Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
154 : do_pw_grid_blocked_free, &
155 : do_pw_grid_blocked_true
156 : USE pw_spline_utils, ONLY: no_precond, &
157 : precond_spl3_1, &
158 : precond_spl3_2, &
159 : precond_spl3_3, &
160 : precond_spl3_aint, &
161 : precond_spl3_aint2
162 : USE qs_density_mixing_types, ONLY: create_mixing_section
163 : USE qs_fb_input, ONLY: create_filtermatrix_section
164 : USE qs_mom_types, ONLY: create_mom_section
165 : USE string_utilities, ONLY: newline, &
166 : s2a
167 :
168 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
169 :
170 : #include "./base/base_uses.f90"
171 :
172 : IMPLICIT NONE
173 : PRIVATE
174 :
175 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
176 :
177 : PUBLIC :: create_print_dft_section, create_pdos_section
178 :
179 : CONTAINS
180 :
181 : ! **************************************************************************************************
182 : !> \brief Create the print dft section
183 : !> \param section the section to create
184 : !> \author teo
185 : ! **************************************************************************************************
186 9366 : SUBROUTINE create_print_dft_section(section)
187 : TYPE(section_type), POINTER :: section
188 :
189 : TYPE(keyword_type), POINTER :: keyword
190 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
191 :
192 9366 : CPASSERT(.NOT. ASSOCIATED(section))
193 : CALL section_create(section, __LOCATION__, name="PRINT", &
194 : description="Section of possible print options in DFT code.", &
195 9366 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
196 :
197 9366 : NULLIFY (print_key, keyword, subsection)
198 :
199 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
200 : description="Controls the printing of the banner of the MM program", &
201 9366 : print_level=silent_print_level, filename="__STD_OUT__")
202 9366 : CALL section_add_subsection(section, print_key)
203 9366 : CALL section_release(print_key)
204 :
205 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
206 : description="Controls the printing of a file with all basis sets used.", &
207 9366 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
208 9366 : CALL section_add_subsection(section, print_key)
209 9366 : CALL section_release(print_key)
210 :
211 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
212 : description="Controls the printing of the kinetic energy", &
213 9366 : print_level=high_print_level, filename="__STD_OUT__")
214 9366 : CALL section_add_subsection(section, print_key)
215 9366 : CALL section_release(print_key)
216 :
217 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
218 : description="Print all derivatives after the DFT calculation", &
219 9366 : print_level=high_print_level, filename="__STD_OUT__")
220 : CALL keyword_create(keyword, __LOCATION__, &
221 : name="ndigits", &
222 : description="Specify the number of digits used to print derivatives", &
223 9366 : default_i_val=6)
224 9366 : CALL section_add_keyword(print_key, keyword)
225 9366 : CALL keyword_release(keyword)
226 :
227 9366 : CALL section_add_subsection(section, print_key)
228 9366 : CALL section_release(print_key)
229 :
230 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
231 : description="Controls the printing of the neighbor lists", &
232 9366 : print_level=debug_print_level, filename="", unit_str="angstrom")
233 : CALL keyword_create(keyword, __LOCATION__, &
234 : name="sab_orb", &
235 : description="Activates the printing of the orbital "// &
236 : "orbital neighbor lists, "// &
237 : "i.e. the overlap neighbor lists", &
238 : default_l_val=.FALSE., &
239 9366 : lone_keyword_l_val=.TRUE.)
240 9366 : CALL section_add_keyword(print_key, keyword)
241 9366 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, &
244 : name="sab_aux_fit", &
245 : description="Activates the printing of the orbital "// &
246 : "orbital neighbor lists wavefunction fitting basis, "// &
247 : "i.e. the overlap neighbor lists", &
248 : default_l_val=.FALSE., &
249 9366 : lone_keyword_l_val=.TRUE.)
250 9366 : CALL section_add_keyword(print_key, keyword)
251 9366 : CALL keyword_release(keyword)
252 :
253 : CALL keyword_create(keyword, __LOCATION__, &
254 : name="sab_aux_fit_vs_orb", &
255 : description="Activates the printing of the orbital "// &
256 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
257 : "and the orbital basis, i.e. the overlap neighbor lists", &
258 : default_l_val=.FALSE., &
259 9366 : lone_keyword_l_val=.TRUE.)
260 9366 : CALL section_add_keyword(print_key, keyword)
261 9366 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, &
264 : name="sab_scp", &
265 : description="Activates the printing of the vdW SCP "// &
266 : "neighbor lists ", &
267 : default_l_val=.FALSE., &
268 9366 : lone_keyword_l_val=.TRUE.)
269 9366 : CALL section_add_keyword(print_key, keyword)
270 9366 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, &
273 : name="sab_vdw", &
274 : description="Activates the printing of the vdW "// &
275 : "neighbor lists (from DFT, DFTB, SE), "// &
276 : "i.e. the dispersion neighbor lists", &
277 : default_l_val=.FALSE., &
278 9366 : lone_keyword_l_val=.TRUE.)
279 9366 : CALL section_add_keyword(print_key, keyword)
280 9366 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, &
283 : name="sab_cn", &
284 : description="Activates the printing of the "// &
285 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
286 : default_l_val=.FALSE., &
287 9366 : lone_keyword_l_val=.TRUE.)
288 9366 : CALL section_add_keyword(print_key, keyword)
289 9366 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, &
292 : name="sac_ae", &
293 : description="Activates the printing of the orbital "// &
294 : "nuclear attraction neighbor lists (erfc potential)", &
295 : default_l_val=.FALSE., &
296 9366 : lone_keyword_l_val=.TRUE.)
297 9366 : CALL section_add_keyword(print_key, keyword)
298 9366 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, &
301 : name="sac_ppl", &
302 : description="Activates the printing of the orbital "// &
303 : "GTH-PPL neighbor lists (local part of the "// &
304 : "Goedecker-Teter-Hutter pseudo potentials)", &
305 : default_l_val=.FALSE., &
306 9366 : lone_keyword_l_val=.TRUE.)
307 9366 : CALL section_add_keyword(print_key, keyword)
308 9366 : CALL keyword_release(keyword)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, &
311 : name="sap_ppnl", &
312 : description="Activates the printing of the orbital "// &
313 : "GTH-PPNL neighbor lists (non-local part of the "// &
314 : "Goedecker-Teter-Hutter pseudo potentials)", &
315 : default_l_val=.FALSE., &
316 9366 : lone_keyword_l_val=.TRUE.)
317 9366 : CALL section_add_keyword(print_key, keyword)
318 9366 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, &
321 : name="sap_oce", &
322 : description="Activates the printing of the orbital "// &
323 : "PAW-projector neighbor lists (only GAPW)", &
324 : default_l_val=.FALSE., &
325 9366 : lone_keyword_l_val=.TRUE.)
326 9366 : CALL section_add_keyword(print_key, keyword)
327 9366 : CALL keyword_release(keyword)
328 :
329 : CALL keyword_create(keyword, __LOCATION__, &
330 : name="sab_se", &
331 : description="Activates the printing of the two-center "// &
332 : "neighbor lists for Coulomb type interactions in NDDO ", &
333 : default_l_val=.FALSE., &
334 9366 : lone_keyword_l_val=.TRUE.)
335 9366 : CALL section_add_keyword(print_key, keyword)
336 9366 : CALL keyword_release(keyword)
337 :
338 : CALL keyword_create(keyword, __LOCATION__, &
339 : name="sab_lrc", &
340 : description="Activates the printing of the long-range SE correction "// &
341 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
342 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
343 9366 : CALL section_add_keyword(print_key, keyword)
344 9366 : CALL keyword_release(keyword)
345 :
346 : CALL keyword_create(keyword, __LOCATION__, &
347 : name="sab_tbe", &
348 : description="Activates the printing of the DFTB Ewald "// &
349 : "neighbor lists ", &
350 : default_l_val=.FALSE., &
351 9366 : lone_keyword_l_val=.TRUE.)
352 9366 : CALL section_add_keyword(print_key, keyword)
353 9366 : CALL keyword_release(keyword)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, &
356 : name="sab_xtbe", &
357 : description="Activates the printing of the xTB sr-Coulomb "// &
358 : "neighbor lists ", &
359 : default_l_val=.FALSE., &
360 9366 : lone_keyword_l_val=.TRUE.)
361 9366 : CALL section_add_keyword(print_key, keyword)
362 9366 : CALL keyword_release(keyword)
363 :
364 : CALL keyword_create(keyword, __LOCATION__, &
365 : name="sab_core", &
366 : description="Activates the printing of core interaction "// &
367 : "neighbor lists ", &
368 : default_l_val=.FALSE., &
369 9366 : lone_keyword_l_val=.TRUE.)
370 9366 : CALL section_add_keyword(print_key, keyword)
371 9366 : CALL keyword_release(keyword)
372 :
373 : CALL keyword_create(keyword, __LOCATION__, &
374 : name="sab_xb", &
375 : description="Activates the printing of XB interaction from (xTB) "// &
376 : "neighbor lists ", &
377 : default_l_val=.FALSE., &
378 9366 : lone_keyword_l_val=.TRUE.)
379 9366 : CALL section_add_keyword(print_key, keyword)
380 9366 : CALL keyword_release(keyword)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, &
383 : name="sab_xtb_nonbond", &
384 : description="Activates the printing of nonbonded interaction from (xTB) "// &
385 : "neighbor lists ", &
386 : default_l_val=.FALSE., &
387 9366 : lone_keyword_l_val=.TRUE.)
388 9366 : CALL section_add_keyword(print_key, keyword)
389 9366 : CALL keyword_release(keyword)
390 :
391 : CALL keyword_create(keyword, __LOCATION__, &
392 : name="soo_list", &
393 : description="Activates the printing of RI orbital-orbital "// &
394 : "neighbor lists ", &
395 : default_l_val=.FALSE., &
396 9366 : lone_keyword_l_val=.TRUE.)
397 9366 : CALL section_add_keyword(print_key, keyword)
398 9366 : CALL keyword_release(keyword)
399 :
400 : CALL keyword_create(keyword, __LOCATION__, &
401 : name="sip_list", &
402 : description="Activates the printing of RI basis-projector interaction "// &
403 : "neighbor lists ", &
404 : default_l_val=.FALSE., &
405 9366 : lone_keyword_l_val=.TRUE.)
406 9366 : CALL section_add_keyword(print_key, keyword)
407 9366 : CALL keyword_release(keyword)
408 :
409 : CALL keyword_create(keyword, __LOCATION__, &
410 : name="sab_cneo", &
411 : description="Activates the printing of the nuclear orbital "// &
412 : "nuclear repulsion neighbor lists (erfc potential)", &
413 : default_l_val=.FALSE., &
414 9366 : lone_keyword_l_val=.TRUE.)
415 9366 : CALL section_add_keyword(print_key, keyword)
416 9366 : CALL keyword_release(keyword)
417 :
418 9366 : CALL section_add_subsection(section, print_key)
419 9366 : CALL section_release(print_key)
420 :
421 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
422 : description="Activates the printing of the subcells used for the "// &
423 : "generation of neighbor lists.", unit_str="angstrom", &
424 9366 : print_level=high_print_level, filename="__STD_OUT__")
425 9366 : CALL section_add_subsection(section, print_key)
426 9366 : CALL section_release(print_key)
427 :
428 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
429 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
430 9366 : print_level=debug_print_level, filename="__STD_OUT__")
431 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
432 : description="Print only the matrix data, not the row and column headers", &
433 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
434 9366 : CALL section_add_keyword(print_key, keyword)
435 9366 : CALL keyword_release(keyword)
436 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
437 : description="Specify the number of digits used to print the AO matrices", &
438 9366 : default_i_val=6)
439 9366 : CALL section_add_keyword(print_key, keyword)
440 9366 : CALL keyword_release(keyword)
441 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
442 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
443 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
444 9366 : CALL section_add_keyword(print_key, keyword)
445 9366 : CALL keyword_release(keyword)
446 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
447 : description="If the printkey is activated controls the printing of the density (P) matrix", &
448 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
449 9366 : CALL section_add_keyword(print_key, keyword)
450 9366 : CALL keyword_release(keyword)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
453 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
454 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
455 9366 : CALL section_add_keyword(print_key, keyword)
456 9366 : CALL keyword_release(keyword)
457 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
458 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
459 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 9366 : CALL section_add_keyword(print_key, keyword)
461 9366 : CALL keyword_release(keyword)
462 : CALL keyword_create( &
463 : keyword, __LOCATION__, name="MATRIX_VXC", &
464 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
465 : "Only the GGA part for GPW is printed", &
466 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
467 9366 : CALL section_add_keyword(print_key, keyword)
468 9366 : CALL keyword_release(keyword)
469 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
470 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
471 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
472 9366 : CALL section_add_keyword(print_key, keyword)
473 9366 : CALL keyword_release(keyword)
474 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
475 : description="If the printkey is activated controls the printing of the overlap matrix", &
476 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
477 9366 : CALL section_add_keyword(print_key, keyword)
478 9366 : CALL keyword_release(keyword)
479 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
480 : description="Controls the printing of the [H,r] commutator matrix", &
481 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 9366 : CALL section_add_keyword(print_key, keyword)
483 9366 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
486 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
487 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 9366 : CALL section_add_keyword(print_key, keyword)
489 9366 : CALL keyword_release(keyword)
490 : CALL keyword_create( &
491 : keyword, __LOCATION__, name="PSO", &
492 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
493 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
494 9366 : CALL section_add_keyword(print_key, keyword)
495 9366 : CALL keyword_release(keyword)
496 : CALL keyword_create( &
497 : keyword, __LOCATION__, name="EFG", &
498 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
499 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
500 9366 : CALL section_add_keyword(print_key, keyword)
501 9366 : CALL keyword_release(keyword)
502 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
503 : description="If the printkey is activated controls the printing of the potential energy matrix", &
504 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
505 9366 : CALL section_add_keyword(print_key, keyword)
506 9366 : CALL keyword_release(keyword)
507 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
508 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
509 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
510 9366 : CALL section_add_keyword(print_key, keyword)
511 9366 : CALL keyword_release(keyword)
512 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
513 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
514 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
515 9366 : CALL section_add_keyword(print_key, keyword)
516 9366 : CALL keyword_release(keyword)
517 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
518 : description="If the printkey is activated controls the printing of the w matrix", &
519 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
520 9366 : CALL section_add_keyword(print_key, keyword)
521 9366 : CALL keyword_release(keyword)
522 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
523 : description="If the printkey is activated controls the printing of the w matrix", &
524 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
525 9366 : CALL section_add_keyword(print_key, keyword)
526 9366 : CALL keyword_release(keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
528 : description="If the printkey is activated controls the printing "// &
529 : "of derivatives (for the matrixes that support this)", &
530 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
531 9366 : CALL section_add_keyword(print_key, keyword)
532 9366 : CALL keyword_release(keyword)
533 9366 : CALL section_add_subsection(section, print_key)
534 9366 : CALL section_release(print_key)
535 :
536 : CALL cp_print_key_section_create( &
537 : print_key, __LOCATION__, "MO", &
538 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
539 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
540 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
541 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
542 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
543 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
544 9366 : print_level=high_print_level, filename="__STD_OUT__")
545 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
546 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
547 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
548 9366 : CALL section_add_keyword(print_key, keyword)
549 9366 : CALL keyword_release(keyword)
550 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
551 : variants=s2a("EIGENVALUES", "EIGVALS"), &
552 : description="Print the MO energies (eigenvalues).", &
553 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 9366 : CALL section_add_keyword(print_key, keyword)
555 9366 : CALL keyword_release(keyword)
556 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
557 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
558 : description="Print the MO coefficients (eigenvectors).", &
559 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
560 9366 : CALL section_add_keyword(print_key, keyword)
561 9366 : CALL keyword_release(keyword)
562 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
563 : variants=s2a("OCCNUMS"), &
564 : description="Print the MO occupation numbers.", &
565 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
566 9366 : CALL section_add_keyword(print_key, keyword)
567 9366 : CALL keyword_release(keyword)
568 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
569 : variants=s2a("OCCNUMSTATS"), &
570 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
571 : " First logical toggles stats printing, first real is the occupied threshold.", &
572 : type_of_var=char_t, n_var=-1, &
573 : default_c_vals=[".FALSE.", "1.0E-6 "], &
574 : lone_keyword_c_vals=[".TRUE."], &
575 37464 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
576 9366 : CALL section_add_keyword(print_key, keyword)
577 9366 : CALL keyword_release(keyword)
578 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
579 : description="Specify the number of digits used to print the MO information.", &
580 9366 : default_i_val=6)
581 9366 : CALL section_add_keyword(print_key, keyword)
582 9366 : CALL keyword_release(keyword)
583 : CALL keyword_create(keyword, __LOCATION__, &
584 : name="MO_INDEX_RANGE", &
585 : variants=s2a("MO_RANGE", "RANGE"), &
586 : description="Print only the requested subset of MOs. The indices of the first and "// &
587 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
588 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
589 : repeats=.FALSE., &
590 : n_var=2, &
591 : type_of_var=integer_t, &
592 : default_i_vals=[0, 0], &
593 9366 : usage="MO_INDEX_RANGE 10 15")
594 9366 : CALL section_add_keyword(print_key, keyword)
595 9366 : CALL keyword_release(keyword)
596 9366 : CALL section_add_subsection(section, print_key)
597 9366 : CALL section_release(print_key)
598 :
599 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
600 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
601 9366 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
602 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
603 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
604 : usage="NDIGITS {int}", &
605 9366 : default_i_val=3)
606 9366 : CALL section_add_keyword(print_key, keyword)
607 9366 : CALL keyword_release(keyword)
608 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
609 : description="Representation of Gaussian-type orbitals", &
610 : default_i_val=gto_spherical, &
611 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
612 : enum_desc=s2a( &
613 : "Cartesian Gaussian orbitals. Use with caution", &
614 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
615 9366 : enum_i_vals=[gto_cartesian, gto_spherical])
616 9366 : CALL section_add_keyword(print_key, keyword)
617 9366 : CALL keyword_release(keyword)
618 9366 : CALL section_add_subsection(section, print_key)
619 9366 : CALL section_release(print_key)
620 :
621 9366 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
622 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
623 : description="append the cube files when they already exist", &
624 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
625 9366 : CALL section_add_keyword(print_key, keyword)
626 9366 : CALL keyword_release(keyword)
627 : CALL keyword_create(keyword, __LOCATION__, name="max_file_size_mb", &
628 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
629 9366 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
630 9366 : CALL section_add_keyword(print_key, keyword)
631 9366 : CALL keyword_release(keyword)
632 9366 : CALL section_add_subsection(section, print_key)
633 9366 : CALL section_release(print_key)
634 :
635 : CALL create_mo_section( &
636 9366 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
637 9366 : CALL add_generic_openpmd_arguments(print_key)
638 9366 : CALL section_add_subsection(section, print_key)
639 9366 : CALL section_release(print_key)
640 :
641 9366 : CALL create_stm_section(print_key)
642 9366 : CALL section_add_subsection(section, print_key)
643 9366 : CALL section_release(print_key)
644 :
645 9366 : CALL create_wfn_mix_section(subsection)
646 9366 : CALL section_add_subsection(section, subsection)
647 9366 : CALL section_release(subsection)
648 :
649 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
650 : description="Write a TREXIO file to disk.", &
651 9366 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
652 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
653 : description="Body of Filename for the trexio file.", &
654 : usage="FILENAME {name}", default_c_val="TREXIO", &
655 9366 : type_of_var=char_t)
656 9366 : CALL section_add_keyword(subsection, keyword)
657 9366 : CALL keyword_release(keyword)
658 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
659 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
660 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
661 9366 : CALL section_add_keyword(subsection, keyword)
662 9366 : CALL keyword_release(keyword)
663 9366 : CALL section_add_subsection(section, subsection)
664 9366 : CALL section_release(subsection)
665 :
666 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
667 : description="Controls the printing of some gapw related information (debug).", &
668 9366 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
669 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
670 : description="If the printkey is activated controls if information on"// &
671 : " the projectors is printed.", &
672 9366 : print_level=debug_print_level, filename="__STD_OUT__")
673 9366 : CALL section_add_subsection(subsection, print_key)
674 9366 : CALL section_release(print_key)
675 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
676 : description="If the printkey is activated controls if information on rho0 is printed.", &
677 9366 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
678 9366 : CALL section_add_subsection(subsection, print_key)
679 9366 : CALL section_release(print_key)
680 9366 : CALL section_add_subsection(section, subsection)
681 9366 : CALL section_release(subsection)
682 :
683 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
684 : description="Controls the printing of dft control parameters.", &
685 9366 : print_level=medium_print_level, filename="__STD_OUT__")
686 9366 : CALL section_add_subsection(section, print_key)
687 9366 : CALL section_release(print_key)
688 :
689 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
690 : description="Controls the printing of kpoint information.", &
691 9366 : print_level=medium_print_level, filename="__STD_OUT__")
692 9366 : CALL section_add_subsection(section, print_key)
693 9366 : CALL section_release(print_key)
694 :
695 9366 : NULLIFY (subsection)
696 9366 : CALL create_bandstructure_section(subsection)
697 9366 : CALL section_add_subsection(section, subsection)
698 9366 : CALL section_release(subsection)
699 :
700 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
701 : description="Controls the checking and printing of an estimate "// &
702 : "of the overlap matrix condition number", &
703 9366 : print_level=debug_print_level, filename="__STD_OUT__")
704 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
705 : description="Calculate an estimate of the 1-norm condition number", &
706 9366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
707 9366 : CALL section_add_keyword(print_key, keyword)
708 9366 : CALL keyword_release(keyword)
709 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
710 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
711 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
712 9366 : CALL section_add_keyword(print_key, keyword)
713 9366 : CALL keyword_release(keyword)
714 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
715 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
716 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
717 9366 : CALL section_add_keyword(print_key, keyword)
718 9366 : CALL keyword_release(keyword)
719 9366 : CALL section_add_subsection(section, print_key)
720 9366 : CALL section_release(print_key)
721 :
722 : CALL create_e_density_section( &
723 : print_key, &
724 : "E_DENSITY_OPENPMD", &
725 : "openPMD", &
726 : [1, 1, 1], &
727 : "STRIDE 1 1 1", &
728 9366 : debug_print_level + 1)
729 9366 : CALL add_generic_openpmd_arguments(print_key)
730 9366 : CALL section_add_subsection(section, print_key)
731 9366 : CALL section_release(print_key)
732 :
733 9366 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
734 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
735 : description="append the cube files when they already exist", &
736 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
737 9366 : CALL section_add_keyword(print_key, keyword)
738 9366 : CALL keyword_release(keyword)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
741 : description="It activates the print out of exponents and coefficients for the"// &
742 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
743 : " The resulting core dansities are needed to compute the form factors."// &
744 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
745 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
746 : " In this case the keyword SOFT_DENSITY is enabled.", &
747 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
748 9366 : CALL section_add_keyword(print_key, keyword)
749 9366 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
752 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
753 9366 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
754 9366 : CALL section_add_keyword(print_key, keyword)
755 9366 : CALL keyword_release(keyword)
756 :
757 9366 : CALL section_add_subsection(section, print_key)
758 9366 : CALL section_release(print_key)
759 :
760 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
761 : description="Controls printing of cube files with "// &
762 : "the total density (electrons+atomic core). Note that "// &
763 : "the value of the total density is positive where the "// &
764 : "electron density dominates and negative where the core is. "// &
765 : "When GPW is enabled this will simply print the combined density "// &
766 : "of the valence electrons and charge-balanced core. In GAPW the "// &
767 : "electronic density (hard+soft plus a correction term) is printed "// &
768 : "together with the charge-balanced core density to produce a complete "// &
769 : "representation of the total density.", &
770 9366 : print_level=high_print_level, filename="")
771 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
772 : description="The stride (X,Y,Z) used to write the cube file "// &
773 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
774 : " 1 number valid for all components.", &
775 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
776 9366 : CALL section_add_keyword(print_key, keyword)
777 9366 : CALL keyword_release(keyword)
778 :
779 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
780 : description="append the cube files when they already exist", &
781 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
782 9366 : CALL section_add_keyword(print_key, keyword)
783 9366 : CALL keyword_release(keyword)
784 :
785 9366 : CALL section_add_subsection(section, print_key)
786 9366 : CALL section_release(print_key)
787 :
788 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
789 : description="Controls the printing of a cube file with eletrostatic"// &
790 : " potential generated by the total density (electrons+ions). It is"// &
791 : " valid only for QS with GPW formalism."// &
792 : " Note that by convention the potential has opposite sign than the expected physical one.", &
793 9366 : print_level=high_print_level, filename="")
794 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
795 : description="The stride (X,Y,Z) used to write the cube file "// &
796 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
797 : " 1 number valid for all components.", &
798 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
799 9366 : CALL section_add_keyword(print_key, keyword)
800 9366 : CALL keyword_release(keyword)
801 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
802 : description="append the cube files when they already exist", &
803 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
804 9366 : CALL section_add_keyword(print_key, keyword)
805 9366 : CALL keyword_release(keyword)
806 :
807 9366 : CALL section_add_subsection(section, print_key)
808 9366 : CALL section_release(print_key)
809 :
810 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
811 : description="Controls the printing of a cube file with external"// &
812 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
813 9366 : print_level=high_print_level, filename="")
814 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
815 : description="The stride (X,Y,Z) used to write the cube file "// &
816 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
817 : " 1 number valid for all components.", &
818 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
819 9366 : CALL section_add_keyword(print_key, keyword)
820 9366 : CALL keyword_release(keyword)
821 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
822 : description="append the cube files when they already exist", &
823 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
824 9366 : CALL section_add_keyword(print_key, keyword)
825 9366 : CALL keyword_release(keyword)
826 :
827 9366 : CALL section_add_subsection(section, print_key)
828 9366 : CALL section_release(print_key)
829 :
830 : ! Output of BQB volumetric files
831 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
832 : description="Controls the output of the electron density to the losslessly"// &
833 : " compressed BQB file format, see [Brehm2018]"// &
834 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
835 : " Currently does not work with changing cell vector (NpT ensemble).", &
836 : print_level=debug_print_level + 1, filename="", &
837 18732 : citations=[Brehm2018])
838 :
839 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
840 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
841 9366 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
842 9366 : CALL section_add_keyword(print_key, keyword)
843 9366 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
846 : description="Stores the step number and simulation time in the comment line of each BQB"// &
847 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
848 9366 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
849 9366 : CALL section_add_keyword(print_key, keyword)
850 9366 : CALL keyword_release(keyword)
851 :
852 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
853 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
854 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
855 9366 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
856 9366 : CALL section_add_keyword(print_key, keyword)
857 9366 : CALL keyword_release(keyword)
858 :
859 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
860 : description="Specify this keyword to overwrite the output BQB file if"// &
861 : " it already exists. By default, the data is appended to an existing file.", &
862 9366 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
863 9366 : CALL section_add_keyword(print_key, keyword)
864 9366 : CALL keyword_release(keyword)
865 :
866 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
867 : description="Controls how many previous steps are taken into account for extrapolation in"// &
868 : " compression. Use a value of 1 to compress the frames independently.", &
869 9366 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
870 9366 : CALL section_add_keyword(print_key, keyword)
871 9366 : CALL keyword_release(keyword)
872 :
873 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
874 : description="Allows to supply previously optimized compression parameters via a"// &
875 : " parameter key (alphanumeric character sequence starting with 'at')."// &
876 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
877 : " assume it is a variable name in the input", &
878 9366 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
879 9366 : CALL section_add_keyword(print_key, keyword)
880 9366 : CALL keyword_release(keyword)
881 :
882 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
883 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
884 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
885 : default_i_val=bqb_opt_quick, &
886 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
887 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
888 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
889 9366 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
890 9366 : CALL section_add_keyword(print_key, keyword)
891 9366 : CALL keyword_release(keyword)
892 :
893 9366 : CALL section_add_subsection(section, print_key)
894 9366 : CALL section_release(print_key)
895 :
896 : ! Voronoi Integration via LibVori
897 9366 : CALL create_print_voronoi_section(print_key)
898 9366 : CALL section_add_subsection(section, print_key)
899 9366 : CALL section_release(print_key)
900 :
901 : ! cube files for data generated by the implicit (generalized) Poisson solver
902 9366 : CALL create_implicit_psolver_section(subsection)
903 9366 : CALL section_add_subsection(section, subsection)
904 9366 : CALL section_release(subsection)
905 :
906 : ! ZMP adding the print section for the v_xc cube
907 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
908 : description="Controls the printing of a cube file with xc"// &
909 : " potential generated by the ZMP method (for the moment). It is"// &
910 : " valid only for QS with GPW formalism .", &
911 9366 : print_level=high_print_level, filename="")
912 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
913 : description="The stride (X,Y,Z) used to write the cube file "// &
914 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
915 : " 1 number valid for all components.", &
916 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
917 9366 : CALL section_add_keyword(print_key, keyword)
918 9366 : CALL keyword_release(keyword)
919 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
920 : description="append the cube files when they already exist", &
921 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
922 9366 : CALL section_add_keyword(print_key, keyword)
923 9366 : CALL keyword_release(keyword)
924 :
925 9366 : CALL section_add_subsection(section, print_key)
926 9366 : CALL section_release(print_key)
927 :
928 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
929 : description="Controls the printing of cube files with electric"// &
930 : " field generated by the total density (electrons+ions). It is"// &
931 : " valid only for QS with GPW formalism.", &
932 9366 : print_level=high_print_level, filename="")
933 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
934 : description="The stride (X,Y,Z) used to write the cube file "// &
935 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
936 : " 1 number valid for all components.", &
937 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
938 9366 : CALL section_add_keyword(print_key, keyword)
939 9366 : CALL keyword_release(keyword)
940 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
941 : description="append the cube files when they already exist", &
942 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
943 9366 : CALL section_add_keyword(print_key, keyword)
944 9366 : CALL keyword_release(keyword)
945 :
946 9366 : CALL section_add_subsection(section, print_key)
947 9366 : CALL section_release(print_key)
948 :
949 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
950 : "cube", &
951 9366 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
952 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
953 : description="append the cube files when they already exist", &
954 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
955 9366 : CALL section_add_keyword(print_key, keyword)
956 9366 : CALL keyword_release(keyword)
957 :
958 9366 : CALL section_add_subsection(section, print_key)
959 9366 : CALL section_release(print_key)
960 :
961 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
962 : "openPMD", &
963 9366 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
964 9366 : CALL add_generic_openpmd_arguments(print_key)
965 9366 : CALL section_add_subsection(section, print_key)
966 9366 : CALL section_release(print_key)
967 :
968 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
969 : description="Controls the printing of cube files with the local"// &
970 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
971 : " Meta and hybrid functionals are not possible.", &
972 9366 : print_level=debug_print_level, filename="")
973 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
974 : description="The stride (X,Y,Z) used to write the cube file "// &
975 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
976 : " 1 number valid for all components.", &
977 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
978 9366 : CALL section_add_keyword(print_key, keyword)
979 9366 : CALL keyword_release(keyword)
980 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
981 : description="append the cube files when they already exist", &
982 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
983 9366 : CALL section_add_keyword(print_key, keyword)
984 9366 : CALL keyword_release(keyword)
985 :
986 9366 : CALL section_add_subsection(section, print_key)
987 9366 : CALL section_release(print_key)
988 :
989 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
990 : description="Controls the printing of cube files with the local"// &
991 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
992 : " Meta and hybrid functionals are not possible.", &
993 9366 : print_level=debug_print_level, filename="")
994 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
995 : description="The stride (X,Y,Z) used to write the cube file "// &
996 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
997 : " 1 number valid for all components.", &
998 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
999 9366 : CALL section_add_keyword(print_key, keyword)
1000 9366 : CALL keyword_release(keyword)
1001 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1002 : description="append the cube files when they already exist", &
1003 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1004 9366 : CALL section_add_keyword(print_key, keyword)
1005 9366 : CALL keyword_release(keyword)
1006 :
1007 9366 : CALL section_add_subsection(section, print_key)
1008 9366 : CALL section_release(print_key)
1009 :
1010 9366 : CALL create_dos_section(print_key)
1011 9366 : CALL section_add_subsection(section, print_key)
1012 9366 : CALL section_release(print_key)
1013 :
1014 9366 : CALL create_pdos_section(print_key)
1015 9366 : CALL section_add_subsection(section, print_key)
1016 9366 : CALL section_release(print_key)
1017 :
1018 9366 : CALL create_wannier_section(print_key)
1019 9366 : CALL section_add_subsection(section, print_key)
1020 9366 : CALL section_release(print_key)
1021 :
1022 : !Printing of Moments
1023 9366 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1024 : CALL keyword_create( &
1025 : keyword, __LOCATION__, &
1026 : name="MAX_MOMENT", &
1027 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1028 : usage="MAX_MOMENT {integer}", &
1029 : repeats=.FALSE., &
1030 : n_var=1, &
1031 : type_of_var=integer_t, &
1032 9366 : default_i_val=1)
1033 9366 : CALL section_add_keyword(print_key, keyword)
1034 9366 : CALL keyword_release(keyword)
1035 : CALL keyword_create(keyword, __LOCATION__, &
1036 : name="MAGNETIC", &
1037 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1038 : usage="MAGNETIC yes", &
1039 : repeats=.FALSE., &
1040 : n_var=1, &
1041 : default_l_val=.FALSE., &
1042 9366 : lone_keyword_l_val=.TRUE.)
1043 9366 : CALL section_add_keyword(print_key, keyword)
1044 9366 : CALL keyword_release(keyword)
1045 : CALL keyword_create(keyword, __LOCATION__, &
1046 : name="VEL_REPRS", &
1047 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1048 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1049 : usage="VEL_REPRS yes", &
1050 : repeats=.FALSE., &
1051 : n_var=1, &
1052 : default_l_val=.FALSE., &
1053 9366 : lone_keyword_l_val=.TRUE.)
1054 9366 : CALL section_add_keyword(print_key, keyword)
1055 9366 : CALL keyword_release(keyword)
1056 : CALL keyword_create(keyword, __LOCATION__, &
1057 : name="COM_NL", &
1058 : description="Include non local commutator for velocity representations. "// &
1059 : "Necessary for origin independent results.", &
1060 : usage="COM_NL yes", &
1061 : repeats=.FALSE., &
1062 : n_var=1, &
1063 : default_l_val=.FALSE., &
1064 9366 : lone_keyword_l_val=.TRUE.)
1065 9366 : CALL section_add_keyword(print_key, keyword)
1066 9366 : CALL keyword_release(keyword)
1067 : CALL keyword_create(keyword, __LOCATION__, &
1068 : name="SECOND_REFERENCE_POINT", &
1069 : description="Use second reference point", &
1070 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1071 : repeats=.FALSE., &
1072 : n_var=1, &
1073 : default_l_val=.FALSE., &
1074 9366 : lone_keyword_l_val=.TRUE.)
1075 9366 : CALL section_add_keyword(print_key, keyword)
1076 9366 : CALL keyword_release(keyword)
1077 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1078 : variants=s2a("REF_2"), &
1079 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1080 : usage="REFERENCE_2 COM", &
1081 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1082 : enum_desc=s2a("Use Center of Mass", &
1083 : "Use Center of Atomic Charges", &
1084 : "Use User Defined Point (Keyword:REF_POINT)", &
1085 : "Use Origin of Coordinate System"), &
1086 : enum_i_vals=[use_mom_ref_com, &
1087 : use_mom_ref_coac, &
1088 : use_mom_ref_user, &
1089 : use_mom_ref_zero], &
1090 9366 : default_i_val=use_mom_ref_zero)
1091 9366 : CALL section_add_keyword(print_key, keyword)
1092 9366 : CALL keyword_release(keyword)
1093 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1094 : variants=s2a("REF_POINT_2"), &
1095 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1096 : usage="REFERENCE_POINT_2 x y z", &
1097 : repeats=.FALSE., &
1098 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1099 : type_of_var=real_t, &
1100 9366 : unit_str='bohr')
1101 9366 : CALL section_add_keyword(print_key, keyword)
1102 9366 : CALL keyword_release(keyword)
1103 9366 : CALL create_kpoint_set_section(subsection)
1104 9366 : CALL section_add_subsection(print_key, subsection)
1105 9366 : CALL section_release(subsection)
1106 9366 : CALL create_kpoints_section(subsection)
1107 9366 : CALL section_add_subsection(print_key, subsection)
1108 9366 : CALL section_release(subsection)
1109 9366 : CALL section_add_subsection(section, print_key)
1110 9366 : CALL section_release(print_key)
1111 :
1112 : ! Mulliken population analysis
1113 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1114 : description="Controls the printing of the Mulliken (spin) population analysis", &
1115 : print_level=medium_print_level, filename="__STD_OUT__", &
1116 9366 : common_iter_levels=1)
1117 : CALL keyword_create( &
1118 : keyword, __LOCATION__, &
1119 : name="PRINT_GOP", &
1120 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1121 : "and net charges", &
1122 : usage="PRINT_GOP yes", &
1123 : repeats=.FALSE., &
1124 : n_var=1, &
1125 : default_l_val=.FALSE., &
1126 9366 : lone_keyword_l_val=.TRUE.)
1127 9366 : CALL section_add_keyword(print_key, keyword)
1128 9366 : CALL keyword_release(keyword)
1129 : CALL keyword_create( &
1130 : keyword, __LOCATION__, &
1131 : name="PRINT_ALL", &
1132 : description="Print all information including the full net AO and overlap population matrix", &
1133 : usage="PRINT_ALL yes", &
1134 : repeats=.FALSE., &
1135 : n_var=1, &
1136 : default_l_val=.FALSE., &
1137 9366 : lone_keyword_l_val=.TRUE.)
1138 9366 : CALL section_add_keyword(print_key, keyword)
1139 9366 : CALL keyword_release(keyword)
1140 9366 : CALL section_add_subsection(section, print_key)
1141 9366 : CALL section_release(print_key)
1142 :
1143 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1144 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1145 : description="Controls the printing of the Lowdin (spin) population analysis", &
1146 : print_level=high_print_level, filename="__STD_OUT__", &
1147 9366 : common_iter_levels=1)
1148 : CALL keyword_create( &
1149 : keyword, __LOCATION__, &
1150 : name="PRINT_GOP", &
1151 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1152 : usage="PRINT_GOP yes", &
1153 : repeats=.FALSE., &
1154 : n_var=1, &
1155 : default_l_val=.FALSE., &
1156 9366 : lone_keyword_l_val=.TRUE.)
1157 9366 : CALL section_add_keyword(print_key, keyword)
1158 9366 : CALL keyword_release(keyword)
1159 : CALL keyword_create( &
1160 : keyword, __LOCATION__, &
1161 : name="PRINT_ALL", &
1162 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1163 : usage="PRINT_ALL yes", &
1164 : repeats=.FALSE., &
1165 : n_var=1, &
1166 : default_l_val=.FALSE., &
1167 9366 : lone_keyword_l_val=.TRUE.)
1168 9366 : CALL section_add_keyword(print_key, keyword)
1169 9366 : CALL keyword_release(keyword)
1170 9366 : CALL section_add_subsection(section, print_key)
1171 9366 : CALL section_release(print_key)
1172 :
1173 : ! Hirshfeld population analysis
1174 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1175 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1176 : print_level=medium_print_level, filename="__STD_OUT__", &
1177 9366 : common_iter_levels=1)
1178 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1179 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1180 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1181 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1182 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1183 9366 : CALL section_add_keyword(print_key, keyword)
1184 9366 : CALL keyword_release(keyword)
1185 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1186 : description="Type of shape function used for Hirshfeld partitioning.", &
1187 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1188 : default_i_val=shape_function_gaussian, &
1189 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1190 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1191 : "Atomic density expanded in multiple Gaussians"), &
1192 9366 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1193 9366 : CALL section_add_keyword(print_key, keyword)
1194 9366 : CALL keyword_release(keyword)
1195 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1196 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1197 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1198 : default_i_val=ref_charge_atomic, &
1199 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1200 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1201 9366 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1202 9366 : CALL section_add_keyword(print_key, keyword)
1203 9366 : CALL keyword_release(keyword)
1204 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1205 : description="Use user defined radii to generate Gaussians."// &
1206 : " These radii are defined by the keyword ATOMIC_RADII", &
1207 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1208 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1209 9366 : CALL section_add_keyword(print_key, keyword)
1210 9366 : CALL keyword_release(keyword)
1211 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1212 : description="Defines custom radii to setup the spherical Gaussians.", &
1213 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1214 : unit_str="angstrom", &
1215 9366 : type_of_var=real_t, n_var=-1)
1216 9366 : CALL section_add_keyword(print_key, keyword)
1217 9366 : CALL keyword_release(keyword)
1218 9366 : CALL section_add_subsection(section, print_key)
1219 9366 : CALL section_release(print_key)
1220 :
1221 : ! Print EEQ Charges
1222 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1223 : description="Controls the printing of the EEQ charges", &
1224 : print_level=debug_print_level, filename="__STD_OUT__", &
1225 : common_iter_levels=1, &
1226 37464 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1227 9366 : CALL section_add_subsection(section, print_key)
1228 9366 : CALL section_release(print_key)
1229 :
1230 : ! MAO (modified atomic orbital) analysis
1231 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1232 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1233 : print_level=debug_print_level, filename="__STD_OUT__", &
1234 : common_iter_levels=1, &
1235 28098 : citations=[Heinzmann1976, Ehrhardt1985])
1236 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1237 : description="Threshold for matrix elements in MAO determination.", &
1238 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1239 9366 : default_r_val=1.e-8_dp, type_of_var=real_t)
1240 9366 : CALL section_add_keyword(print_key, keyword)
1241 9366 : CALL keyword_release(keyword)
1242 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1243 : description="Basis set used to construct MAO's.", &
1244 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1245 : default_i_val=mao_basis_orb, &
1246 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1247 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1248 : "Read external basis (MAO)"), &
1249 9366 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1250 9366 : CALL section_add_keyword(print_key, keyword)
1251 9366 : CALL keyword_release(keyword)
1252 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1253 : description="Print out MAO reference basis.", &
1254 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1255 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1256 9366 : CALL section_add_keyword(print_key, keyword)
1257 9366 : CALL keyword_release(keyword)
1258 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1259 : description="Threshold for gradient in MAO optimization.", &
1260 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1261 9366 : default_r_val=1.e-4_dp, type_of_var=real_t)
1262 9366 : CALL section_add_keyword(print_key, keyword)
1263 9366 : CALL keyword_release(keyword)
1264 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1265 : description="Threshold for electron defect in MAO optimization.", &
1266 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1267 9366 : default_r_val=1.e-3_dp, type_of_var=real_t)
1268 9366 : CALL section_add_keyword(print_key, keyword)
1269 9366 : CALL keyword_release(keyword)
1270 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1271 : description="Maximum allowed iterations for MAO optimization.", &
1272 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1273 9366 : default_i_val=0, type_of_var=integer_t)
1274 9366 : CALL section_add_keyword(print_key, keyword)
1275 9366 : CALL keyword_release(keyword)
1276 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1277 : description="Neglect 3 atom terms in MAO analysis.", &
1278 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1279 9366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1280 9366 : CALL section_add_keyword(print_key, keyword)
1281 9366 : CALL keyword_release(keyword)
1282 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1283 : description="Threshold for printing of AB shared electron numbers.", &
1284 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1285 9366 : default_r_val=1.e-2_dp, type_of_var=real_t)
1286 9366 : CALL section_add_keyword(print_key, keyword)
1287 9366 : CALL keyword_release(keyword)
1288 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1289 : description="Threshold for printing of ABC shared electron numbers.", &
1290 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1291 9366 : default_r_val=1.e-5_dp, type_of_var=real_t)
1292 9366 : CALL section_add_keyword(print_key, keyword)
1293 9366 : CALL keyword_release(keyword)
1294 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1295 : description="Calculate atomic contributions to the unassigned charge.", &
1296 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1297 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1298 9366 : CALL section_add_keyword(print_key, keyword)
1299 9366 : CALL keyword_release(keyword)
1300 9366 : CALL section_add_subsection(section, print_key)
1301 9366 : CALL section_release(print_key)
1302 :
1303 : !Minimal localized basis analysis
1304 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1305 : description="Controls the printing of the minimal localized basis analysis", &
1306 : print_level=debug_print_level, filename="__STD_OUT__", &
1307 : common_iter_levels=1, &
1308 18732 : citations=[Lu2004])
1309 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1310 : description="Threshold for matrix elements in basis determination.", &
1311 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1312 9366 : default_r_val=1.e-8_dp, type_of_var=real_t)
1313 9366 : CALL section_add_keyword(print_key, keyword)
1314 9366 : CALL keyword_release(keyword)
1315 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1316 : description="Orthogonalize the localized minimal basis.", &
1317 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1318 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1319 9366 : CALL section_add_keyword(print_key, keyword)
1320 9366 : CALL keyword_release(keyword)
1321 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1322 : description="Calculate Mayer Bond Orders.", &
1323 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1324 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1325 9366 : CALL section_add_keyword(print_key, keyword)
1326 9366 : CALL keyword_release(keyword)
1327 :
1328 9366 : NULLIFY (sub_print_key)
1329 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1330 : description="Write the minimal basis on Cube files.", &
1331 9366 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1332 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1333 : description="The stride (X,Y,Z) used to write the cube file "// &
1334 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1335 : " 1 number valid for all components.", &
1336 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1337 9366 : CALL section_add_keyword(sub_print_key, keyword)
1338 9366 : CALL keyword_release(keyword)
1339 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1340 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1341 : "This keyword can be repeated several times "// &
1342 : "(useful if you have to specify many indexes).", &
1343 : usage="ATOM_LIST 1 2", &
1344 9366 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1345 9366 : CALL section_add_keyword(sub_print_key, keyword)
1346 9366 : CALL keyword_release(keyword)
1347 9366 : CALL section_add_subsection(print_key, sub_print_key)
1348 9366 : CALL section_release(sub_print_key)
1349 :
1350 9366 : NULLIFY (sub_print_key)
1351 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1352 : description="Write the minimal basis in Molden file format, for visualisation.", &
1353 9366 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1354 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1355 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1356 : usage="NDIGITS {int}", &
1357 9366 : default_i_val=3)
1358 9366 : CALL section_add_keyword(sub_print_key, keyword)
1359 9366 : CALL keyword_release(keyword)
1360 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1361 : description="Representation of Gaussian-type orbitals", &
1362 : default_i_val=gto_spherical, &
1363 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1364 : enum_desc=s2a( &
1365 : "Cartesian Gaussian orbitals. Use with caution", &
1366 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1367 9366 : enum_i_vals=[gto_cartesian, gto_spherical])
1368 9366 : CALL section_add_keyword(sub_print_key, keyword)
1369 9366 : CALL keyword_release(keyword)
1370 9366 : CALL section_add_subsection(print_key, sub_print_key)
1371 9366 : CALL section_release(sub_print_key)
1372 :
1373 9366 : CALL section_add_subsection(section, print_key)
1374 9366 : CALL section_release(print_key)
1375 :
1376 : !Energy Decomposition Analysis
1377 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1378 : description="Controls energy decomposition analysis", &
1379 : print_level=debug_print_level, filename="__STD_OUT__", &
1380 : common_iter_levels=1, &
1381 18732 : citations=[Eriksen2020])
1382 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1383 : description="Use reference orbitals in canonical form.", &
1384 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1385 9366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1386 9366 : CALL section_add_keyword(print_key, keyword)
1387 9366 : CALL keyword_release(keyword)
1388 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1389 : description="Don't localize the MOs.", &
1390 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1391 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1392 9366 : CALL section_add_keyword(print_key, keyword)
1393 9366 : CALL keyword_release(keyword)
1394 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1395 : description="Calculate detailed atomic decomposition energies.", &
1396 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1397 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1398 9366 : CALL section_add_keyword(print_key, keyword)
1399 9366 : CALL keyword_release(keyword)
1400 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1401 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1402 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1403 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1404 9366 : default_r_val=0.0_dp, type_of_var=real_t)
1405 9366 : CALL section_add_keyword(print_key, keyword)
1406 9366 : CALL keyword_release(keyword)
1407 :
1408 9366 : CALL section_add_subsection(section, print_key)
1409 9366 : CALL section_release(print_key)
1410 :
1411 : ! IAO (Intrinsic atomic orbital) analysis
1412 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1413 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1414 : print_level=debug_print_level, filename="__STD_OUT__", &
1415 : common_iter_levels=1, &
1416 18732 : citations=[Knizia2013])
1417 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1418 : description="Threshold for matrix inversion eigenvalues.", &
1419 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1420 9366 : default_r_val=0.0_dp, type_of_var=real_t)
1421 9366 : CALL section_add_keyword(print_key, keyword)
1422 9366 : CALL keyword_release(keyword)
1423 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1424 : description="Threshold in occupation for vectors included.", &
1425 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1426 9366 : default_r_val=0.0_dp, type_of_var=real_t)
1427 9366 : CALL section_add_keyword(print_key, keyword)
1428 9366 : CALL keyword_release(keyword)
1429 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1430 : description="Calculate atomic charges from IAO.", &
1431 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1432 9366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1433 9366 : CALL section_add_keyword(print_key, keyword)
1434 9366 : CALL keyword_release(keyword)
1435 : ! IAO_MOLDEN
1436 9366 : NULLIFY (sub_print_key)
1437 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1438 : description="Write the IAO basis in Molden file format, for visualisation.", &
1439 9366 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1440 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1441 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1442 : usage="NDIGITS {int}", &
1443 9366 : default_i_val=3)
1444 9366 : CALL section_add_keyword(sub_print_key, keyword)
1445 9366 : CALL keyword_release(keyword)
1446 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1447 : description="Representation of Gaussian-type orbitals", &
1448 : default_i_val=gto_spherical, &
1449 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1450 : enum_desc=s2a( &
1451 : "Cartesian Gaussian orbitals. Use with caution", &
1452 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1453 9366 : enum_i_vals=[gto_cartesian, gto_spherical])
1454 9366 : CALL section_add_keyword(sub_print_key, keyword)
1455 9366 : CALL keyword_release(keyword)
1456 9366 : CALL section_add_subsection(print_key, sub_print_key)
1457 9366 : CALL section_release(sub_print_key)
1458 : ! IAO_CUBES
1459 9366 : NULLIFY (sub_print_key)
1460 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1461 : description="Controls the printing of the IAO basis "// &
1462 : "as *.cube files.", &
1463 : print_level=high_print_level, common_iter_levels=1, &
1464 9366 : add_last=add_last_numeric, filename="")
1465 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1466 : description="The stride (X,Y,Z) used to write the cube file "// &
1467 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1468 : " 1 number valid for all components.", &
1469 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1470 9366 : CALL section_add_keyword(sub_print_key, keyword)
1471 9366 : CALL keyword_release(keyword)
1472 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1473 : description="append the cube files when they already exist", &
1474 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1475 9366 : CALL section_add_keyword(sub_print_key, keyword)
1476 9366 : CALL keyword_release(keyword)
1477 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1478 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1479 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1480 9366 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1481 9366 : CALL section_add_keyword(sub_print_key, keyword)
1482 9366 : CALL keyword_release(keyword)
1483 9366 : CALL section_add_subsection(print_key, sub_print_key)
1484 9366 : CALL section_release(sub_print_key)
1485 : ! One Center Expansion of IAO
1486 9366 : NULLIFY (sub_print_key)
1487 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1488 : description="Calculates single center expansion of IAOs ", &
1489 : print_level=high_print_level, common_iter_levels=1, &
1490 9366 : add_last=add_last_numeric, filename="")
1491 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1492 : description="Maximum l quantum number used in the expansion.", &
1493 9366 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1494 9366 : CALL section_add_keyword(sub_print_key, keyword)
1495 9366 : CALL keyword_release(keyword)
1496 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1497 : description="Max number of basis functions used in the expansion."// &
1498 : " Default is determined by the orbital basis set.", &
1499 9366 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1500 9366 : CALL section_add_keyword(sub_print_key, keyword)
1501 9366 : CALL keyword_release(keyword)
1502 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1503 : description="Append the OCE basis files when it already exists", &
1504 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1505 9366 : CALL section_add_keyword(sub_print_key, keyword)
1506 9366 : CALL keyword_release(keyword)
1507 9366 : CALL section_add_subsection(print_key, sub_print_key)
1508 9366 : CALL section_release(sub_print_key)
1509 : ! Intrinsic Bond orbitals
1510 9366 : NULLIFY (sub_print_key)
1511 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1512 : description="Calculate intrinsic bond orbitals using "// &
1513 : "localized MOs in IAO basis.", &
1514 : print_level=high_print_level, common_iter_levels=1, &
1515 9366 : add_last=add_last_numeric, filename="")
1516 :
1517 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1518 : description="Operator to be optimized for orbital localization", &
1519 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1520 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1521 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1522 : "Use Pipek-Mezey operator (order 4)", &
1523 : "Use L1 norm"), &
1524 9366 : default_i_val=do_iaoloc_pm2)
1525 9366 : CALL section_add_keyword(sub_print_key, keyword)
1526 9366 : CALL keyword_release(keyword)
1527 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1528 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1529 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1530 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1531 : enum_desc=s2a("Don't use energy localization.", &
1532 : "Use orbital energies for localization.", &
1533 : "Use occupation numbers for localization."), &
1534 9366 : default_i_val=do_iaoloc_enone)
1535 9366 : CALL section_add_keyword(sub_print_key, keyword)
1536 9366 : CALL keyword_release(keyword)
1537 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1538 : description="Weight given to energy localization, using f(e_i) function", &
1539 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1540 9366 : default_r_val=0.0_dp, type_of_var=real_t)
1541 9366 : CALL section_add_keyword(sub_print_key, keyword)
1542 9366 : CALL keyword_release(keyword)
1543 :
1544 : ! CHARGE CENTER AND SPREAD
1545 9366 : NULLIFY (subsection)
1546 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1547 : description="Calculation and printing of centers and spreads "// &
1548 : "of localized orbitals.", &
1549 : print_level=high_print_level, common_iter_levels=1, &
1550 9366 : add_last=add_last_numeric, filename="")
1551 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1552 : description="Use Berry phase position operator.", &
1553 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1554 9366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1555 9366 : CALL section_add_keyword(subsection, keyword)
1556 9366 : CALL keyword_release(keyword)
1557 9366 : CALL section_add_subsection(sub_print_key, subsection)
1558 9366 : CALL section_release(subsection)
1559 : ! IBO_MOLDEN
1560 9366 : NULLIFY (subsection)
1561 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1562 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1563 9366 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1564 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1565 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1566 : usage="NDIGITS {int}", &
1567 9366 : default_i_val=3)
1568 9366 : CALL section_add_keyword(subsection, keyword)
1569 9366 : CALL keyword_release(keyword)
1570 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1571 : description="Representation of Gaussian-type orbitals", &
1572 : default_i_val=gto_spherical, &
1573 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1574 : enum_desc=s2a( &
1575 : "Cartesian Gaussian orbitals. Use with caution", &
1576 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1577 9366 : enum_i_vals=[gto_cartesian, gto_spherical])
1578 9366 : CALL section_add_keyword(subsection, keyword)
1579 9366 : CALL keyword_release(keyword)
1580 9366 : CALL section_add_subsection(sub_print_key, subsection)
1581 9366 : CALL section_release(subsection)
1582 : ! IAO_CUBES
1583 9366 : NULLIFY (subsection)
1584 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1585 : description="Controls the printing of the IBO orbitals "// &
1586 : "as *.cube files.", &
1587 : print_level=high_print_level, common_iter_levels=1, &
1588 9366 : add_last=add_last_numeric, filename="")
1589 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1590 : description="The stride (X,Y,Z) used to write the cube file "// &
1591 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1592 : " 1 number valid for all components.", &
1593 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1594 9366 : CALL section_add_keyword(subsection, keyword)
1595 9366 : CALL keyword_release(keyword)
1596 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1597 : description="append the cube files when they already exist", &
1598 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1599 9366 : CALL section_add_keyword(subsection, keyword)
1600 9366 : CALL keyword_release(keyword)
1601 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1602 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1603 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1604 9366 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1605 9366 : CALL section_add_keyword(subsection, keyword)
1606 9366 : CALL keyword_release(keyword)
1607 9366 : CALL section_add_subsection(sub_print_key, subsection)
1608 9366 : CALL section_release(subsection)
1609 9366 : CALL section_add_subsection(print_key, sub_print_key)
1610 9366 : CALL section_release(sub_print_key)
1611 :
1612 9366 : CALL section_add_subsection(section, print_key)
1613 9366 : CALL section_release(print_key)
1614 : ! END OF IAO_ANALYSIS SECTION
1615 :
1616 : !DOS from density matrix
1617 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1618 : description="Controls the printing of the DOS from the density matrix. "// &
1619 : "This allows the calculation of the DOS even in density matrix based "// &
1620 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1621 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1622 : "Hartree-Fock NYI, values will be wrong. "// &
1623 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1624 : "Assumes absence of spin polarization (so far).", &
1625 : print_level=high_print_level, common_iter_levels=3, &
1626 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1627 9366 : add_last=add_last_numeric, filename="energy-windows")
1628 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1629 : description="The number of energy windows.", &
1630 : usage="N_WINDOWS 200", &
1631 9366 : default_i_val=100)
1632 9366 : CALL section_add_keyword(print_key, keyword)
1633 9366 : CALL keyword_release(keyword)
1634 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1635 : description="Filtering threshold for sparse matrix operations.", &
1636 : usage="EPS_FILTER 1.0E-6", &
1637 9366 : default_r_val=1.0E-14_dp)
1638 9366 : CALL section_add_keyword(print_key, keyword)
1639 9366 : CALL keyword_release(keyword)
1640 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1641 : description="Restricts the energy windows to states close to the fermi level", &
1642 : usage="RESTRICT_RANGE .TRUE.", &
1643 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1644 9366 : CALL section_add_keyword(print_key, keyword)
1645 9366 : CALL keyword_release(keyword)
1646 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1647 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1648 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1649 : usage="RANGE 1", &
1650 9366 : default_r_val=1.0_dp)
1651 9366 : CALL section_add_keyword(print_key, keyword)
1652 9366 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1654 : description="Print the energy windows to cube files", &
1655 : usage="PRINT_CUBES .TRUE.", &
1656 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1657 9366 : CALL section_add_keyword(print_key, keyword)
1658 9366 : CALL keyword_release(keyword)
1659 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1660 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1661 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1662 : " 1 number valid for all components.", &
1663 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1664 9366 : CALL section_add_keyword(print_key, keyword)
1665 9366 : CALL keyword_release(keyword)
1666 9366 : CALL section_add_subsection(section, print_key)
1667 9366 : CALL section_release(print_key)
1668 :
1669 : ! Hamiltonian in CSR format
1670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1671 : description="Write the KS matrix in CSR format into a file.", &
1672 9366 : print_level=debug_print_level, filename="")
1673 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1674 : description="Threshold on the absolute value of the elements to be printed out. "// &
1675 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1676 : "if the block contains at least one non-zero element.", &
1677 : usage="THRESHOLD {real}", &
1678 : repeats=.FALSE., &
1679 9366 : default_r_val=0.0_dp)
1680 9366 : CALL section_add_keyword(print_key, keyword)
1681 9366 : CALL keyword_release(keyword)
1682 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1683 : description="Print only the upper triangular part of the matrix. ", &
1684 : usage="UPPER_TRIANGULAR {logical}", &
1685 : repeats=.FALSE., &
1686 : default_l_val=.FALSE., &
1687 9366 : lone_keyword_l_val=.TRUE.)
1688 9366 : CALL section_add_keyword(print_key, keyword)
1689 9366 : CALL keyword_release(keyword)
1690 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1691 : description="Whether or not to generate the file in a binary format. ", &
1692 : usage="BINARY {logical}", &
1693 : repeats=.FALSE., &
1694 : default_l_val=.FALSE., &
1695 9366 : lone_keyword_l_val=.TRUE.)
1696 9366 : CALL section_add_keyword(print_key, keyword)
1697 9366 : CALL keyword_release(keyword)
1698 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1699 : description="Print the KS matrix in real-space instead of k-space.. ", &
1700 : usage="REAL_SPACE {logical}", &
1701 : repeats=.FALSE., &
1702 : default_l_val=.FALSE., &
1703 9366 : lone_keyword_l_val=.TRUE.)
1704 9366 : CALL section_add_keyword(print_key, keyword)
1705 9366 : CALL keyword_release(keyword)
1706 9366 : CALL section_add_subsection(section, print_key)
1707 9366 : CALL section_release(print_key)
1708 :
1709 : ! Overlap in CSR format
1710 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1711 : description="Write the overlap matrix in CSR format into a file.", &
1712 9366 : print_level=debug_print_level, filename="")
1713 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1714 : description="Threshold on the absolute value of the elements to be printed out. "// &
1715 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1716 : "if the block contains at least one non-zero element.", &
1717 : usage="THRESHOLD {real}", &
1718 : repeats=.FALSE., &
1719 9366 : default_r_val=0.0_dp)
1720 9366 : CALL section_add_keyword(print_key, keyword)
1721 9366 : CALL keyword_release(keyword)
1722 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1723 : description="Print only the upper triangular part of the matrix. ", &
1724 : usage="UPPER_TRIANGULAR {logical}", &
1725 : repeats=.FALSE., &
1726 : default_l_val=.FALSE., &
1727 9366 : lone_keyword_l_val=.TRUE.)
1728 9366 : CALL section_add_keyword(print_key, keyword)
1729 9366 : CALL keyword_release(keyword)
1730 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1731 : description="Whether or not to generate the file in a binary format. ", &
1732 : usage="BINARY {logical}", &
1733 : repeats=.FALSE., &
1734 : default_l_val=.FALSE., &
1735 9366 : lone_keyword_l_val=.TRUE.)
1736 9366 : CALL section_add_keyword(print_key, keyword)
1737 9366 : CALL keyword_release(keyword)
1738 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1739 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1740 : usage="REAL_SPACE {logical}", &
1741 : repeats=.FALSE., &
1742 : default_l_val=.FALSE., &
1743 9366 : lone_keyword_l_val=.TRUE.)
1744 9366 : CALL section_add_keyword(print_key, keyword)
1745 9366 : CALL keyword_release(keyword)
1746 9366 : CALL section_add_subsection(section, print_key)
1747 9366 : CALL section_release(print_key)
1748 :
1749 : ! Core Hamiltonian in CSR format
1750 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1751 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1752 9366 : print_level=debug_print_level, filename="")
1753 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1754 : description="Threshold on the absolute value of the elements to be printed out. "// &
1755 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1756 : "if the block contains at least one non-zero element.", &
1757 : usage="THRESHOLD {real}", &
1758 : repeats=.FALSE., &
1759 9366 : default_r_val=0.0_dp)
1760 9366 : CALL section_add_keyword(print_key, keyword)
1761 9366 : CALL keyword_release(keyword)
1762 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1763 : description="Print only the upper triangular part of the matrix. ", &
1764 : usage="UPPER_TRIANGULAR {logical}", &
1765 : repeats=.FALSE., &
1766 : default_l_val=.FALSE., &
1767 9366 : lone_keyword_l_val=.TRUE.)
1768 9366 : CALL section_add_keyword(print_key, keyword)
1769 9366 : CALL keyword_release(keyword)
1770 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1771 : description="Whether or not to generate the file in a binary format. ", &
1772 : usage="BINARY {logical}", &
1773 : repeats=.FALSE., &
1774 : default_l_val=.FALSE., &
1775 9366 : lone_keyword_l_val=.TRUE.)
1776 9366 : CALL section_add_keyword(print_key, keyword)
1777 9366 : CALL keyword_release(keyword)
1778 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1779 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1780 : usage="REAL_SPACE {logical}", &
1781 : repeats=.FALSE., &
1782 : default_l_val=.FALSE., &
1783 9366 : lone_keyword_l_val=.TRUE.)
1784 9366 : CALL section_add_keyword(print_key, keyword)
1785 9366 : CALL keyword_release(keyword)
1786 9366 : CALL section_add_subsection(section, print_key)
1787 9366 : CALL section_release(print_key)
1788 :
1789 : ! Density Matrix in CSR format
1790 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1791 : description="Write the density matrix in CSR format into a file.", &
1792 9366 : print_level=debug_print_level, filename="")
1793 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1794 : description="Threshold on the absolute value of the elements to be printed out. "// &
1795 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1796 : "if the block contains at least one non-zero element.", &
1797 : usage="THRESHOLD {real}", &
1798 : repeats=.FALSE., &
1799 9366 : default_r_val=0.0_dp)
1800 9366 : CALL section_add_keyword(print_key, keyword)
1801 9366 : CALL keyword_release(keyword)
1802 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1803 : description="Print only the upper triangular part of the matrix. ", &
1804 : usage="UPPER_TRIANGULAR {logical}", &
1805 : repeats=.FALSE., &
1806 : default_l_val=.FALSE., &
1807 9366 : lone_keyword_l_val=.TRUE.)
1808 9366 : CALL section_add_keyword(print_key, keyword)
1809 9366 : CALL keyword_release(keyword)
1810 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1811 : description="Whether or not to generate the file in a binary format. ", &
1812 : usage="BINARY {logical}", &
1813 : repeats=.FALSE., &
1814 : default_l_val=.FALSE., &
1815 9366 : lone_keyword_l_val=.TRUE.)
1816 9366 : CALL section_add_keyword(print_key, keyword)
1817 9366 : CALL keyword_release(keyword)
1818 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1819 : description="Print the density matrix in real-space instead of k-space.. ", &
1820 : usage="REAL_SPACE {logical}", &
1821 : repeats=.FALSE., &
1822 : default_l_val=.FALSE., &
1823 9366 : lone_keyword_l_val=.TRUE.)
1824 9366 : CALL section_add_keyword(print_key, keyword)
1825 9366 : CALL keyword_release(keyword)
1826 9366 : CALL section_add_subsection(section, print_key)
1827 9366 : CALL section_release(print_key)
1828 :
1829 : ! interaction adjacency matrix
1830 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1831 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1832 : "interaction between atoms (according to overlapping basis functions). The "// &
1833 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1834 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1835 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1836 9366 : print_level=debug_print_level, filename="")
1837 9366 : CALL section_add_subsection(section, print_key)
1838 9366 : CALL section_release(print_key)
1839 :
1840 : ! Xray diffraction
1841 : CALL cp_print_key_section_create( &
1842 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1843 : description="Calculate and print the coherent X-ray "// &
1844 : "diffraction spectrum", &
1845 : print_level=debug_print_level, &
1846 : filename="", &
1847 28098 : citations=[Krack2000, Krack2002])
1848 : CALL keyword_create( &
1849 : keyword, __LOCATION__, &
1850 : name="Q_MAX", &
1851 : variants=["Q_MAXIMUM"], &
1852 : description="Maximum Q value calculated for the spectrum", &
1853 : usage="Q_MAX {real}", &
1854 : repeats=.FALSE., &
1855 : n_var=1, &
1856 : type_of_var=real_t, &
1857 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1858 : unit_str="angstrom^-1"), &
1859 18732 : unit_str="angstrom^-1")
1860 9366 : CALL section_add_keyword(print_key, keyword)
1861 9366 : CALL keyword_release(keyword)
1862 9366 : CALL section_add_subsection(section, print_key)
1863 9366 : CALL section_release(print_key)
1864 :
1865 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1866 : description="Calculate and print the electric field gradients "// &
1867 : "at atomic positions", &
1868 : print_level=debug_print_level, &
1869 9366 : filename="__STD_OUT__")
1870 :
1871 : CALL keyword_create(keyword, __LOCATION__, &
1872 : name="INTERPOLATION", &
1873 : description="Use interpolation method from real space grid", &
1874 : usage="INTERPOLATION {logical}", &
1875 : repeats=.FALSE., &
1876 : n_var=1, &
1877 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1878 9366 : CALL section_add_keyword(print_key, keyword)
1879 9366 : CALL keyword_release(keyword)
1880 :
1881 : CALL keyword_create(keyword, __LOCATION__, &
1882 : name="GSPACE_SMOOTHING", &
1883 : description="Use a G-space smoothing function", &
1884 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1885 : repeats=.FALSE., &
1886 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1887 9366 : type_of_var=real_t)
1888 9366 : CALL section_add_keyword(print_key, keyword)
1889 9366 : CALL keyword_release(keyword)
1890 :
1891 : CALL keyword_create(keyword, __LOCATION__, &
1892 : name="DEBUG", &
1893 : description="Print additional debug output", &
1894 : usage="DEBUG {logical}", &
1895 : repeats=.FALSE., &
1896 : n_var=1, &
1897 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1898 9366 : CALL section_add_keyword(print_key, keyword)
1899 9366 : CALL keyword_release(keyword)
1900 :
1901 9366 : CALL create_gspace_interp_section(subsection)
1902 9366 : CALL section_add_subsection(print_key, subsection)
1903 9366 : CALL section_release(subsection)
1904 :
1905 9366 : CALL section_add_subsection(section, print_key)
1906 9366 : CALL section_release(print_key)
1907 :
1908 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1909 : description="Print the two quantities needed in the basis molopt generation:"// &
1910 : " total energy and condition number of the overlap matrix (S matrix)", &
1911 : print_level=debug_print_level, &
1912 9366 : filename="__STD_OUT__")
1913 9366 : CALL section_add_subsection(section, print_key)
1914 9366 : CALL section_release(print_key)
1915 :
1916 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1917 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1918 : " at atomic positions", &
1919 : print_level=debug_print_level, &
1920 9366 : filename="__STD_OUT__")
1921 :
1922 : CALL keyword_create(keyword, __LOCATION__, &
1923 : name="INTERACTION_RADIUS", &
1924 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1925 : usage="INTERACTION_RADIUS radius {real}", &
1926 : repeats=.FALSE., &
1927 : n_var=1, default_r_val=10._dp, &
1928 9366 : type_of_var=real_t)
1929 9366 : CALL section_add_keyword(print_key, keyword)
1930 9366 : CALL keyword_release(keyword)
1931 :
1932 9366 : CALL section_add_subsection(section, print_key)
1933 9366 : CALL section_release(print_key)
1934 :
1935 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1936 : description="Optimize the exponents of the LRI basis set", &
1937 : print_level=low_print_level, &
1938 9366 : filename="OPTIMIZED_LRI_BASIS")
1939 9366 : CALL section_add_subsection(section, print_key)
1940 9366 : CALL section_release(print_key)
1941 :
1942 : CALL cp_print_key_section_create( &
1943 : print_key, __LOCATION__, name="PLUS_U", &
1944 : description="Controls the printing for the DFT+U methods", &
1945 : print_level=high_print_level, &
1946 : filename="__STD_OUT__", &
1947 : each_iter_names=s2a("QS_SCF"), &
1948 : each_iter_values=[0], &
1949 28098 : citations=[Dudarev1997, Dudarev1998])
1950 9366 : CALL section_add_subsection(section, print_key)
1951 9366 : CALL section_release(print_key)
1952 :
1953 : CALL cp_print_key_section_create( &
1954 : print_key, __LOCATION__, name="CHARGEMOL", &
1955 : description="Write .wfx input file for Chargemol", &
1956 : print_level=debug_print_level + 1, &
1957 : filename="CHARGEMOL", &
1958 9366 : add_last=add_last_numeric)
1959 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1960 : description="Specifies the maximum number of backup copies.", &
1961 : usage="BACKUP_COPIES {int}", &
1962 9366 : default_i_val=1)
1963 9366 : CALL section_add_keyword(print_key, keyword)
1964 9366 : CALL keyword_release(keyword)
1965 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1966 : description="Write information about cell periodicity.", &
1967 : usage="PERIODIC {LOGICAL}", &
1968 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1969 9366 : CALL section_add_keyword(print_key, keyword)
1970 9366 : CALL keyword_release(keyword)
1971 9366 : CALL section_add_subsection(section, print_key)
1972 9366 : CALL section_release(print_key)
1973 :
1974 : CALL cp_print_key_section_create( &
1975 : print_key, __LOCATION__, name="SCCS", &
1976 : description="Controls the printing for the SCCS models", &
1977 : print_level=high_print_level, &
1978 : filename="__STD_OUT__", &
1979 : each_iter_names=s2a("QS_SCF"), &
1980 : each_iter_values=[0], &
1981 37464 : citations=[Fattebert2002, Andreussi2012, Yin2017])
1982 :
1983 9366 : NULLIFY (sub_print_key)
1984 :
1985 : CALL cp_print_key_section_create( &
1986 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1987 : description="Controls the printing of the cube files with "// &
1988 : "the norm of the density gradient |∇ρ| "// &
1989 : "used by the SCCS model.", &
1990 : print_level=debug_print_level, &
1991 : filename="", &
1992 : each_iter_names=s2a("QS_SCF"), &
1993 9366 : each_iter_values=[0])
1994 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1995 : description="The stride (X,Y,Z) used to write the cube file "// &
1996 : "(larger values result in smaller cube files). You can provide 3 "// &
1997 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1998 : n_var=-1, &
1999 : default_i_vals=[2, 2, 2], &
2000 : type_of_var=integer_t, &
2001 9366 : repeats=.FALSE.)
2002 9366 : CALL section_add_keyword(sub_print_key, keyword)
2003 9366 : CALL keyword_release(keyword)
2004 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2005 : description="Append the cube files when they already exist", &
2006 : default_l_val=.FALSE., &
2007 : lone_keyword_l_val=.TRUE., &
2008 9366 : repeats=.FALSE.)
2009 9366 : CALL section_add_keyword(sub_print_key, keyword)
2010 9366 : CALL keyword_release(keyword)
2011 9366 : CALL section_add_subsection(print_key, sub_print_key)
2012 9366 : CALL section_release(sub_print_key)
2013 :
2014 : CALL cp_print_key_section_create( &
2015 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2016 : description="Controls the printing of the cube files with "// &
2017 : "the dielectric function used by the SCCS model. "// &
2018 : "This function determines the cavity formed by a solute in "// &
2019 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2020 : print_level=debug_print_level, &
2021 : filename="", &
2022 : each_iter_names=s2a("QS_SCF"), &
2023 : each_iter_values=[0], &
2024 37464 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2025 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2026 : description="The stride (X,Y,Z) used to write the cube file "// &
2027 : "(larger values result in smaller cube files). You can provide 3 "// &
2028 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2029 : n_var=-1, &
2030 : default_i_vals=[2, 2, 2], &
2031 : type_of_var=integer_t, &
2032 9366 : repeats=.FALSE.)
2033 9366 : CALL section_add_keyword(sub_print_key, keyword)
2034 9366 : CALL keyword_release(keyword)
2035 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2036 : description="Append the cube files when they already exist", &
2037 : default_l_val=.FALSE., &
2038 : lone_keyword_l_val=.TRUE., &
2039 9366 : repeats=.FALSE.)
2040 9366 : CALL section_add_keyword(sub_print_key, keyword)
2041 9366 : CALL keyword_release(keyword)
2042 9366 : CALL section_add_subsection(print_key, sub_print_key)
2043 9366 : CALL section_release(sub_print_key)
2044 :
2045 : CALL cp_print_key_section_create( &
2046 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2047 : description="Controls the printing of the cube files with the "// &
2048 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2049 : print_level=debug_print_level, &
2050 : filename="", &
2051 : each_iter_names=s2a("QS_SCF"), &
2052 : each_iter_values=[0], &
2053 37464 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2054 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2055 : description="The stride (X,Y,Z) used to write the cube file "// &
2056 : "(larger values result in smaller cube files). You can provide 3 "// &
2057 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2058 : n_var=-1, &
2059 : default_i_vals=[2, 2, 2], &
2060 : type_of_var=integer_t, &
2061 9366 : repeats=.FALSE.)
2062 9366 : CALL section_add_keyword(sub_print_key, keyword)
2063 9366 : CALL keyword_release(keyword)
2064 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2065 : description="Append the cube files when they already exist", &
2066 : default_l_val=.FALSE., &
2067 : lone_keyword_l_val=.TRUE., &
2068 9366 : repeats=.FALSE.)
2069 9366 : CALL section_add_keyword(sub_print_key, keyword)
2070 9366 : CALL keyword_release(keyword)
2071 9366 : CALL section_add_subsection(print_key, sub_print_key)
2072 9366 : CALL section_release(sub_print_key)
2073 :
2074 : CALL cp_print_key_section_create( &
2075 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2076 : description="Controls the printing of the cube files with the "// &
2077 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2078 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2079 : print_level=debug_print_level, &
2080 : filename="", &
2081 : each_iter_names=s2a("QS_SCF"), &
2082 : each_iter_values=[0], &
2083 37464 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2084 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2085 : description="The stride (X,Y,Z) used to write the cube file "// &
2086 : "(larger values result in smaller cube files). You can provide 3 "// &
2087 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2088 : n_var=-1, &
2089 : default_i_vals=[2, 2, 2], &
2090 : type_of_var=integer_t, &
2091 9366 : repeats=.FALSE.)
2092 9366 : CALL section_add_keyword(sub_print_key, keyword)
2093 9366 : CALL keyword_release(keyword)
2094 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2095 : description="Append the cube files when they already exist", &
2096 : default_l_val=.FALSE., &
2097 : lone_keyword_l_val=.TRUE., &
2098 9366 : repeats=.FALSE.)
2099 9366 : CALL section_add_keyword(sub_print_key, keyword)
2100 9366 : CALL keyword_release(keyword)
2101 9366 : CALL section_add_subsection(print_key, sub_print_key)
2102 9366 : CALL section_release(sub_print_key)
2103 :
2104 : CALL cp_print_key_section_create( &
2105 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2106 : description="Controls the printing of the cube files with the "// &
2107 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2108 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2109 : print_level=debug_print_level, &
2110 : filename="", &
2111 : each_iter_names=s2a("QS_SCF"), &
2112 : each_iter_values=[0], &
2113 37464 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2114 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2115 : description="The stride (X,Y,Z) used to write the cube file "// &
2116 : "(larger values result in smaller cube files). You can provide 3 "// &
2117 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2118 : n_var=-1, &
2119 : default_i_vals=[2, 2, 2], &
2120 : type_of_var=integer_t, &
2121 9366 : repeats=.FALSE.)
2122 9366 : CALL section_add_keyword(sub_print_key, keyword)
2123 9366 : CALL keyword_release(keyword)
2124 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2125 : description="Append the cube files when they already exist", &
2126 : default_l_val=.FALSE., &
2127 : lone_keyword_l_val=.TRUE., &
2128 9366 : repeats=.FALSE.)
2129 9366 : CALL section_add_keyword(sub_print_key, keyword)
2130 9366 : CALL keyword_release(keyword)
2131 9366 : CALL section_add_subsection(print_key, sub_print_key)
2132 9366 : CALL section_release(sub_print_key)
2133 :
2134 9366 : CALL section_add_subsection(section, print_key)
2135 9366 : CALL section_release(print_key)
2136 :
2137 9366 : END SUBROUTINE create_print_dft_section
2138 :
2139 : ! **************************************************************************************************
2140 : !> \brief ...
2141 : !> \param section ...
2142 : !> \author JGH
2143 : ! **************************************************************************************************
2144 9366 : SUBROUTINE create_bandstructure_section(section)
2145 : TYPE(section_type), POINTER :: section
2146 :
2147 : TYPE(keyword_type), POINTER :: keyword
2148 : TYPE(section_type), POINTER :: subsection
2149 :
2150 9366 : CPASSERT(.NOT. ASSOCIATED(section))
2151 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2152 : description="Specifies the k-points used in band structure calculation.", &
2153 9366 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2154 :
2155 9366 : NULLIFY (keyword)
2156 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2157 : description="File name used for band structure", &
2158 : usage="FILE_NAME <filename>", default_c_val="", &
2159 9366 : type_of_var=char_t, n_var=1)
2160 9366 : CALL section_add_keyword(section, keyword)
2161 9366 : CALL keyword_release(keyword)
2162 :
2163 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2164 : variants=["ADDED_BANDS"], &
2165 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2166 18732 : default_i_val=0)
2167 9366 : CALL section_add_keyword(section, keyword)
2168 9366 : CALL keyword_release(keyword)
2169 :
2170 9366 : NULLIFY (subsection)
2171 9366 : CALL create_kpoint_set_section(subsection)
2172 9366 : CALL section_add_subsection(section, subsection)
2173 9366 : CALL section_release(subsection)
2174 :
2175 9366 : END SUBROUTINE create_bandstructure_section
2176 :
2177 28098 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2178 : TYPE(section_type), POINTER :: print_key
2179 :
2180 : TYPE(keyword_type), POINTER :: keyword
2181 28098 : NULLIFY (keyword)
2182 :
2183 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2184 : description="Filename extension for openPMD files, including the dot and "// &
2185 : "(for optionally activating file encoding) a file expansion pattern.", &
2186 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2187 28098 : type_of_var=char_t)
2188 28098 : CALL section_add_keyword(print_key, keyword)
2189 28098 : CALL keyword_release(keyword)
2190 :
2191 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2192 : description="Inline runtime config for openPMD output. Note that inline "// &
2193 : "specifications are subject to restrictions imposed by the input "// &
2194 : "file format, making this option useful only for very simple use cases. "// &
2195 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2196 28098 : default_c_val="{}", type_of_var=char_t)
2197 28098 : CALL section_add_keyword(print_key, keyword)
2198 28098 : CALL keyword_release(keyword)
2199 :
2200 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2201 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2202 28098 : type_of_var=char_t)
2203 28098 : CALL section_add_keyword(print_key, keyword)
2204 28098 : CALL keyword_release(keyword)
2205 :
2206 28098 : END SUBROUTINE add_generic_openpmd_arguments
2207 :
2208 : ! **************************************************************************************************
2209 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2210 : !> \param print_key ...
2211 : ! **************************************************************************************************
2212 18732 : SUBROUTINE create_mo_section( &
2213 : print_key, section_name, description, stride_default, stride_usage, &
2214 : print_level, do_write_keyname)
2215 :
2216 : TYPE(section_type), POINTER :: print_key
2217 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2218 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2219 : INTEGER, INTENT(IN) :: print_level
2220 :
2221 : TYPE(keyword_type), POINTER :: keyword
2222 :
2223 18732 : NULLIFY (keyword)
2224 :
2225 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2226 : description="Controls the printing of the molecular orbitals (MOs) as " &
2227 : //TRIM(ADJUSTL(description))// &
2228 : " files."// &
2229 : " It can be used during a Real Time calculation to print the MOs."// &
2230 : " In this case, the density corresponding to the time dependent MO is printed"// &
2231 : " instead of the wave-function.", &
2232 18732 : print_level=print_level, filename="")
2233 :
2234 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2235 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2236 : "(larger values result in smaller "// &
2237 : TRIM(ADJUSTL(description))// &
2238 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2239 : " 1 number valid for all components.", &
2240 18732 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2241 18732 : CALL section_add_keyword(print_key, keyword)
2242 18732 : CALL keyword_release(keyword)
2243 :
2244 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2245 : description="If the MO " &
2246 : //TRIM(ADJUSTL(description)) &
2247 : //" file should be written. If false, the eigenvalues are still computed."// &
2248 : " Can also be useful in combination with STM calculations", &
2249 18732 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2250 18732 : CALL section_add_keyword(print_key, keyword)
2251 18732 : CALL keyword_release(keyword)
2252 :
2253 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2254 : description="If the printkey is activated controls the number of lumos"// &
2255 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2256 18732 : default_i_val=0)
2257 18732 : CALL section_add_keyword(print_key, keyword)
2258 18732 : CALL keyword_release(keyword)
2259 :
2260 : CALL keyword_create( &
2261 : keyword, __LOCATION__, name="nhomo", &
2262 : description="If the printkey is activated controls the number of homos that dumped as "// &
2263 : TRIM(ADJUSTL(description))// &
2264 : " (-1=all),"// &
2265 : " eigenvalues are always all dumped", &
2266 18732 : default_i_val=1)
2267 18732 : CALL section_add_keyword(print_key, keyword)
2268 18732 : CALL keyword_release(keyword)
2269 :
2270 : CALL keyword_create( &
2271 : keyword, __LOCATION__, name="homo_list", &
2272 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2273 : " eigenvalues are always all dumped. It overrides nhomo.", &
2274 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2275 18732 : n_var=-1, repeats=.TRUE.)
2276 18732 : CALL section_add_keyword(print_key, keyword)
2277 18732 : CALL keyword_release(keyword)
2278 :
2279 18732 : END SUBROUTINE create_mo_section
2280 :
2281 18732 : SUBROUTINE create_e_density_section( &
2282 : print_key, section_name, description, stride_default, &
2283 : stride_usage, print_level)
2284 :
2285 : TYPE(section_type), POINTER :: print_key
2286 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2287 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2288 : INTEGER, INTENT(IN) :: print_level
2289 :
2290 : TYPE(keyword_type), POINTER :: keyword
2291 :
2292 18732 : NULLIFY (keyword)
2293 :
2294 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2295 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2296 : "the electronic density and, for LSD calculations, the spin density.", &
2297 18732 : print_level=print_level, filename="")
2298 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2299 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2300 : "(larger values result in smaller "// &
2301 : TRIM(ADJUSTL(description))// &
2302 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2303 : " 1 number valid for all components.", &
2304 18732 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2305 18732 : CALL section_add_keyword(print_key, keyword)
2306 18732 : CALL keyword_release(keyword)
2307 :
2308 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2309 : description="Which parts of the density to include. In GAPW the electronic density "// &
2310 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2311 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2312 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2313 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2314 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2315 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2316 : "only contain the valence electron density.", &
2317 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2318 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2319 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2320 : "Print (hard+soft) density. Only has an effect "// &
2321 : "if PAW atoms are present. NOTE: The total "// &
2322 : "in real space might exhibit unphysical features "// &
2323 : "like spikes due to the finite and thus "// &
2324 : "truncated g vector", &
2325 : "Print only the soft density"), &
2326 : enum_i_vals=[e_dens_total_hard_approx, &
2327 : e_dens_total_density, &
2328 : e_dens_soft_density], &
2329 18732 : default_i_val=e_dens_total_hard_approx)
2330 18732 : CALL section_add_keyword(print_key, keyword)
2331 18732 : CALL keyword_release(keyword)
2332 :
2333 18732 : END SUBROUTINE create_e_density_section
2334 :
2335 : ! **************************************************************************************************
2336 : !> \brief Helper to create ELF print sections (cube or openPMD)
2337 : !> \param print_key section handle (output)
2338 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2339 : !> \param description Either "cube" or "openPMD", for the descriptions.
2340 : !> \param stride_default default stride values
2341 : !> \param stride_usage usage string for stride
2342 : !> \param print_level print level
2343 : !> \param filename output filename (empty string for default)
2344 18732 : SUBROUTINE create_elf_print_section( &
2345 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2346 :
2347 : TYPE(section_type), POINTER :: print_key
2348 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2349 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2350 : INTEGER, INTENT(IN) :: print_level
2351 : TYPE(keyword_type), POINTER :: keyword
2352 :
2353 18732 : NULLIFY (keyword)
2354 :
2355 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2356 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2357 : " files with the electron localization function (ELF). "// &
2358 : "Note that the value of ELF is defined between 0 and 1: "// &
2359 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2360 18732 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2361 :
2362 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2363 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2364 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2365 18732 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2366 18732 : CALL section_add_keyword(print_key, keyword)
2367 18732 : CALL keyword_release(keyword)
2368 :
2369 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2370 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2371 18732 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2372 18732 : CALL section_add_keyword(print_key, keyword)
2373 18732 : CALL keyword_release(keyword)
2374 18732 : END SUBROUTINE create_elf_print_section
2375 :
2376 : ! **************************************************************************************************
2377 : !> \brief ...
2378 : !> \param print_key ...
2379 : ! **************************************************************************************************
2380 9366 : SUBROUTINE create_dos_section(print_key)
2381 :
2382 : TYPE(section_type), POINTER :: print_key
2383 :
2384 : TYPE(keyword_type), POINTER :: keyword
2385 :
2386 9366 : NULLIFY (keyword)
2387 :
2388 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2389 : description="Print Density of States (DOS) (only available states from SCF)", &
2390 9366 : print_level=debug_print_level, common_iter_levels=1, filename="")
2391 :
2392 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2393 : description="Append the DOS obtained at different iterations to the output file. "// &
2394 : "By default the file is overwritten", &
2395 : usage="APPEND", default_l_val=.FALSE., &
2396 9366 : lone_keyword_l_val=.TRUE.)
2397 9366 : CALL section_add_keyword(print_key, keyword)
2398 9366 : CALL keyword_release(keyword)
2399 :
2400 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2401 : description="Histogramm energy spacing.", &
2402 9366 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2403 9366 : CALL section_add_keyword(print_key, keyword)
2404 9366 : CALL keyword_release(keyword)
2405 :
2406 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2407 : description="Specify the number of digits used to print density and occupation", &
2408 9366 : default_i_val=4)
2409 9366 : CALL section_add_keyword(print_key, keyword)
2410 9366 : CALL keyword_release(keyword)
2411 :
2412 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2413 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2414 : "Works only for a k-point calculation", &
2415 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2416 9366 : n_var=3, type_of_var=integer_t)
2417 9366 : CALL section_add_keyword(print_key, keyword)
2418 9366 : CALL keyword_release(keyword)
2419 :
2420 9366 : END SUBROUTINE create_dos_section
2421 :
2422 : ! **************************************************************************************************
2423 : !> \brief ...
2424 : !> \param print_key ...
2425 : ! **************************************************************************************************
2426 37448 : SUBROUTINE create_pdos_section(print_key)
2427 :
2428 : TYPE(section_type), POINTER :: print_key
2429 :
2430 : TYPE(keyword_type), POINTER :: keyword
2431 : TYPE(section_type), POINTER :: subsection
2432 :
2433 37448 : NULLIFY (subsection)
2434 37448 : NULLIFY (keyword)
2435 :
2436 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2437 : description="Print out the DOS projected per kind and angular momentum ", &
2438 37448 : print_level=debug_print_level, common_iter_levels=1, filename="")
2439 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2440 : description="Print out PDOS distinguishing all angular momentum components.", &
2441 : usage="COMPONENTS", default_l_val=.FALSE., &
2442 37448 : lone_keyword_l_val=.TRUE.)
2443 37448 : CALL section_add_keyword(print_key, keyword)
2444 37448 : CALL keyword_release(keyword)
2445 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2446 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2447 : "By default the file is overwritten", &
2448 : usage="APPEND", default_l_val=.FALSE., &
2449 37448 : lone_keyword_l_val=.TRUE.)
2450 37448 : CALL section_add_keyword(print_key, keyword)
2451 37448 : CALL keyword_release(keyword)
2452 : CALL keyword_create( &
2453 : keyword, __LOCATION__, name="NLUMO", &
2454 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2455 : "CAUTION: Setting this value to be higher than the "// &
2456 : "number of states present may cause a Cholesky error."//newline// &
2457 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2458 37448 : usage="NLUMO integer", default_i_val=0)
2459 37448 : CALL section_add_keyword(print_key, keyword)
2460 37448 : CALL keyword_release(keyword)
2461 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2462 : variants=["OUT_EACH_MO"], &
2463 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2464 74896 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2465 37448 : CALL section_add_keyword(print_key, keyword)
2466 37448 : CALL keyword_release(keyword)
2467 :
2468 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2469 : description="Controls the printing of local PDOS, projected on subsets"// &
2470 : " of atoms given through lists", &
2471 37448 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2472 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2473 : description="Print out PDOS distinguishing all angular momentum components.", &
2474 : usage="COMPONENTS", default_l_val=.FALSE., &
2475 37448 : lone_keyword_l_val=.TRUE.)
2476 37448 : CALL section_add_keyword(subsection, keyword)
2477 37448 : CALL keyword_release(keyword)
2478 :
2479 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2480 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2481 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2482 37448 : n_var=-1, repeats=.TRUE.)
2483 37448 : CALL section_add_keyword(subsection, keyword)
2484 37448 : CALL keyword_release(keyword)
2485 :
2486 37448 : CALL section_add_subsection(print_key, subsection)
2487 37448 : CALL section_release(subsection)
2488 :
2489 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2490 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2491 : " the volume is defined in terms of position with respect to atoms in the lists", &
2492 37448 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2493 :
2494 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2495 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2496 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2497 37448 : n_var=-1, repeats=.TRUE.)
2498 37448 : CALL section_add_keyword(subsection, keyword)
2499 37448 : CALL keyword_release(keyword)
2500 :
2501 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2502 : description="range of positions in Cartesian direction x: all grid points within "// &
2503 : "this range from at least one atom of the list are considered", &
2504 37448 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2505 37448 : CALL section_add_keyword(subsection, keyword)
2506 37448 : CALL keyword_release(keyword)
2507 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2508 : description="range of positions in Cartesian direction y: all grid points within "// &
2509 : "this range from at least one atom of the list are considered", &
2510 37448 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2511 37448 : CALL section_add_keyword(subsection, keyword)
2512 37448 : CALL keyword_release(keyword)
2513 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2514 : description="range of positions in Cartesian direction z: all grid points within "// &
2515 : "this range from at least one atom of the list are considered", &
2516 37448 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2517 37448 : CALL section_add_keyword(subsection, keyword)
2518 37448 : CALL keyword_release(keyword)
2519 :
2520 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2521 : description="Only project states with the energy values in the given interval. "// &
2522 : "Default is all states.", &
2523 37448 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2524 37448 : CALL section_add_keyword(subsection, keyword)
2525 37448 : CALL keyword_release(keyword)
2526 :
2527 37448 : CALL section_add_subsection(print_key, subsection)
2528 37448 : CALL section_release(subsection)
2529 :
2530 37448 : END SUBROUTINE create_pdos_section
2531 :
2532 : ! **************************************************************************************************
2533 : !> \brief ...
2534 : !> \param print_key ...
2535 : ! **************************************************************************************************
2536 9366 : SUBROUTINE create_wannier_section(print_key)
2537 :
2538 : TYPE(section_type), POINTER :: print_key
2539 :
2540 : TYPE(keyword_type), POINTER :: keyword
2541 :
2542 9366 : NULLIFY (keyword)
2543 :
2544 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2545 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2546 9366 : print_level=debug_print_level, common_iter_levels=1, filename="")
2547 :
2548 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2549 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2550 : usage="SEED_NAME filename", default_c_val="wannier90", &
2551 9366 : n_var=1, type_of_var=char_t)
2552 9366 : CALL section_add_keyword(print_key, keyword)
2553 9366 : CALL keyword_release(keyword)
2554 :
2555 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2556 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2557 9366 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2558 9366 : CALL section_add_keyword(print_key, keyword)
2559 9366 : CALL keyword_release(keyword)
2560 :
2561 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2562 : variants=["ADDED_BANDS"], &
2563 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2564 18732 : default_i_val=0)
2565 9366 : CALL section_add_keyword(print_key, keyword)
2566 9366 : CALL keyword_release(keyword)
2567 :
2568 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2569 : description="List of Bands excluded in the Wannier calculation.", &
2570 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2571 9366 : type_of_var=integer_t)
2572 9366 : CALL section_add_keyword(print_key, keyword)
2573 9366 : CALL keyword_release(keyword)
2574 :
2575 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2576 : description="Number of Wannier functions to be calculated. ", &
2577 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2578 9366 : repeats=.TRUE., type_of_var=integer_t)
2579 9366 : CALL section_add_keyword(print_key, keyword)
2580 9366 : CALL keyword_release(keyword)
2581 :
2582 9366 : END SUBROUTINE create_wannier_section
2583 :
2584 : ! **************************************************************************************************
2585 : !> \brief ...
2586 : !> \param print_key ...
2587 : ! **************************************************************************************************
2588 9366 : SUBROUTINE create_stm_section(print_key)
2589 : TYPE(section_type), POINTER :: print_key
2590 :
2591 : TYPE(keyword_type), POINTER :: keyword
2592 :
2593 9366 : NULLIFY (keyword)
2594 :
2595 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2596 : description="Controls the printing of cubes for the generation of STM images.", &
2597 9366 : print_level=debug_print_level, filename="")
2598 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2599 : description="The stride (X,Y,Z) used to write the cube file "// &
2600 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2601 : " 1 number valid for all components.", &
2602 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2603 9366 : CALL section_add_keyword(print_key, keyword)
2604 9366 : CALL keyword_release(keyword)
2605 :
2606 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2607 : description="If the printkey is activated controls the number of additional lumos"// &
2608 : " that are computed to be able to reproduce STM images obtained"// &
2609 : " from positive bias (imaging unoccupied states)", &
2610 9366 : default_i_val=0)
2611 9366 : CALL section_add_keyword(print_key, keyword)
2612 9366 : CALL keyword_release(keyword)
2613 :
2614 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2615 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2616 : "Orbital densities are summed according to the bias energy. "// &
2617 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2618 : "While positive values sum states in the range [EF,EF+bias[. "// &
2619 : "If positive biases are used, sufficiently many unoccupied stated "// &
2620 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2621 9366 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2622 9366 : CALL section_add_keyword(print_key, keyword)
2623 9366 : CALL keyword_release(keyword)
2624 :
2625 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2626 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2627 : repeats=.TRUE., &
2628 : default_i_val=orb_s, &
2629 : usage="TH_TORB s dz2", &
2630 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2631 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2632 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2633 9366 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2634 9366 : CALL section_add_keyword(print_key, keyword)
2635 9366 : CALL keyword_release(keyword)
2636 :
2637 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2638 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2639 : " with STS experiments, where specific energy ranges are addressed, here"// &
2640 : " one can set a different reference energy."// &
2641 : " The energy range is anyway controlled by the BIAS", &
2642 9366 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2643 9366 : CALL section_add_keyword(print_key, keyword)
2644 9366 : CALL keyword_release(keyword)
2645 :
2646 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2647 : description="append the cube files when they already exist", &
2648 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2649 9366 : CALL section_add_keyword(print_key, keyword)
2650 9366 : CALL keyword_release(keyword)
2651 :
2652 9366 : END SUBROUTINE create_stm_section
2653 :
2654 : ! **************************************************************************************************
2655 : !> \brief ...
2656 : !> \param section ...
2657 : ! **************************************************************************************************
2658 9366 : SUBROUTINE create_wfn_mix_section(section)
2659 :
2660 : TYPE(section_type), POINTER :: section
2661 :
2662 : TYPE(keyword_type), POINTER :: keyword
2663 : TYPE(section_type), POINTER :: subsection
2664 :
2665 9366 : NULLIFY (subsection)
2666 9366 : NULLIFY (keyword)
2667 :
2668 9366 : CPASSERT(.NOT. ASSOCIATED(section))
2669 :
2670 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2671 : description="A section that allows manipulation of the MO coeffs, "// &
2672 : "e.g. for changing a ground state into an excited state. "// &
2673 : "Starting from a copy of the original MOs, changes can be made "// &
2674 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2675 : "This method is called after an SCF optimization or before an RTP run if "// &
2676 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2677 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2678 : "INITIAL_WFN=RESTART_WFN.", &
2679 9366 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2680 :
2681 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2682 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2683 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2684 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2685 : "keyword is not used.", &
2686 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2687 9366 : CALL section_add_keyword(section, keyword)
2688 9366 : CALL keyword_release(keyword)
2689 :
2690 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2691 : description="Update a result MO with with a linear combination of original MOs."// &
2692 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2693 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2694 9366 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2695 :
2696 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2697 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2698 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2699 9366 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2700 9366 : CALL section_add_keyword(subsection, keyword)
2701 9366 : CALL keyword_release(keyword)
2702 :
2703 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2704 : description="Specifies the MO according to "// &
2705 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2706 : "of MARK_STATES in MOLECULAR_STATES", &
2707 9366 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2708 9366 : CALL section_add_keyword(subsection, keyword)
2709 9366 : CALL keyword_release(keyword)
2710 :
2711 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2712 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2713 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2714 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2715 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2716 9366 : CALL section_add_keyword(subsection, keyword)
2717 9366 : CALL keyword_release(keyword)
2718 :
2719 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2720 : description="Spin of the MO (y) to be modified.", &
2721 : enum_c_vals=s2a("Alpha", "Beta"), &
2722 : enum_i_vals=[1, 2], & ! direct index in array
2723 : default_i_val=1, &
2724 9366 : enum_desc=s2a("Majority spin", "Minority spin"))
2725 9366 : CALL section_add_keyword(subsection, keyword)
2726 9366 : CALL keyword_release(keyword)
2727 :
2728 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2729 : description="Scaling factor of the result variable (a).", &
2730 9366 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2731 9366 : CALL section_add_keyword(subsection, keyword)
2732 9366 : CALL keyword_release(keyword)
2733 :
2734 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2735 : description="Index of the original MO (x). "// &
2736 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2737 : "the highest MO and to 3 for the highest MO-2. "// &
2738 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2739 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2740 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2741 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2742 : "Do not set to zero or negative values.", &
2743 9366 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2744 9366 : CALL section_add_keyword(subsection, keyword)
2745 9366 : CALL keyword_release(keyword)
2746 :
2747 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2748 : description="Specifies the MO according to "// &
2749 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2750 : "of MARK_STATES in MOLECULAR_STATES", &
2751 9366 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2752 9366 : CALL section_add_keyword(subsection, keyword)
2753 9366 : CALL keyword_release(keyword)
2754 :
2755 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2756 : description="Spin of the MO (x) to be modified.", &
2757 : enum_c_vals=s2a("Alpha", "Beta"), &
2758 : enum_i_vals=[1, 2], & ! direct index in array
2759 : default_i_val=1, &
2760 9366 : enum_desc=s2a("Majority spin", "Minority spin"))
2761 9366 : CALL section_add_keyword(subsection, keyword)
2762 9366 : CALL keyword_release(keyword)
2763 :
2764 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2765 : description="Scaling factor of the original variable (b).", &
2766 9366 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2767 9366 : CALL section_add_keyword(subsection, keyword)
2768 9366 : CALL keyword_release(keyword)
2769 :
2770 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2771 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2772 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2773 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2774 : usage="ORIG_TYPE OCCUPIED", &
2775 : default_i_val=wfn_mix_orig_occ, &
2776 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2777 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2778 : "The original MO is taken from the result of additional MOs calculated a "// &
2779 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2780 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2781 : "ORIG_EXT_FILE_NAME to define its name."), &
2782 9366 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2783 9366 : CALL section_add_keyword(subsection, keyword)
2784 9366 : CALL keyword_release(keyword)
2785 :
2786 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2787 : description="Name of the wavefunction file to read the original MO from. "// &
2788 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2789 : "If no file is specified, the run will crash. "// &
2790 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2791 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2792 : "from the SCF cycle.", &
2793 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2794 9366 : default_lc_val="EMPTY")
2795 9366 : CALL section_add_keyword(subsection, keyword)
2796 9366 : CALL keyword_release(keyword)
2797 :
2798 9366 : CALL section_add_subsection(section, subsection)
2799 9366 : CALL section_release(subsection)
2800 :
2801 9366 : END SUBROUTINE create_wfn_mix_section
2802 :
2803 : ! **************************************************************************************************
2804 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2805 : !> \param section the section to be created
2806 : !> \par History
2807 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2808 : !> \author Mohammad Hossein Bani-Hashemian
2809 : ! **************************************************************************************************
2810 9366 : SUBROUTINE create_implicit_psolver_section(section)
2811 : TYPE(section_type), POINTER :: section
2812 :
2813 : TYPE(keyword_type), POINTER :: keyword
2814 : TYPE(section_type), POINTER :: print_key
2815 :
2816 9366 : CPASSERT(.NOT. ASSOCIATED(section))
2817 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2818 : description="Controls printing of cube files for data from the implicit "// &
2819 : "(generalized) Poisson solver.", &
2820 : citations=[BaniHashemian2016], &
2821 18732 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2822 :
2823 9366 : NULLIFY (keyword, print_key)
2824 :
2825 : ! dielectric constant function
2826 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2827 : description="Controls the printing of a cube file with dielectric constant from "// &
2828 : "the implicit (generalized) Poisson solver.", &
2829 9366 : print_level=high_print_level, filename="")
2830 :
2831 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2832 : description="The stride (X,Y,Z) used to write the cube file "// &
2833 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2834 : " 1 number valid for all components.", &
2835 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2836 9366 : CALL section_add_keyword(print_key, keyword)
2837 9366 : CALL keyword_release(keyword)
2838 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2839 : description="append the cube files when they already exist", &
2840 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2841 9366 : CALL section_add_keyword(print_key, keyword)
2842 9366 : CALL keyword_release(keyword)
2843 :
2844 9366 : CALL section_add_subsection(section, print_key)
2845 9366 : CALL section_release(print_key)
2846 :
2847 : ! dirichlet type constraints
2848 : CALL cp_print_key_section_create( &
2849 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2850 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2851 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2852 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2853 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2854 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2855 : " switched off.", &
2856 9366 : print_level=high_print_level, filename="")
2857 :
2858 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2859 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2860 : "generates cube files as many as the total number of tiles.", &
2861 : usage="TILE_CUBES <logical>", &
2862 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2863 9366 : CALL section_add_keyword(print_key, keyword)
2864 9366 : CALL keyword_release(keyword)
2865 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2866 : description="The stride (X,Y,Z) used to write the cube file "// &
2867 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2868 : " 1 number valid for all components.", &
2869 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2870 9366 : CALL section_add_keyword(print_key, keyword)
2871 9366 : CALL keyword_release(keyword)
2872 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2873 : description="append the cube files when they already exist", &
2874 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2875 9366 : CALL section_add_keyword(print_key, keyword)
2876 9366 : CALL keyword_release(keyword)
2877 :
2878 9366 : CALL section_add_subsection(section, print_key)
2879 9366 : CALL section_release(print_key)
2880 :
2881 : ! charge introduced by Lagrange multipliers
2882 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2883 : description="Controls the printing of cube files with penalty charges induced to "// &
2884 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2885 9366 : print_level=high_print_level, filename="")
2886 :
2887 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2888 : description="The stride (X,Y,Z) used to write the cube file "// &
2889 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2890 : " 1 number valid for all components.", &
2891 9366 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2892 9366 : CALL section_add_keyword(print_key, keyword)
2893 9366 : CALL keyword_release(keyword)
2894 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2895 : description="append the cube files when they already exist", &
2896 9366 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2897 9366 : CALL section_add_keyword(print_key, keyword)
2898 9366 : CALL keyword_release(keyword)
2899 :
2900 9366 : CALL section_add_subsection(section, print_key)
2901 9366 : CALL section_release(print_key)
2902 :
2903 9366 : END SUBROUTINE create_implicit_psolver_section
2904 :
2905 : ! **************************************************************************************************
2906 : !> \brief creates the interpolation section for the periodic QM/MM
2907 : !> \param section ...
2908 : !> \author tlaino
2909 : ! **************************************************************************************************
2910 9366 : SUBROUTINE create_gspace_interp_section(section)
2911 : TYPE(section_type), POINTER :: section
2912 :
2913 : TYPE(keyword_type), POINTER :: keyword
2914 : TYPE(section_type), POINTER :: print_key
2915 :
2916 9366 : CPASSERT(.NOT. ASSOCIATED(section))
2917 : CALL section_create(section, __LOCATION__, name="interpolator", &
2918 : description="controls the interpolation for the G-space term", &
2919 9366 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2920 :
2921 9366 : NULLIFY (keyword, print_key)
2922 :
2923 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2924 : description="the approximate inverse to use to get the starting point"// &
2925 : " for the linear solver of the spline3 methods", &
2926 : usage="aint_precond copy", &
2927 : default_i_val=precond_spl3_aint, &
2928 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2929 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2930 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2931 9366 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2932 9366 : CALL section_add_keyword(section, keyword)
2933 9366 : CALL keyword_release(keyword)
2934 :
2935 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2936 : description="The preconditioner used"// &
2937 : " for the linear solver of the spline3 methods", &
2938 : usage="precond copy", &
2939 : default_i_val=precond_spl3_3, &
2940 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2941 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2942 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2943 9366 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2944 9366 : CALL section_add_keyword(section, keyword)
2945 9366 : CALL keyword_release(keyword)
2946 :
2947 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2948 : description="accuracy on the solution for spline3 the interpolators", &
2949 9366 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2950 9366 : CALL section_add_keyword(section, keyword)
2951 9366 : CALL keyword_release(keyword)
2952 :
2953 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2954 : description="accuracy on the residual for spline3 the interpolators", &
2955 9366 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2956 9366 : CALL section_add_keyword(section, keyword)
2957 9366 : CALL keyword_release(keyword)
2958 :
2959 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2960 : variants=['maxiter'], &
2961 : description="the maximum number of iterations", &
2962 18732 : usage="max_iter 200", default_i_val=100)
2963 9366 : CALL section_add_keyword(section, keyword)
2964 9366 : CALL keyword_release(keyword)
2965 :
2966 9366 : NULLIFY (print_key)
2967 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2968 : description="if convergence information about the linear solver"// &
2969 : " of the spline methods should be printed", &
2970 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2971 : each_iter_values=[10], filename="__STD_OUT__", &
2972 9366 : add_last=add_last_numeric)
2973 9366 : CALL section_add_subsection(section, print_key)
2974 9366 : CALL section_release(print_key)
2975 :
2976 9366 : END SUBROUTINE create_gspace_interp_section
2977 :
2978 : END MODULE input_cp2k_print_dft
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