELTA_PULSE_MAG", &
8656 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8657 8408 : CALL section_add_keyword(section, keyword)
8658 8408 : CALL keyword_release(keyword)
8659 :
8660 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
8661 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
8662 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
8663 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
8664 : usage="VELOCITY_GAUGE T", &
8665 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8666 8408 : CALL section_add_keyword(section, keyword)
8667 8408 : CALL keyword_release(keyword)
8668 :
8669 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
8670 : description="Define gauge origin for magnetic perturbation", &
8671 : usage="GAUGE_ORIG COM", &
8672 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
8673 : enum_desc=s2a("Use Center of Mass", &
8674 : "Use Center of Atomic Charges", &
8675 : "Use User Defined Point (Keyword:REF_POINT)", &
8676 : "Use Origin of Coordinate System"), &
8677 : enum_i_vals=(/use_mom_ref_com, &
8678 : use_mom_ref_coac, &
8679 : use_mom_ref_user, &
8680 : use_mom_ref_zero/), &
8681 8408 : default_i_val=use_mom_ref_com)
8682 8408 : CALL section_add_keyword(section, keyword)
8683 8408 : CALL keyword_release(keyword)
8684 :
8685 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
8686 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
8687 : usage="GAUGE_ORIG_MANUAL x y z", &
8688 : repeats=.FALSE., &
8689 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
8690 : type_of_var=real_t, &
8691 8408 : unit_str='bohr')
8692 8408 : CALL section_add_keyword(section, keyword)
8693 8408 : CALL keyword_release(keyword)
8694 :
8695 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
8696 : description="apply gauge transformed non-local potential term"// &
8697 : " only affects VELOCITY_GAUGE=.TRUE.", &
8698 : usage="VG_COM_NL T", &
8699 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
8700 8408 : CALL section_add_keyword(section, keyword)
8701 8408 : CALL keyword_release(keyword)
8702 :
8703 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
8704 : description="Include non-local commutator for periodic delta pulse."// &
8705 : " only affects PERIODIC=.TRUE.", &
8706 : usage="COM_NL", &
8707 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
8708 8408 : CALL section_add_keyword(section, keyword)
8709 8408 : CALL keyword_release(keyword)
8710 :
8711 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
8712 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
8713 : " This corresponds to a 1st order perturbation in the length gauge."// &
8714 : " Note that this is NOT compatible with a periodic calculation!"// &
8715 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
8716 : usage="LEN_REP T", &
8717 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8718 8408 : CALL section_add_keyword(section, keyword)
8719 8408 : CALL keyword_release(keyword)
8720 :
8721 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
8722 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
8723 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
8724 : " the initial wfn with the velocity operator as perturbation."// &
8725 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
8726 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
8727 : " and not for restarts (RT_RESTART).", &
8728 : usage="PERIODIC", &
8729 8408 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
8730 8408 : CALL section_add_keyword(section, keyword)
8731 8408 : CALL keyword_release(keyword)
8732 :
8733 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
8734 : description="Direction of the applied electric field. The k vector is given as"// &
8735 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
8736 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
8737 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
8738 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), &
8739 8408 : type_of_var=integer_t)
8740 8408 : CALL section_add_keyword(section, keyword)
8741 8408 : CALL keyword_release(keyword)
8742 :
8743 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
8744 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
8745 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
8746 : " applied electric field in atomic units.", &
8747 8408 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
8748 8408 : CALL section_add_keyword(section, keyword)
8749 8408 : CALL keyword_release(keyword)
8750 :
8751 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
8752 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
8753 : " of the integrals, balanced with respect to the in core steps.", &
8754 : usage="HFX_BALANCE_IN_CORE", &
8755 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
8756 8408 : CALL section_add_keyword(section, keyword)
8757 8408 : CALL keyword_release(keyword)
8758 :
8759 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
8760 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
8761 : " step in density propagation", &
8762 8408 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
8763 8408 : CALL section_add_keyword(section, keyword)
8764 8408 : CALL keyword_release(keyword)
8765 :
8766 : CALL keyword_create( &
8767 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
8768 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
8769 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
8770 : " reduced for these calculations.", &
8771 8408 : usage="ACCURACY_REFINEMENT", default_i_val=100)
8772 8408 : CALL section_add_keyword(section, keyword)
8773 8408 : CALL keyword_release(keyword)
8774 :
8775 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
8776 : description="Threshold after which McWeeny is terminated", &
8777 : usage="MCWEENY_EPS 0.00001", &
8778 8408 : default_r_val=0.0_dp)
8779 8408 : CALL section_add_keyword(section, keyword)
8780 8408 : CALL keyword_release(keyword)
8781 :
8782 8408 : NULLIFY (print_section)
8783 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
8784 : description="Section of possible print options for an RTP runs", &
8785 8408 : repeats=.FALSE.)
8786 :
8787 8408 : NULLIFY (print_key)
8788 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
8789 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
8790 8408 : print_level=low_print_level, filename="__STD_OUT__")
8791 8408 : CALL section_add_subsection(print_section, print_key)
8792 8408 : CALL section_release(print_key)
8793 :
8794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
8795 : description="Controls the dumping of the MO restart file during rtp. "// &
8796 : "By default keeps a short history of three restarts. "// &
8797 : "See also RESTART_HISTORY. In density propagation this controls the printing of P.", &
8798 : print_level=low_print_level, common_iter_levels=3, &
8799 : each_iter_names=s2a("MD"), each_iter_values=(/20/), &
8800 8408 : add_last=add_last_numeric, filename="RESTART")
8801 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
8802 : description="Specifies the maximum number of backup copies.", &
8803 : usage="BACKUP_COPIES {int}", &
8804 8408 : default_i_val=1)
8805 8408 : CALL section_add_keyword(print_key, keyword)
8806 8408 : CALL keyword_release(keyword)
8807 8408 : CALL section_add_subsection(print_section, print_key)
8808 8408 : CALL section_release(print_key)
8809 :
8810 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
8811 : description="Dumps unique MO restart files during the run keeping all of them. "// &
8812 : "In density propagation it dumps the density matrix instead", &
8813 : print_level=low_print_level, common_iter_levels=0, &
8814 : each_iter_names=s2a("MD"), &
8815 : each_iter_values=(/500/), &
8816 8408 : filename="RESTART")
8817 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
8818 : description="Specifies the maximum number of backup copies.", &
8819 : usage="BACKUP_COPIES {int}", &
8820 8408 : default_i_val=1)
8821 8408 : CALL section_add_keyword(print_key, keyword)
8822 8408 : CALL keyword_release(keyword)
8823 8408 : CALL section_add_subsection(print_section, print_key)
8824 8408 : CALL section_release(print_key)
8825 :
8826 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
8827 : description="Print the time-dependent field applied during an EMD simulation in "// &
8828 : "atomic unit.", &
8829 : print_level=high_print_level, common_iter_levels=-1, &
8830 : each_iter_names=s2a("MD"), &
8831 : each_iter_values=(/1/), &
8832 8408 : filename="applied_field")
8833 8408 : CALL section_add_subsection(print_section, print_key)
8834 8408 : CALL section_release(print_key)
8835 :
8836 8408 : CALL create_projection_rtp_section(print_key)
8837 8408 : CALL section_add_subsection(print_section, print_key)
8838 8408 : CALL section_release(print_key)
8839 :
8840 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
8841 : description="Print the current during an EMD simulation to cube files.", &
8842 : print_level=high_print_level, common_iter_levels=0, &
8843 : each_iter_names=s2a("MD"), &
8844 : each_iter_values=(/20/), &
8845 8408 : filename="current")
8846 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
8847 : description="Specifies the maximum number of backup copies.", &
8848 : usage="BACKUP_COPIES {int}", &
8849 8408 : default_i_val=1)
8850 8408 : CALL section_add_keyword(print_key, keyword)
8851 8408 : CALL keyword_release(keyword)
8852 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
8853 : description="The stride (X,Y,Z) used to write the cube file "// &
8854 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
8855 : " 1 number valid for all components.", &
8856 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
8857 8408 : CALL section_add_keyword(print_key, keyword)
8858 8408 : CALL keyword_release(keyword)
8859 :
8860 8408 : CALL section_add_subsection(print_section, print_key)
8861 8408 : CALL section_release(print_key)
8862 :
8863 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
8864 : description="Print the energy constituents (relevant to RTP) which make up "// &
8865 : "the Total Energy", &
8866 : print_level=high_print_level, common_iter_levels=1, &
8867 : each_iter_names=s2a("MD"), &
8868 : each_iter_values=(/1/), &
8869 8408 : filename="rtp")
8870 8408 : CALL section_add_subsection(print_section, print_key)
8871 8408 : CALL section_release(print_key)
8872 :
8873 8408 : CALL section_add_subsection(section, print_section)
8874 8408 : CALL section_release(print_section)
8875 :
8876 8408 : END SUBROUTINE create_rtp_section
8877 :
8878 : ! **************************************************************************************************
8879 : !> \brief Create CP2K input section for the SCCS model
8880 : !> \param section ...
8881 : !> \par History:
8882 : !> - Creation (10.10.2013,MK)
8883 : !> \author Matthias Krack (MK)
8884 : !> \version 1.0
8885 : ! **************************************************************************************************
8886 8408 : SUBROUTINE create_sccs_section(section)
8887 :
8888 : TYPE(section_type), POINTER :: section
8889 :
8890 : TYPE(keyword_type), POINTER :: keyword
8891 : TYPE(section_type), POINTER :: subsection
8892 :
8893 8408 : CPASSERT(.NOT. ASSOCIATED(section))
8894 :
8895 : CALL section_create(section, __LOCATION__, &
8896 : name="SCCS", &
8897 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
8898 : citations=(/Fattebert2002, Andreussi2012, Yin2017/), &
8899 : n_keywords=8, &
8900 : n_subsections=2, &
8901 33632 : repeats=.FALSE.)
8902 :
8903 8408 : NULLIFY (keyword)
8904 :
8905 : CALL keyword_create(keyword, __LOCATION__, &
8906 : name="_SECTION_PARAMETERS_", &
8907 : description="Controls the activation of the SCCS section", &
8908 : usage="&SCCS ON", &
8909 : default_l_val=.FALSE., &
8910 8408 : lone_keyword_l_val=.TRUE.)
8911 8408 : CALL section_add_keyword(section, keyword)
8912 8408 : CALL keyword_release(keyword)
8913 :
8914 : CALL keyword_create(keyword, __LOCATION__, &
8915 : name="ALPHA", &
8916 : description="Solvent specific tunable parameter for the calculation of "// &
8917 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
8918 : "where $S$ is the (quantum) surface of the cavity", &
8919 : repeats=.FALSE., &
8920 : n_var=1, &
8921 : type_of_var=real_t, &
8922 : default_r_val=0.0_dp, &
8923 8408 : unit_str="mN/m")
8924 8408 : CALL section_add_keyword(section, keyword)
8925 8408 : CALL keyword_release(keyword)
8926 :
8927 : CALL keyword_create(keyword, __LOCATION__, &
8928 : name="BETA", &
8929 : description="Solvent specific tunable parameter for the calculation of "// &
8930 : "the dispersion term $G^\text{dis} = \beta V$ "// &
8931 : "where $V$ is the (quantum) volume of the cavity", &
8932 : repeats=.FALSE., &
8933 : n_var=1, &
8934 : type_of_var=real_t, &
8935 : default_r_val=0.0_dp, &
8936 8408 : unit_str="GPa")
8937 8408 : CALL section_add_keyword(section, keyword)
8938 8408 : CALL keyword_release(keyword)
8939 :
8940 : CALL keyword_create(keyword, __LOCATION__, &
8941 : name="DELTA_RHO", &
8942 : description="Numerical increment for the calculation of the (quantum) "// &
8943 : "surface of the solute cavity", &
8944 : repeats=.FALSE., &
8945 : n_var=1, &
8946 : type_of_var=real_t, &
8947 8408 : default_r_val=2.0E-5_dp)
8948 8408 : CALL section_add_keyword(section, keyword)
8949 8408 : CALL keyword_release(keyword)
8950 :
8951 : CALL keyword_create(keyword, __LOCATION__, &
8952 : name="DERIVATIVE_METHOD", &
8953 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
8954 : usage="DERIVATIVE_METHOD cd5", &
8955 : repeats=.FALSE., &
8956 : n_var=1, &
8957 : default_i_val=sccs_derivative_fft, &
8958 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
8959 : enum_i_vals=(/sccs_derivative_fft, &
8960 : sccs_derivative_cd3, &
8961 : sccs_derivative_cd5, &
8962 : sccs_derivative_cd7/), &
8963 : enum_desc=s2a("Fast Fourier transformation", &
8964 : "3-point stencil central differences", &
8965 : "5-point stencil central differences", &
8966 8408 : "7-point stencil central differences"))
8967 8408 : CALL section_add_keyword(section, keyword)
8968 8408 : CALL keyword_release(keyword)
8969 :
8970 : CALL keyword_create(keyword, __LOCATION__, &
8971 : name="RELATIVE_PERMITTIVITY", &
8972 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
8973 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
8974 : repeats=.FALSE., &
8975 : n_var=1, &
8976 : type_of_var=real_t, &
8977 : default_r_val=80.0_dp, &
8978 8408 : usage="RELATIVE_PERMITTIVITY 78.36")
8979 8408 : CALL section_add_keyword(section, keyword)
8980 8408 : CALL keyword_release(keyword)
8981 :
8982 : CALL keyword_create(keyword, __LOCATION__, &
8983 : name="EPS_SCCS", &
8984 : variants=s2a("EPS_ITER", "TAU_POL"), &
8985 : description="Tolerance for the convergence of the polarisation density, "// &
8986 : "i.e. requested accuracy for the SCCS iteration cycle", &
8987 : repeats=.FALSE., &
8988 : n_var=1, &
8989 : type_of_var=real_t, &
8990 : default_r_val=1.0E-6_dp, &
8991 8408 : usage="EPS_ITER 1.0E-7")
8992 8408 : CALL section_add_keyword(section, keyword)
8993 8408 : CALL keyword_release(keyword)
8994 :
8995 : CALL keyword_create(keyword, __LOCATION__, &
8996 : name="EPS_SCF", &
8997 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
8998 : "is converged to this threshold value", &
8999 : repeats=.FALSE., &
9000 : n_var=1, &
9001 : type_of_var=real_t, &
9002 : default_r_val=0.5_dp, &
9003 8408 : usage="EPS_SCF 1.0E-2")
9004 8408 : CALL section_add_keyword(section, keyword)
9005 8408 : CALL keyword_release(keyword)
9006 :
9007 : CALL keyword_create(keyword, __LOCATION__, &
9008 : name="GAMMA", &
9009 : variants=s2a("SURFACE_TENSION"), &
9010 : description="Surface tension of the solvent used for the calculation of "// &
9011 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
9012 : "where $S$ is the (quantum) surface of the cavity", &
9013 : repeats=.FALSE., &
9014 : n_var=1, &
9015 : type_of_var=real_t, &
9016 : default_r_val=0.0_dp, &
9017 8408 : unit_str="mN/m")
9018 8408 : CALL section_add_keyword(section, keyword)
9019 8408 : CALL keyword_release(keyword)
9020 :
9021 : CALL keyword_create(keyword, __LOCATION__, &
9022 : name="MAX_ITER", &
9023 : description="Maximum number of SCCS iteration steps performed to converge "// &
9024 : "within the given tolerance", &
9025 : repeats=.FALSE., &
9026 : n_var=1, &
9027 : type_of_var=integer_t, &
9028 : default_i_val=100, &
9029 8408 : usage="MAX_ITER 50")
9030 8408 : CALL section_add_keyword(section, keyword)
9031 8408 : CALL keyword_release(keyword)
9032 :
9033 : CALL keyword_create(keyword, __LOCATION__, &
9034 : name="METHOD", &
9035 : description="Method used for the smoothing of the dielectric function", &
9036 : usage="METHOD Fattebert-Gygi", &
9037 : default_i_val=sccs_andreussi, &
9038 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
9039 : enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), &
9040 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
9041 8408 : "Smoothing function proposed by Fattebert and Gygi"))
9042 8408 : CALL section_add_keyword(section, keyword)
9043 8408 : CALL keyword_release(keyword)
9044 :
9045 : CALL keyword_create(keyword, __LOCATION__, &
9046 : name="MIXING", &
9047 : variants=(/"ETA"/), &
9048 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
9049 : repeats=.FALSE., &
9050 : n_var=1, &
9051 : type_of_var=real_t, &
9052 : default_r_val=0.6_dp, &
9053 16816 : usage="MIXING 0.2")
9054 8408 : CALL section_add_keyword(section, keyword)
9055 8408 : CALL keyword_release(keyword)
9056 :
9057 8408 : NULLIFY (subsection)
9058 :
9059 : CALL section_create(subsection, __LOCATION__, &
9060 : name="ANDREUSSI", &
9061 : description="Define the parameters of the dielectric smoothing function proposed by "// &
9062 : "Andreussi et al.", &
9063 : citations=(/Andreussi2012/), &
9064 : n_keywords=2, &
9065 : n_subsections=0, &
9066 16816 : repeats=.FALSE.)
9067 :
9068 : CALL keyword_create(keyword, __LOCATION__, &
9069 : name="RHO_MAX", &
9070 : description="Maximum density value used for the smoothing of the dielectric function", &
9071 : repeats=.FALSE., &
9072 : n_var=1, &
9073 : type_of_var=real_t, &
9074 : default_r_val=0.0035_dp, &
9075 8408 : usage="RHO_MAX 0.01")
9076 8408 : CALL section_add_keyword(subsection, keyword)
9077 8408 : CALL keyword_release(keyword)
9078 :
9079 : CALL keyword_create(keyword, __LOCATION__, &
9080 : name="RHO_MIN", &
9081 : description="Minimum density value used for the smoothing of the dielectric function", &
9082 : repeats=.FALSE., &
9083 : n_var=1, &
9084 : type_of_var=real_t, &
9085 : default_r_val=0.0001_dp, &
9086 8408 : usage="RHO_MIN 0.0003")
9087 8408 : CALL section_add_keyword(subsection, keyword)
9088 8408 : CALL keyword_release(keyword)
9089 :
9090 8408 : CALL section_add_subsection(section, subsection)
9091 8408 : CALL section_release(subsection)
9092 :
9093 : CALL section_create(subsection, __LOCATION__, &
9094 : name="FATTEBERT-GYGI", &
9095 : description="Define the parameters of the dielectric smoothing function proposed by "// &
9096 : "Fattebert and Gygi", &
9097 : citations=(/Fattebert2002/), &
9098 : n_keywords=2, &
9099 : n_subsections=0, &
9100 16816 : repeats=.FALSE.)
9101 :
9102 : CALL keyword_create(keyword, __LOCATION__, &
9103 : name="BETA", &
9104 : description="Parameter β changes the width of the interface solute-solvent", &
9105 : repeats=.FALSE., &
9106 : n_var=1, &
9107 : type_of_var=real_t, &
9108 : default_r_val=1.7_dp, &
9109 8408 : usage="BETA 1.3")
9110 8408 : CALL section_add_keyword(subsection, keyword)
9111 8408 : CALL keyword_release(keyword)
9112 :
9113 : CALL keyword_create(keyword, __LOCATION__, &
9114 : name="RHO_ZERO", &
9115 : variants=(/"RHO0"/), &
9116 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
9117 : "of the interface solute-solvent", &
9118 : repeats=.FALSE., &
9119 : n_var=1, &
9120 : type_of_var=real_t, &
9121 : default_r_val=0.0006_dp, &
9122 16816 : usage="RHO_ZERO 0.0004")
9123 8408 : CALL section_add_keyword(subsection, keyword)
9124 8408 : CALL keyword_release(keyword)
9125 :
9126 8408 : CALL section_add_subsection(section, subsection)
9127 8408 : CALL section_release(subsection)
9128 :
9129 8408 : END SUBROUTINE create_sccs_section
9130 :
9131 : ! **************************************************************************************************
9132 : !> \brief Create CP2K input section for the calculation of an active space Hamiltonian
9133 : !> \param section ...
9134 : !> \par History:
9135 : !> - Creation 06.04.2016
9136 : !> \author JHU
9137 : ! **************************************************************************************************
9138 8408 : SUBROUTINE create_active_space_section(section)
9139 :
9140 : TYPE(section_type), POINTER :: section
9141 :
9142 : TYPE(keyword_type), POINTER :: keyword
9143 : TYPE(section_type), POINTER :: print_key, subsection
9144 :
9145 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9146 :
9147 : CALL section_create(section, __LOCATION__, name="ACTIVE_SPACE", &
9148 : description="Define parameters and method to calculate an electronic active space", &
9149 8408 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
9150 :
9151 8408 : NULLIFY (keyword, subsection, print_key)
9152 :
9153 : CALL keyword_create(keyword, __LOCATION__, &
9154 : name="_SECTION_PARAMETERS_", &
9155 : description="Controls the activation of the ACTIVE_SPACE section", &
9156 : usage="&ACTIVE_SPACE ON", &
9157 : default_l_val=.FALSE., &
9158 8408 : lone_keyword_l_val=.TRUE.)
9159 8408 : CALL section_add_keyword(section, keyword)
9160 8408 : CALL keyword_release(keyword)
9161 :
9162 : CALL keyword_create(keyword, __LOCATION__, name="MODEL", &
9163 : description="Model used to calculate active space interaction Hamiltonian.", &
9164 : usage="MODEL HARTREE-FOCK", &
9165 : default_i_val=hf_model, &
9166 : enum_c_vals=s2a("HARTREE-FOCK", "RSDFT", "DMFT"), &
9167 : enum_i_vals=(/hf_model, rsdft_model, dmft_model/), &
9168 : enum_desc=s2a("Hartree-Fock model for interaction Hamiltonian", &
9169 : "Range-separated DFT model for interaction Hamiltonian", &
9170 8408 : "DMFT model Hamiltonian"))
9171 8408 : CALL section_add_keyword(section, keyword)
9172 8408 : CALL keyword_release(keyword)
9173 :
9174 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ELECTRONS", &
9175 : description="The number of active electrons in the CAS space", &
9176 8408 : usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
9177 8408 : CALL section_add_keyword(section, keyword)
9178 8408 : CALL keyword_release(keyword)
9179 :
9180 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITALS", &
9181 : description="The number of active orbitals defining the CAS space.", &
9182 8408 : usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
9183 8408 : CALL section_add_keyword(section, keyword)
9184 8408 : CALL keyword_release(keyword)
9185 :
9186 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITAL_INDICES", &
9187 : description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL!", &
9188 : usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=(/-1/), &
9189 8408 : type_of_var=integer_t)
9190 8408 : CALL section_add_keyword(section, keyword)
9191 8408 : CALL keyword_release(keyword)
9192 :
9193 : CALL keyword_create(keyword, __LOCATION__, name="ISOLATED_SYSTEM", &
9194 : description="System is treated without any periodic boundary conditions.", &
9195 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9196 8408 : CALL section_add_keyword(section, keyword)
9197 8408 : CALL keyword_release(keyword)
9198 :
9199 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FCIDUMP", &
9200 : description="Controls the writing of a file in FCIDUMP format.", &
9201 8408 : print_level=high_print_level, filename="")
9202 8408 : CALL section_add_subsection(section, print_key)
9203 8408 : CALL section_release(print_key)
9204 :
9205 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SELECTION", &
9206 : description="Method used to select active space orbitals.", &
9207 : usage="ORBITAL_SELECTION CANONICAL", &
9208 : default_i_val=casci_canonical, &
9209 : enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
9210 : enum_i_vals=(/casci_canonical, wannier_projection, mao_projection, manual_selection/), &
9211 : enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
9212 : "Select orbitals from projected Wannier functions", &
9213 : "Select orbitals from modified atomic orbitals", &
9214 8408 : "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
9215 :
9216 8408 : CALL section_add_keyword(section, keyword)
9217 8408 : CALL keyword_release(keyword)
9218 :
9219 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_ATOM", &
9220 : description="Number of atom that defines the subspace to be projected on.", &
9221 : usage="SUBSPACE_ATOM x", default_i_val=-1, &
9222 8408 : type_of_var=integer_t)
9223 8408 : CALL section_add_keyword(section, keyword)
9224 8408 : CALL keyword_release(keyword)
9225 :
9226 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_SHELL", &
9227 : description="Shell definition for subsapce.", &
9228 : usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
9229 8408 : type_of_var=char_t)
9230 8408 : CALL section_add_keyword(section, keyword)
9231 8408 : CALL keyword_release(keyword)
9232 :
9233 : CALL keyword_create(keyword, __LOCATION__, name="SCF_EMBEDDING", &
9234 : description="Whether to turn on the self-consistent embedding scheme", &
9235 8408 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
9236 8408 : CALL section_add_keyword(section, keyword)
9237 8408 : CALL keyword_release(keyword)
9238 :
9239 : CALL keyword_create(keyword, __LOCATION__, name="QCSCHEMA", &
9240 : description="Name of the QCSchema file, may include a path", &
9241 : usage="QCSCHEMA <FILENAME>", &
9242 : type_of_var=lchar_t, repeats=.FALSE., &
9243 8408 : default_lc_val="")
9244 8408 : CALL section_add_keyword(section, keyword)
9245 8408 : CALL keyword_release(keyword)
9246 :
9247 : CALL keyword_create(keyword, __LOCATION__, name="AS_SOLVER", &
9248 : description="The external active space solver for the embedding approach", &
9249 : usage="AS_SOLVER QISKIT", &
9250 : default_i_val=no_solver, &
9251 : enum_c_vals=s2a("NONE", "QISKIT"), &
9252 : enum_i_vals=(/no_solver, qiskit_solver/), &
9253 : enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
9254 8408 : "QISKIT active space solver"))
9255 8408 : CALL section_add_keyword(section, keyword)
9256 8408 : CALL keyword_release(keyword)
9257 :
9258 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
9259 : description="Energy convergence threshold of the DFT embedding scheme.", &
9260 : usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
9261 8408 : default_r_val=1.0E-6_dp)
9262 8408 : CALL section_add_keyword(section, keyword)
9263 8408 : CALL keyword_release(keyword)
9264 :
9265 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
9266 : description="Max number of iterations for the DFT embedding scheme.", &
9267 : usage="MAX_ITER 50", type_of_var=integer_t, &
9268 8408 : default_i_val=50)
9269 8408 : CALL section_add_keyword(section, keyword)
9270 8408 : CALL keyword_release(keyword)
9271 :
9272 8408 : CALL create_print_orb_section(subsection)
9273 8408 : CALL section_add_subsection(section, subsection)
9274 8408 : CALL section_release(subsection)
9275 :
9276 8408 : CALL create_eri_section(subsection)
9277 8408 : CALL section_add_subsection(section, subsection)
9278 8408 : CALL section_release(subsection)
9279 :
9280 8408 : CALL create_eri_gpw(subsection)
9281 8408 : CALL section_add_subsection(section, subsection)
9282 8408 : CALL section_release(subsection)
9283 :
9284 8408 : CALL create_localize_section(subsection)
9285 8408 : CALL section_add_subsection(section, subsection)
9286 8408 : CALL section_release(subsection)
9287 :
9288 8408 : CALL create_socket_section(subsection)
9289 8408 : CALL section_add_subsection(section, subsection)
9290 8408 : CALL section_release(subsection)
9291 :
9292 8408 : END SUBROUTINE create_active_space_section
9293 :
9294 : ! **************************************************************************************************
9295 : !> \brief ...
9296 : !> \param section ...
9297 : ! **************************************************************************************************
9298 8408 : SUBROUTINE create_socket_section(section)
9299 : TYPE(section_type), POINTER :: section
9300 :
9301 : TYPE(keyword_type), POINTER :: keyword
9302 :
9303 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9304 : CALL section_create(section, __LOCATION__, name="SOCKET", &
9305 : description="Parameters to set up the socket communicating to the external active space solver.", &
9306 8408 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
9307 :
9308 8408 : NULLIFY (keyword)
9309 : CALL keyword_create(keyword, __LOCATION__, name="INET", &
9310 : description="Use an INET socket rather than a UNIX socket.", &
9311 : usage="INET <LOGICAL>", &
9312 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9313 8408 : CALL section_add_keyword(section, keyword)
9314 8408 : CALL keyword_release(keyword)
9315 :
9316 : CALL keyword_create(keyword, __LOCATION__, name="PORT", &
9317 : description="Port number for the socket client.", &
9318 : usage="port <INTEGER>", &
9319 8408 : default_i_val=12345)
9320 8408 : CALL section_add_keyword(section, keyword)
9321 8408 : CALL keyword_release(keyword)
9322 :
9323 : CALL keyword_create(keyword, __LOCATION__, name="HOST", &
9324 : description="Host name for the socket client.", &
9325 : usage="host <HOSTNAME>", &
9326 8408 : default_c_val="embedding_socket")
9327 8408 : CALL section_add_keyword(section, keyword)
9328 8408 : CALL keyword_release(keyword)
9329 :
9330 8408 : END SUBROUTINE create_socket_section
9331 :
9332 : ! **************************************************************************************************
9333 : !> \brief ...
9334 : !> \param section ...
9335 : ! **************************************************************************************************
9336 8408 : SUBROUTINE create_print_orb_section(section)
9337 : TYPE(section_type), POINTER :: section
9338 :
9339 : TYPE(keyword_type), POINTER :: keyword
9340 :
9341 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9342 : CALL section_create(section, __LOCATION__, name="PRINT_ORBITAL_CUBES", &
9343 : description="Controls printing of active orbital cube files.", &
9344 8408 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
9345 :
9346 8408 : NULLIFY (keyword)
9347 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
9348 : description="Body of Filename for the cube files.", &
9349 : usage="FILENAME {name}", default_c_val="ActiveOrbital", &
9350 8408 : type_of_var=char_t)
9351 8408 : CALL section_add_keyword(section, keyword)
9352 8408 : CALL keyword_release(keyword)
9353 :
9354 : CALL keyword_create(keyword, __LOCATION__, name="ALIST", &
9355 : description="List of alpha orbitals to be printed. -1 defaults to all values", &
9356 : usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
9357 8408 : lone_keyword_i_val=-1, type_of_var=integer_t)
9358 8408 : CALL section_add_keyword(section, keyword)
9359 8408 : CALL keyword_release(keyword)
9360 :
9361 : CALL keyword_create(keyword, __LOCATION__, name="BLIST", &
9362 : description="List of beta orbitals to be printed. -1 defaults to all values", &
9363 : usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
9364 8408 : lone_keyword_i_val=-1, type_of_var=integer_t)
9365 8408 : CALL section_add_keyword(section, keyword)
9366 8408 : CALL keyword_release(keyword)
9367 :
9368 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
9369 : description="The stride (X,Y,Z) used to write the cube file"// &
9370 : " (larger values result in smaller cube files)."// &
9371 : " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
9372 : usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=(/2, 2, 2/), &
9373 8408 : type_of_var=integer_t)
9374 8408 : CALL section_add_keyword(section, keyword)
9375 8408 : CALL keyword_release(keyword)
9376 :
9377 : CALL keyword_create(keyword, __LOCATION__, name="STOP_AFTER_CUBES", &
9378 : description="Whether to stop the computation after printing the cubes.", &
9379 8408 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
9380 8408 : CALL section_add_keyword(section, keyword)
9381 8408 : CALL keyword_release(keyword)
9382 :
9383 8408 : END SUBROUTINE create_print_orb_section
9384 :
9385 : ! **************************************************************************************************
9386 : !> \brief ...
9387 : !> \param section ...
9388 : ! **************************************************************************************************
9389 8408 : SUBROUTINE create_eri_section(section)
9390 : TYPE(section_type), POINTER :: section
9391 :
9392 : TYPE(keyword_type), POINTER :: keyword
9393 :
9394 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9395 : CALL section_create(section, __LOCATION__, name="ERI", &
9396 : description="Parameters for the electron repulsion integrals.", &
9397 8408 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
9398 :
9399 8408 : NULLIFY (keyword)
9400 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
9401 : description="Method used in ERI calculation.", &
9402 : usage="METHOD FULL_GPW", &
9403 : enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
9404 : enum_i_vals=(/eri_method_full_gpw, eri_method_gpw_ht/), &
9405 : enum_desc=s2a("Use the GPW approach with MOs", &
9406 : "Use the GPW approach for half-transformed MO ERIs"), &
9407 8408 : default_i_val=eri_method_full_gpw)
9408 8408 : CALL section_add_keyword(section, keyword)
9409 8408 : CALL keyword_release(keyword)
9410 :
9411 : CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
9412 : description="Operator used in ERI calculation.", &
9413 : usage="OPERATOR <1/R>", &
9414 : enum_c_vals=s2a("<1/R>", "<EXP(-A*R)/R>", "<ERF(A*R)/R>", &
9415 : "<ERFC(A*R)/R>", "<EXP(-A*R2)/R>", "<H(A-R)/R>"), &
9416 : enum_i_vals=(/eri_operator_coulomb, eri_operator_yukawa, &
9417 : eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_trunc/), &
9418 : enum_desc=s2a("Coulomb operator", &
9419 : "Yukawa potential operator", &
9420 : "Error function potential operator", &
9421 : "Complementary error function potential operator", &
9422 : "Gaussian potential operator", &
9423 : "Truncated Coulomb potential"), &
9424 8408 : default_i_val=eri_operator_coulomb)
9425 8408 : CALL section_add_keyword(section, keyword)
9426 8408 : CALL keyword_release(keyword)
9427 :
9428 : CALL keyword_create(keyword, __LOCATION__, name="OPERATOR_PARAMETER", &
9429 : description="Range parameter for ERI operator.", &
9430 : usage="OPERATOR_PARAMETER 4.0", type_of_var=real_t, &
9431 8408 : default_r_val=0.5_dp)
9432 8408 : CALL section_add_keyword(section, keyword)
9433 8408 : CALL keyword_release(keyword)
9434 :
9435 : CALL keyword_create(keyword, __LOCATION__, name="PERIODICITY", &
9436 : description="Periodicity used for operators in ERI calclulation.", &
9437 : usage="PERIODICITY {1 1 1}", n_var=-1, default_i_vals=(/1, 1, 1/), &
9438 8408 : type_of_var=integer_t)
9439 8408 : CALL section_add_keyword(section, keyword)
9440 8408 : CALL keyword_release(keyword)
9441 :
9442 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
9443 : description="Radius of operator interactions in non-periodic cases.", &
9444 : usage="CUTOFF_RADIUS 20", type_of_var=real_t, &
9445 8408 : default_r_val=-1.0_dp)
9446 8408 : CALL section_add_keyword(section, keyword)
9447 8408 : CALL keyword_release(keyword)
9448 :
9449 : CALL keyword_create( &
9450 : keyword, __LOCATION__, name="EPS_INTEGRAL", &
9451 : description="Accuracy of ERIs that will be stored.", &
9452 : usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
9453 8408 : default_r_val=1.0E-12_dp)
9454 8408 : CALL section_add_keyword(section, keyword)
9455 8408 : CALL keyword_release(keyword)
9456 :
9457 8408 : END SUBROUTINE create_eri_section
9458 :
9459 : ! **************************************************************************************************
9460 : !> \brief ...
9461 : !> \param section ...
9462 : ! **************************************************************************************************
9463 8408 : SUBROUTINE create_eri_gpw(section)
9464 : TYPE(section_type), POINTER :: section
9465 :
9466 : TYPE(keyword_type), POINTER :: keyword
9467 :
9468 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9469 : CALL section_create(section, __LOCATION__, name="ERI_GPW", &
9470 : description="Parameters for the GPW approach to electron repulsion integrals.", &
9471 8408 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
9472 :
9473 8408 : NULLIFY (keyword)
9474 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
9475 : description="Determines a threshold for the GPW based integration", &
9476 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
9477 8408 : default_r_val=1.0E-8_dp)
9478 8408 : CALL section_add_keyword(section, keyword)
9479 8408 : CALL keyword_release(keyword)
9480 :
9481 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
9482 : description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
9483 : "GPW_HALF_TRANSFORM is used", &
9484 : usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
9485 8408 : default_r_val=1.0E-9_dp)
9486 8408 : CALL section_add_keyword(section, keyword)
9487 8408 : CALL keyword_release(keyword)
9488 :
9489 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
9490 : description="The cutoff of the finest grid level in the GPW integration.", &
9491 : usage="CUTOFF 300", type_of_var=real_t, &
9492 8408 : default_r_val=300.0_dp)
9493 8408 : CALL section_add_keyword(section, keyword)
9494 8408 : CALL keyword_release(keyword)
9495 :
9496 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
9497 : variants=(/"RELATIVE_CUTOFF"/), &
9498 : description="Determines the grid at which a Gaussian is mapped.", &
9499 : usage="REL_CUTOFF 50", type_of_var=real_t, &
9500 16816 : default_r_val=50.0_dp)
9501 8408 : CALL section_add_keyword(section, keyword)
9502 8408 : CALL keyword_release(keyword)
9503 :
9504 : CALL keyword_create(keyword, __LOCATION__, name="STORE_WFN", &
9505 : variants=(/"STORE_WAVEFUNCTION"/), &
9506 : description="Store wavefunction in real space representation for integration.", &
9507 : usage="STORE_WFN T", type_of_var=logical_t, &
9508 16816 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
9509 8408 : CALL section_add_keyword(section, keyword)
9510 8408 : CALL keyword_release(keyword)
9511 :
9512 : CALL keyword_create(keyword, __LOCATION__, name="GROUP_SIZE", &
9513 : description="Sets the size of a subgroup for ERI calculation, "// &
9514 : "each of which with a full set of work grids, arrays or orbitals "// &
9515 : "depending on the method of grids (work grids, arrays, orbitals). "// &
9516 : "Small numbers reduce communication but increase the memory demands. "// &
9517 : "A negative number indicates all processes (default).", &
9518 : usage="GROUP_SIZE 2", type_of_var=integer_t, &
9519 8408 : default_i_val=-1)
9520 8408 : CALL section_add_keyword(section, keyword)
9521 8408 : CALL keyword_release(keyword)
9522 :
9523 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
9524 : variants=(/"IOLEVEL"/), &
9525 : description="How much output is written by the individual groups.", &
9526 : usage="PRINT_LEVEL HIGH", &
9527 : default_i_val=silent_print_level, enum_c_vals= &
9528 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
9529 : enum_desc=s2a("Almost no output", &
9530 : "Little output", "Quite some output", "Lots of output", &
9531 : "Everything is written out, useful for debugging purposes only"), &
9532 : enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
9533 16816 : high_print_level, debug_print_level/))
9534 8408 : CALL section_add_keyword(section, keyword)
9535 8408 : CALL keyword_release(keyword)
9536 :
9537 8408 : END SUBROUTINE create_eri_gpw
9538 :
9539 : ! **************************************************************************************************
9540 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
9541 : !> \param section the section to be created
9542 : !> \par History
9543 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
9544 : !> \author Mohammad Hossein Bani-Hashemian
9545 : ! **************************************************************************************************
9546 8408 : SUBROUTINE create_implicit_psolver_section(section)
9547 : TYPE(section_type), POINTER :: section
9548 :
9549 : TYPE(keyword_type), POINTER :: keyword
9550 : TYPE(section_type), POINTER :: print_key
9551 :
9552 8408 : CPASSERT(.NOT. ASSOCIATED(section))
9553 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
9554 : description="Controls printing of cube files for data from the implicit "// &
9555 : "(generalized) Poisson solver.", &
9556 : citations=(/BaniHashemian2016/), &
9557 16816 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
9558 :
9559 8408 : NULLIFY (keyword, print_key)
9560 :
9561 : ! dielectric constant function
9562 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
9563 : description="Controls the printing of a cube file with dielectric constant from "// &
9564 : "the implicit (generalized) Poisson solver.", &
9565 8408 : print_level=high_print_level, filename="")
9566 :
9567 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
9568 : description="The stride (X,Y,Z) used to write the cube file "// &
9569 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
9570 : " 1 number valid for all components.", &
9571 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
9572 8408 : CALL section_add_keyword(print_key, keyword)
9573 8408 : CALL keyword_release(keyword)
9574 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
9575 : description="append the cube files when they already exist", &
9576 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9577 8408 : CALL section_add_keyword(print_key, keyword)
9578 8408 : CALL keyword_release(keyword)
9579 :
9580 8408 : CALL section_add_subsection(section, print_key)
9581 8408 : CALL section_release(print_key)
9582 :
9583 : ! dirichlet type constraints
9584 : CALL cp_print_key_section_create( &
9585 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
9586 : description="Controls the printing of cube files with unit step functions (constraints)"// &
9587 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
9588 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
9589 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
9590 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
9591 : " switched off.", &
9592 8408 : print_level=high_print_level, filename="")
9593 :
9594 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
9595 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
9596 : "generates cube files as many as the total number of tiles.", &
9597 : usage="TILE_CUBES <logical>", &
9598 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9599 8408 : CALL section_add_keyword(print_key, keyword)
9600 8408 : CALL keyword_release(keyword)
9601 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
9602 : description="The stride (X,Y,Z) used to write the cube file "// &
9603 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
9604 : " 1 number valid for all components.", &
9605 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
9606 8408 : CALL section_add_keyword(print_key, keyword)
9607 8408 : CALL keyword_release(keyword)
9608 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
9609 : description="append the cube files when they already exist", &
9610 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9611 8408 : CALL section_add_keyword(print_key, keyword)
9612 8408 : CALL keyword_release(keyword)
9613 :
9614 8408 : CALL section_add_subsection(section, print_key)
9615 8408 : CALL section_release(print_key)
9616 :
9617 : ! charge introduced by Lagrange multipliers
9618 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
9619 : description="Controls the printing of cube files with penalty charges induced to "// &
9620 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
9621 8408 : print_level=high_print_level, filename="")
9622 :
9623 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
9624 : description="The stride (X,Y,Z) used to write the cube file "// &
9625 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
9626 : " 1 number valid for all components.", &
9627 8408 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
9628 8408 : CALL section_add_keyword(print_key, keyword)
9629 8408 : CALL keyword_release(keyword)
9630 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
9631 : description="append the cube files when they already exist", &
9632 8408 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9633 8408 : CALL section_add_keyword(print_key, keyword)
9634 8408 : CALL keyword_release(keyword)
9635 :
9636 8408 : CALL section_add_subsection(section, print_key)
9637 8408 : CALL section_release(print_key)
9638 :
9639 8408 : END SUBROUTINE create_implicit_psolver_section
9640 :
9641 : ! **************************************************************************************************
9642 : !> \brief creates the input section for parameters related to CDFT specific optimizers
9643 : !> \param section the section to be created
9644 : !> \par History
9645 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
9646 : !> \author Nico Holmberg
9647 : ! **************************************************************************************************
9648 28000 : SUBROUTINE create_cdft_opt_section(section)
9649 : TYPE(section_type), POINTER :: section
9650 :
9651 : TYPE(keyword_type), POINTER :: keyword
9652 :
9653 28000 : CPASSERT(.NOT. ASSOCIATED(section))
9654 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
9655 : description="Parameters controlling optimization methods that are compatible "// &
9656 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
9657 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
9658 : "section.", &
9659 28000 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
9660 :
9661 28000 : NULLIFY (keyword)
9662 :
9663 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
9664 : description="Specifies the Broyden optimizer variant to use.", &
9665 : usage="BROYDEN_TYPE BT1", &
9666 : default_i_val=broyden_type_1, &
9667 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
9668 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
9669 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
9670 : " is built from MD history if available. Otherwise switches to SD for one"// &
9671 : " SCF iteration until a Jacobian can be built from the SCF history.", &
9672 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
9673 : "Requires a CDFT SCF procedure to be active.", &
9674 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
9675 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
9676 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
9677 : "(see optimizer NEWTON_LS).", &
9678 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
9679 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
9680 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
9681 : enum_i_vals=(/broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
9682 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
9683 28000 : broyden_type_2_ls, broyden_type_2_explicit_ls/))
9684 28000 : CALL section_add_keyword(section, keyword)
9685 28000 : CALL keyword_release(keyword)
9686 :
9687 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
9688 : description="Finite difference method used to calculate the inverse Jacobian "// &
9689 : "needed by some optimizers. Compatible only with CDFT constraints.", &
9690 : usage="JACOBIAN_TYPE FD1", &
9691 : default_i_val=jacobian_fd1, &
9692 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
9693 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
9694 : "First order backward difference (one extra energy evaluation per constraint).", &
9695 : "Second order forward difference (two extra energy evaluations per constraint).", &
9696 : "Second order backward difference (two extra energy evaluations per constraint).", &
9697 : "First order central difference (two extra energy evaluations per constraint)."), &
9698 : enum_i_vals=(/jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
9699 28000 : jacobian_fd2_backward, jacobian_fd1_central/))
9700 28000 : CALL section_add_keyword(section, keyword)
9701 28000 : CALL keyword_release(keyword)
9702 :
9703 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
9704 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
9705 : "Expects one value for all constraints, or one value per constraint.", &
9706 28000 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
9707 28000 : CALL section_add_keyword(section, keyword)
9708 28000 : CALL keyword_release(keyword)
9709 :
9710 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
9711 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
9712 : " which is needed by some optimizers. Expects two values. The first value"// &
9713 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
9714 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
9715 : " rebuild) or positive. Both values cannot be zero.", &
9716 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
9717 28000 : default_i_vals=(/1, 1/), type_of_var=integer_t)
9718 28000 : CALL section_add_keyword(section, keyword)
9719 28000 : CALL keyword_release(keyword)
9720 :
9721 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
9722 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
9723 : usage="JACOBIAN_RESTART TRUE", &
9724 28000 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9725 28000 : CALL section_add_keyword(section, keyword)
9726 28000 : CALL keyword_release(keyword)
9727 :
9728 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
9729 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
9730 : "Expects n^2 values where n is the total number of constraints. "// &
9731 : "The matrix should be given in row major order.", &
9732 28000 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
9733 28000 : CALL section_add_keyword(section, keyword)
9734 28000 : CALL keyword_release(keyword)
9735 :
9736 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
9737 : description="The maximum number of backtracking line search steps to perform.", &
9738 28000 : usage="MAX_LS 5", default_i_val=5)
9739 28000 : CALL section_add_keyword(section, keyword)
9740 28000 : CALL keyword_release(keyword)
9741 :
9742 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
9743 : description="Control parameter for backtracking line search. The step size is reduced by "// &
9744 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
9745 28000 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
9746 28000 : CALL section_add_keyword(section, keyword)
9747 28000 : CALL keyword_release(keyword)
9748 :
9749 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
9750 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
9751 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
9752 : "line search procedure on the first step that the gradient decreases.", &
9753 : usage="CONTINUE_LS TRUE", &
9754 28000 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
9755 28000 : CALL section_add_keyword(section, keyword)
9756 28000 : CALL keyword_release(keyword)
9757 :
9758 28000 : END SUBROUTINE create_cdft_opt_section
9759 :
9760 : END MODULE input_cp2k_dft
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