Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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, dmft_model, 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 : hf_model, 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, rsdft_model, &
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 : USE input_cp2k_loc, ONLY: create_localize_section, &
123 : print_wanniers
124 : USE input_cp2k_ls, ONLY: create_ls_scf_section
125 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
126 : create_neighbor_lists_section
127 : USE input_cp2k_poisson, ONLY: create_poisson_section
128 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
129 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
130 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
131 : create_xtb_control_section
132 : USE input_cp2k_transport, ONLY: create_transport_section
133 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
134 : USE input_cp2k_scf, ONLY: create_scf_section, &
135 : create_cdft_control_section
136 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
137 : create_xc_section
138 : USE input_keyword_types, ONLY: keyword_create, &
139 : keyword_release, &
140 : keyword_type
141 : USE input_section_types, ONLY: section_add_keyword, &
142 : section_add_subsection, &
143 : section_create, &
144 : section_release, &
145 : section_type
146 : USE input_val_types, ONLY: char_t, &
147 : integer_t, &
148 : lchar_t, &
149 : logical_t, &
150 : real_t
151 : USE kinds, ONLY: dp
152 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
153 : do_pw_grid_blocked_free, &
154 : do_pw_grid_blocked_true
155 : USE pw_spline_utils, ONLY: no_precond, &
156 : precond_spl3_1, &
157 : precond_spl3_2, &
158 : precond_spl3_3, &
159 : precond_spl3_aint, &
160 : precond_spl3_aint2
161 : USE qs_density_mixing_types, ONLY: create_mixing_section
162 : USE qs_fb_input, ONLY: create_filtermatrix_section
163 : USE qs_mom_types, ONLY: create_mom_section
164 : USE string_utilities, ONLY: newline, &
165 : s2a
166 : #include "./base/base_uses.f90"
167 :
168 : IMPLICIT NONE
169 : PRIVATE
170 :
171 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
172 :
173 : PUBLIC :: create_print_dft_section, create_pdos_section
174 :
175 : CONTAINS
176 :
177 : ! **************************************************************************************************
178 : !> \brief Create the print dft section
179 : !> \param section the section to create
180 : !> \author teo
181 : ! **************************************************************************************************
182 9254 : SUBROUTINE create_print_dft_section(section)
183 : TYPE(section_type), POINTER :: section
184 :
185 : TYPE(keyword_type), POINTER :: keyword
186 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
187 :
188 9254 : CPASSERT(.NOT. ASSOCIATED(section))
189 : CALL section_create(section, __LOCATION__, name="PRINT", &
190 : description="Section of possible print options in DFT code.", &
191 9254 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
192 :
193 9254 : NULLIFY (print_key, keyword, subsection)
194 :
195 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
196 : description="Controls the printing of the banner of the MM program", &
197 9254 : print_level=silent_print_level, filename="__STD_OUT__")
198 9254 : CALL section_add_subsection(section, print_key)
199 9254 : CALL section_release(print_key)
200 :
201 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
202 : description="Controls the printing of a file with all basis sets used.", &
203 9254 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
204 9254 : CALL section_add_subsection(section, print_key)
205 9254 : CALL section_release(print_key)
206 :
207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
208 : description="Controls the printing of the kinetic energy", &
209 9254 : print_level=high_print_level, filename="__STD_OUT__")
210 9254 : CALL section_add_subsection(section, print_key)
211 9254 : CALL section_release(print_key)
212 :
213 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
214 : description="Print all derivatives after the DFT calculation", &
215 9254 : print_level=high_print_level, filename="__STD_OUT__")
216 : CALL keyword_create(keyword, __LOCATION__, &
217 : name="ndigits", &
218 : description="Specify the number of digits used to print derivatives", &
219 9254 : default_i_val=6)
220 9254 : CALL section_add_keyword(print_key, keyword)
221 9254 : CALL keyword_release(keyword)
222 :
223 9254 : CALL section_add_subsection(section, print_key)
224 9254 : CALL section_release(print_key)
225 :
226 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
227 : description="Controls the printing of the neighbor lists", &
228 9254 : print_level=debug_print_level, filename="", unit_str="angstrom")
229 : CALL keyword_create(keyword, __LOCATION__, &
230 : name="sab_orb", &
231 : description="Activates the printing of the orbital "// &
232 : "orbital neighbor lists, "// &
233 : "i.e. the overlap neighbor lists", &
234 : default_l_val=.FALSE., &
235 9254 : lone_keyword_l_val=.TRUE.)
236 9254 : CALL section_add_keyword(print_key, keyword)
237 9254 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, &
240 : name="sab_aux_fit", &
241 : description="Activates the printing of the orbital "// &
242 : "orbital neighbor lists wavefunction fitting basis, "// &
243 : "i.e. the overlap neighbor lists", &
244 : default_l_val=.FALSE., &
245 9254 : lone_keyword_l_val=.TRUE.)
246 9254 : CALL section_add_keyword(print_key, keyword)
247 9254 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, &
250 : name="sab_aux_fit_vs_orb", &
251 : description="Activates the printing of the orbital "// &
252 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
253 : "and the orbital basis, i.e. the overlap neighbor lists", &
254 : default_l_val=.FALSE., &
255 9254 : lone_keyword_l_val=.TRUE.)
256 9254 : CALL section_add_keyword(print_key, keyword)
257 9254 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, &
260 : name="sab_scp", &
261 : description="Activates the printing of the vdW SCP "// &
262 : "neighbor lists ", &
263 : default_l_val=.FALSE., &
264 9254 : lone_keyword_l_val=.TRUE.)
265 9254 : CALL section_add_keyword(print_key, keyword)
266 9254 : CALL keyword_release(keyword)
267 :
268 : CALL keyword_create(keyword, __LOCATION__, &
269 : name="sab_vdw", &
270 : description="Activates the printing of the vdW "// &
271 : "neighbor lists (from DFT, DFTB, SE), "// &
272 : "i.e. the dispersion neighbor lists", &
273 : default_l_val=.FALSE., &
274 9254 : lone_keyword_l_val=.TRUE.)
275 9254 : CALL section_add_keyword(print_key, keyword)
276 9254 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, &
279 : name="sab_cn", &
280 : description="Activates the printing of the "// &
281 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
282 : default_l_val=.FALSE., &
283 9254 : lone_keyword_l_val=.TRUE.)
284 9254 : CALL section_add_keyword(print_key, keyword)
285 9254 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, &
288 : name="sac_ae", &
289 : description="Activates the printing of the orbital "// &
290 : "nuclear attraction neighbor lists (erfc potential)", &
291 : default_l_val=.FALSE., &
292 9254 : lone_keyword_l_val=.TRUE.)
293 9254 : CALL section_add_keyword(print_key, keyword)
294 9254 : CALL keyword_release(keyword)
295 :
296 : CALL keyword_create(keyword, __LOCATION__, &
297 : name="sac_ppl", &
298 : description="Activates the printing of the orbital "// &
299 : "GTH-PPL neighbor lists (local part of the "// &
300 : "Goedecker-Teter-Hutter pseudo potentials)", &
301 : default_l_val=.FALSE., &
302 9254 : lone_keyword_l_val=.TRUE.)
303 9254 : CALL section_add_keyword(print_key, keyword)
304 9254 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, &
307 : name="sap_ppnl", &
308 : description="Activates the printing of the orbital "// &
309 : "GTH-PPNL neighbor lists (non-local part of the "// &
310 : "Goedecker-Teter-Hutter pseudo potentials)", &
311 : default_l_val=.FALSE., &
312 9254 : lone_keyword_l_val=.TRUE.)
313 9254 : CALL section_add_keyword(print_key, keyword)
314 9254 : CALL keyword_release(keyword)
315 :
316 : CALL keyword_create(keyword, __LOCATION__, &
317 : name="sap_oce", &
318 : description="Activates the printing of the orbital "// &
319 : "PAW-projector neighbor lists (only GAPW)", &
320 : default_l_val=.FALSE., &
321 9254 : lone_keyword_l_val=.TRUE.)
322 9254 : CALL section_add_keyword(print_key, keyword)
323 9254 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, &
326 : name="sab_se", &
327 : description="Activates the printing of the two-center "// &
328 : "neighbor lists for Coulomb type interactions in NDDO ", &
329 : default_l_val=.FALSE., &
330 9254 : lone_keyword_l_val=.TRUE.)
331 9254 : CALL section_add_keyword(print_key, keyword)
332 9254 : CALL keyword_release(keyword)
333 :
334 : CALL keyword_create(keyword, __LOCATION__, &
335 : name="sab_lrc", &
336 : description="Activates the printing of the long-range SE correction "// &
337 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
338 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
339 9254 : CALL section_add_keyword(print_key, keyword)
340 9254 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, &
343 : name="sab_tbe", &
344 : description="Activates the printing of the DFTB Ewald "// &
345 : "neighbor lists ", &
346 : default_l_val=.FALSE., &
347 9254 : lone_keyword_l_val=.TRUE.)
348 9254 : CALL section_add_keyword(print_key, keyword)
349 9254 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, &
352 : name="sab_xtbe", &
353 : description="Activates the printing of the xTB sr-Coulomb "// &
354 : "neighbor lists ", &
355 : default_l_val=.FALSE., &
356 9254 : lone_keyword_l_val=.TRUE.)
357 9254 : CALL section_add_keyword(print_key, keyword)
358 9254 : CALL keyword_release(keyword)
359 :
360 : CALL keyword_create(keyword, __LOCATION__, &
361 : name="sab_core", &
362 : description="Activates the printing of core interaction "// &
363 : "neighbor lists ", &
364 : default_l_val=.FALSE., &
365 9254 : lone_keyword_l_val=.TRUE.)
366 9254 : CALL section_add_keyword(print_key, keyword)
367 9254 : CALL keyword_release(keyword)
368 :
369 : CALL keyword_create(keyword, __LOCATION__, &
370 : name="sab_xb", &
371 : description="Activates the printing of XB interaction from (xTB) "// &
372 : "neighbor lists ", &
373 : default_l_val=.FALSE., &
374 9254 : lone_keyword_l_val=.TRUE.)
375 9254 : CALL section_add_keyword(print_key, keyword)
376 9254 : CALL keyword_release(keyword)
377 :
378 : CALL keyword_create(keyword, __LOCATION__, &
379 : name="sab_xtb_nonbond", &
380 : description="Activates the printing of nonbonded interaction from (xTB) "// &
381 : "neighbor lists ", &
382 : default_l_val=.FALSE., &
383 9254 : lone_keyword_l_val=.TRUE.)
384 9254 : CALL section_add_keyword(print_key, keyword)
385 9254 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create(keyword, __LOCATION__, &
388 : name="soo_list", &
389 : description="Activates the printing of RI orbital-orbital "// &
390 : "neighbor lists ", &
391 : default_l_val=.FALSE., &
392 9254 : lone_keyword_l_val=.TRUE.)
393 9254 : CALL section_add_keyword(print_key, keyword)
394 9254 : CALL keyword_release(keyword)
395 :
396 : CALL keyword_create(keyword, __LOCATION__, &
397 : name="sip_list", &
398 : description="Activates the printing of RI basis-projector interaction "// &
399 : "neighbor lists ", &
400 : default_l_val=.FALSE., &
401 9254 : lone_keyword_l_val=.TRUE.)
402 9254 : CALL section_add_keyword(print_key, keyword)
403 9254 : CALL keyword_release(keyword)
404 :
405 9254 : CALL section_add_subsection(section, print_key)
406 9254 : CALL section_release(print_key)
407 :
408 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
409 : description="Activates the printing of the subcells used for the "// &
410 : "generation of neighbor lists.", unit_str="angstrom", &
411 9254 : print_level=high_print_level, filename="__STD_OUT__")
412 9254 : CALL section_add_subsection(section, print_key)
413 9254 : CALL section_release(print_key)
414 :
415 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
416 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
417 9254 : print_level=debug_print_level, filename="__STD_OUT__")
418 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
419 : description="Print only the matrix data, not the row and column headers", &
420 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
421 9254 : CALL section_add_keyword(print_key, keyword)
422 9254 : CALL keyword_release(keyword)
423 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
424 : description="Specify the number of digits used to print the AO matrices", &
425 9254 : default_i_val=6)
426 9254 : CALL section_add_keyword(print_key, keyword)
427 9254 : CALL keyword_release(keyword)
428 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
429 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
430 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
431 9254 : CALL section_add_keyword(print_key, keyword)
432 9254 : CALL keyword_release(keyword)
433 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
434 : description="If the printkey is activated controls the printing of the density (P) matrix", &
435 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
436 9254 : CALL section_add_keyword(print_key, keyword)
437 9254 : CALL keyword_release(keyword)
438 :
439 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
440 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
441 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
442 9254 : CALL section_add_keyword(print_key, keyword)
443 9254 : CALL keyword_release(keyword)
444 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
445 : description="If the printkey is activated controls the printing of the kohn-sham matrix", &
446 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 9254 : CALL section_add_keyword(print_key, keyword)
448 9254 : CALL keyword_release(keyword)
449 : CALL keyword_create( &
450 : keyword, __LOCATION__, name="MATRIX_VXC", &
451 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
452 : "Only the GGA part for GPW is printed", &
453 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
454 9254 : CALL section_add_keyword(print_key, keyword)
455 9254 : CALL keyword_release(keyword)
456 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
457 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
458 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
459 9254 : CALL section_add_keyword(print_key, keyword)
460 9254 : CALL keyword_release(keyword)
461 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
462 : description="If the printkey is activated controls the printing of the overlap matrix", &
463 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
464 9254 : CALL section_add_keyword(print_key, keyword)
465 9254 : CALL keyword_release(keyword)
466 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
467 : description="Controls the printing of the [H,r] commutator matrix", &
468 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
469 9254 : CALL section_add_keyword(print_key, keyword)
470 9254 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
473 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
474 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
475 9254 : CALL section_add_keyword(print_key, keyword)
476 9254 : CALL keyword_release(keyword)
477 : CALL keyword_create( &
478 : keyword, __LOCATION__, name="PSO", &
479 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
480 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
481 9254 : CALL section_add_keyword(print_key, keyword)
482 9254 : CALL keyword_release(keyword)
483 : CALL keyword_create( &
484 : keyword, __LOCATION__, name="EFG", &
485 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
486 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
487 9254 : CALL section_add_keyword(print_key, keyword)
488 9254 : CALL keyword_release(keyword)
489 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
490 : description="If the printkey is activated controls the printing of the potential energy matrix", &
491 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
492 9254 : CALL section_add_keyword(print_key, keyword)
493 9254 : CALL keyword_release(keyword)
494 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
495 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
496 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 9254 : CALL section_add_keyword(print_key, keyword)
498 9254 : CALL keyword_release(keyword)
499 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
500 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
501 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
502 9254 : CALL section_add_keyword(print_key, keyword)
503 9254 : CALL keyword_release(keyword)
504 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
505 : description="If the printkey is activated controls the printing of the w matrix", &
506 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
507 9254 : CALL section_add_keyword(print_key, keyword)
508 9254 : CALL keyword_release(keyword)
509 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
510 : description="If the printkey is activated controls the printing of the w matrix", &
511 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
512 9254 : CALL section_add_keyword(print_key, keyword)
513 9254 : CALL keyword_release(keyword)
514 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
515 : description="If the printkey is activated controls the printing "// &
516 : "of derivatives (for the matrixes that support this)", &
517 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
518 9254 : CALL section_add_keyword(print_key, keyword)
519 9254 : CALL keyword_release(keyword)
520 9254 : CALL section_add_subsection(section, print_key)
521 9254 : CALL section_release(print_key)
522 :
523 : CALL cp_print_key_section_create( &
524 : print_key, __LOCATION__, "MO", &
525 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
526 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
527 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
528 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
529 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
530 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
531 9254 : print_level=high_print_level, filename="__STD_OUT__")
532 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
533 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
534 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
535 9254 : CALL section_add_keyword(print_key, keyword)
536 9254 : CALL keyword_release(keyword)
537 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
538 : variants=s2a("EIGENVALUES", "EIGVALS"), &
539 : description="Print the MO energies (eigenvalues).", &
540 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
541 9254 : CALL section_add_keyword(print_key, keyword)
542 9254 : CALL keyword_release(keyword)
543 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
544 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
545 : description="Print the MO coefficients (eigenvectors).", &
546 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
547 9254 : CALL section_add_keyword(print_key, keyword)
548 9254 : CALL keyword_release(keyword)
549 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
550 : variants=s2a("OCCNUMS"), &
551 : description="Print the MO occupation numbers.", &
552 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 9254 : CALL section_add_keyword(print_key, keyword)
554 9254 : CALL keyword_release(keyword)
555 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
556 : variants=s2a("OCCNUMSTATS"), &
557 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
558 : " First logical toggles stats printing, first real is the occupied threshold.", &
559 : type_of_var=char_t, n_var=-1, &
560 : default_c_vals=[".FALSE.", "1.0E-6 "], &
561 : lone_keyword_c_vals=[".TRUE."], &
562 37016 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
563 9254 : CALL section_add_keyword(print_key, keyword)
564 9254 : CALL keyword_release(keyword)
565 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
566 : description="Specify the number of digits used to print the MO information.", &
567 9254 : default_i_val=6)
568 9254 : CALL section_add_keyword(print_key, keyword)
569 9254 : CALL keyword_release(keyword)
570 : CALL keyword_create(keyword, __LOCATION__, &
571 : name="MO_INDEX_RANGE", &
572 : variants=s2a("MO_RANGE", "RANGE"), &
573 : description="Print only the requested subset of MOs. The indices of the first and "// &
574 : "the last MO have to be specified to define the range.", &
575 : repeats=.FALSE., &
576 : n_var=2, &
577 : type_of_var=integer_t, &
578 : default_i_vals=(/0, 0/), &
579 9254 : usage="MO_INDEX_RANGE 10 15")
580 9254 : CALL section_add_keyword(print_key, keyword)
581 9254 : CALL keyword_release(keyword)
582 9254 : CALL section_add_subsection(section, print_key)
583 9254 : CALL section_release(print_key)
584 :
585 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
586 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
587 9254 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
588 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
589 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
590 : usage="NDIGITS {int}", &
591 9254 : default_i_val=3)
592 9254 : CALL section_add_keyword(print_key, keyword)
593 9254 : CALL keyword_release(keyword)
594 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
595 : description="Representation of Gaussian-type orbitals", &
596 : default_i_val=gto_spherical, &
597 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
598 : enum_desc=s2a( &
599 : "Cartesian Gaussian orbitals. Use with caution", &
600 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
601 9254 : enum_i_vals=(/gto_cartesian, gto_spherical/))
602 9254 : CALL section_add_keyword(print_key, keyword)
603 9254 : CALL keyword_release(keyword)
604 9254 : CALL section_add_subsection(section, print_key)
605 9254 : CALL section_release(print_key)
606 :
607 9254 : CALL create_mo_cubes_section(print_key)
608 9254 : CALL section_add_subsection(section, print_key)
609 9254 : CALL section_release(print_key)
610 :
611 9254 : CALL create_stm_section(print_key)
612 9254 : CALL section_add_subsection(section, print_key)
613 9254 : CALL section_release(print_key)
614 :
615 9254 : CALL create_wfn_mix_section(subsection)
616 9254 : CALL section_add_subsection(section, subsection)
617 9254 : CALL section_release(subsection)
618 :
619 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
620 : description="Write a TREXIO file to disk.", &
621 9254 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
622 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
623 : description="Body of Filename for the trexio file.", &
624 : usage="FILENAME {name}", default_c_val="TREXIO", &
625 9254 : type_of_var=char_t)
626 9254 : CALL section_add_keyword(subsection, keyword)
627 9254 : CALL keyword_release(keyword)
628 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
629 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
630 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
631 9254 : CALL section_add_keyword(subsection, keyword)
632 9254 : CALL keyword_release(keyword)
633 9254 : CALL section_add_subsection(section, subsection)
634 9254 : CALL section_release(subsection)
635 :
636 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
637 : description="Controls the printing of some gapw related information (debug).", &
638 9254 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
639 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
640 : description="If the printkey is activated controls if information on"// &
641 : " the projectors is printed.", &
642 9254 : print_level=debug_print_level, filename="__STD_OUT__")
643 9254 : CALL section_add_subsection(subsection, print_key)
644 9254 : CALL section_release(print_key)
645 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
646 : description="If the printkey is activated controls if information on rho0 is printed.", &
647 9254 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
648 9254 : CALL section_add_subsection(subsection, print_key)
649 9254 : CALL section_release(print_key)
650 9254 : CALL section_add_subsection(section, subsection)
651 9254 : CALL section_release(subsection)
652 :
653 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
654 : description="Controls the printing of dft control parameters.", &
655 9254 : print_level=medium_print_level, filename="__STD_OUT__")
656 9254 : CALL section_add_subsection(section, print_key)
657 9254 : CALL section_release(print_key)
658 :
659 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
660 : description="Controls the printing of kpoint information.", &
661 9254 : print_level=medium_print_level, filename="__STD_OUT__")
662 9254 : CALL section_add_subsection(section, print_key)
663 9254 : CALL section_release(print_key)
664 :
665 9254 : NULLIFY (subsection)
666 9254 : CALL create_bandstructure_section(subsection)
667 9254 : CALL section_add_subsection(section, subsection)
668 9254 : CALL section_release(subsection)
669 :
670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
671 : description="Controls the checking and printing of an estimate "// &
672 : "of the overlap matrix condition number", &
673 9254 : print_level=debug_print_level, filename="__STD_OUT__")
674 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
675 : description="Calculate an estimate of the 1-norm condition number", &
676 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
677 9254 : CALL section_add_keyword(print_key, keyword)
678 9254 : CALL keyword_release(keyword)
679 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
680 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
681 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
682 9254 : CALL section_add_keyword(print_key, keyword)
683 9254 : CALL keyword_release(keyword)
684 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
685 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
686 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
687 9254 : CALL section_add_keyword(print_key, keyword)
688 9254 : CALL keyword_release(keyword)
689 9254 : CALL section_add_subsection(section, print_key)
690 9254 : CALL section_release(print_key)
691 :
692 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
693 : description="Controls the printing of cube files with "// &
694 : "the electronic density and, for LSD calculations, the spin density.", &
695 9254 : print_level=high_print_level, filename="")
696 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
697 : description="The stride (X,Y,Z) used to write the cube file "// &
698 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
699 : " 1 number valid for all components.", &
700 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
701 9254 : CALL section_add_keyword(print_key, keyword)
702 9254 : CALL keyword_release(keyword)
703 :
704 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
705 : description="Which parts of the density to include. In GAPW the electronic density "// &
706 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
707 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
708 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
709 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
710 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
711 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
712 : "only contain the valence electron density.", &
713 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
714 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
715 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
716 : "Print (hard+soft) density. Only has an effect "// &
717 : "if PAW atoms are present. NOTE: The total "// &
718 : "in real space might exhibit unphysical features "// &
719 : "like spikes due to the finite and thus "// &
720 : "truncated g vector", &
721 : "Print only the soft density"), &
722 : enum_i_vals=(/e_dens_total_hard_approx, &
723 : e_dens_total_density, &
724 : e_dens_soft_density/), &
725 9254 : default_i_val=e_dens_total_hard_approx)
726 9254 : CALL section_add_keyword(print_key, keyword)
727 9254 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
730 : description="append the cube files when they already exist", &
731 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
732 9254 : CALL section_add_keyword(print_key, keyword)
733 9254 : CALL keyword_release(keyword)
734 :
735 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
736 : description="It activates the print out of exponents and coefficients for the"// &
737 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
738 : " The resulting core dansities are needed to compute the form factors."// &
739 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
740 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
741 : " In this case the keyword SOFT_DENSITY is enabled.", &
742 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
743 9254 : CALL section_add_keyword(print_key, keyword)
744 9254 : CALL keyword_release(keyword)
745 :
746 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
747 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
748 9254 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
749 9254 : CALL section_add_keyword(print_key, keyword)
750 9254 : CALL keyword_release(keyword)
751 :
752 9254 : CALL section_add_subsection(section, print_key)
753 9254 : CALL section_release(print_key)
754 :
755 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
756 : description="Controls printing of cube files with "// &
757 : "the total density (electrons+atomic core). Note that "// &
758 : "the value of the total density is positive where the "// &
759 : "electron density dominates and negative where the core is. "// &
760 : "When GPW is enabled this will simply print the combined density "// &
761 : "of the valence electrons and charge-balanced core. In GAPW the "// &
762 : "electronic density (hard+soft plus a correction term) is printed "// &
763 : "together with the charge-balanced core density to produce a complete "// &
764 : "representation of the total density.", &
765 9254 : print_level=high_print_level, filename="")
766 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
767 : description="The stride (X,Y,Z) used to write the cube file "// &
768 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
769 : " 1 number valid for all components.", &
770 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
771 9254 : CALL section_add_keyword(print_key, keyword)
772 9254 : CALL keyword_release(keyword)
773 :
774 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
775 : description="append the cube files when they already exist", &
776 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
777 9254 : CALL section_add_keyword(print_key, keyword)
778 9254 : CALL keyword_release(keyword)
779 :
780 9254 : CALL section_add_subsection(section, print_key)
781 9254 : CALL section_release(print_key)
782 :
783 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
784 : description="Controls the printing of a cube file with eletrostatic"// &
785 : " potential generated by the total density (electrons+ions). It is"// &
786 : " valid only for QS with GPW formalism."// &
787 : " Note that by convention the potential has opposite sign than the expected physical one.", &
788 9254 : print_level=high_print_level, filename="")
789 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
790 : description="The stride (X,Y,Z) used to write the cube file "// &
791 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
792 : " 1 number valid for all components.", &
793 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
794 9254 : CALL section_add_keyword(print_key, keyword)
795 9254 : CALL keyword_release(keyword)
796 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
797 : description="append the cube files when they already exist", &
798 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
799 9254 : CALL section_add_keyword(print_key, keyword)
800 9254 : CALL keyword_release(keyword)
801 :
802 9254 : CALL section_add_subsection(section, print_key)
803 9254 : CALL section_release(print_key)
804 :
805 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
806 : description="Controls the printing of a cube file with external"// &
807 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
808 9254 : print_level=high_print_level, filename="")
809 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
810 : description="The stride (X,Y,Z) used to write the cube file "// &
811 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
812 : " 1 number valid for all components.", &
813 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
814 9254 : CALL section_add_keyword(print_key, keyword)
815 9254 : CALL keyword_release(keyword)
816 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
817 : description="append the cube files when they already exist", &
818 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
819 9254 : CALL section_add_keyword(print_key, keyword)
820 9254 : CALL keyword_release(keyword)
821 :
822 9254 : CALL section_add_subsection(section, print_key)
823 9254 : CALL section_release(print_key)
824 :
825 : ! Output of BQB volumetric files
826 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
827 : description="Controls the output of the electron density to the losslessly"// &
828 : " compressed BQB file format, see [Brehm2018]"// &
829 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
830 : " Currently does not work with changing cell vector (NpT ensemble).", &
831 : print_level=debug_print_level + 1, filename="", &
832 18508 : citations=(/Brehm2018/))
833 :
834 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
835 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
836 9254 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
837 9254 : CALL section_add_keyword(print_key, keyword)
838 9254 : CALL keyword_release(keyword)
839 :
840 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
841 : description="Stores the step number and simulation time in the comment line of each BQB"// &
842 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
843 9254 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
844 9254 : CALL section_add_keyword(print_key, keyword)
845 9254 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
848 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
849 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
850 9254 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
851 9254 : CALL section_add_keyword(print_key, keyword)
852 9254 : CALL keyword_release(keyword)
853 :
854 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
855 : description="Specify this keyword to overwrite the output BQB file if"// &
856 : " it already exists. By default, the data is appended to an existing file.", &
857 9254 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
858 9254 : CALL section_add_keyword(print_key, keyword)
859 9254 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
862 : description="Controls how many previous steps are taken into account for extrapolation in"// &
863 : " compression. Use a value of 1 to compress the frames independently.", &
864 9254 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
865 9254 : CALL section_add_keyword(print_key, keyword)
866 9254 : CALL keyword_release(keyword)
867 :
868 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
869 : description="Allows to supply previously optimized compression parameters via a"// &
870 : " parameter key (alphanumeric character sequence starting with 'at')."// &
871 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
872 : " assume it is a variable name in the input", &
873 9254 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
874 9254 : CALL section_add_keyword(print_key, keyword)
875 9254 : CALL keyword_release(keyword)
876 :
877 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
878 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
879 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
880 : default_i_val=bqb_opt_quick, &
881 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
882 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
883 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
884 9254 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
885 9254 : CALL section_add_keyword(print_key, keyword)
886 9254 : CALL keyword_release(keyword)
887 :
888 9254 : CALL section_add_subsection(section, print_key)
889 9254 : CALL section_release(print_key)
890 :
891 : ! Voronoi Integration via LibVori
892 9254 : CALL create_print_voronoi_section(print_key)
893 9254 : CALL section_add_subsection(section, print_key)
894 9254 : CALL section_release(print_key)
895 :
896 : ! cube files for data generated by the implicit (generalized) Poisson solver
897 9254 : CALL create_implicit_psolver_section(subsection)
898 9254 : CALL section_add_subsection(section, subsection)
899 9254 : CALL section_release(subsection)
900 :
901 : ! ZMP adding the print section for the v_xc cube
902 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
903 : description="Controls the printing of a cube file with xc"// &
904 : " potential generated by the ZMP method (for the moment). It is"// &
905 : " valid only for QS with GPW formalism .", &
906 9254 : print_level=high_print_level, filename="")
907 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
908 : description="The stride (X,Y,Z) used to write the cube file "// &
909 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
910 : " 1 number valid for all components.", &
911 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
912 9254 : CALL section_add_keyword(print_key, keyword)
913 9254 : CALL keyword_release(keyword)
914 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
915 : description="append the cube files when they already exist", &
916 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
917 9254 : CALL section_add_keyword(print_key, keyword)
918 9254 : CALL keyword_release(keyword)
919 :
920 9254 : CALL section_add_subsection(section, print_key)
921 9254 : CALL section_release(print_key)
922 :
923 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
924 : description="Controls the printing of cube files with electric"// &
925 : " field generated by the total density (electrons+ions). It is"// &
926 : " valid only for QS with GPW formalism.", &
927 9254 : print_level=high_print_level, filename="")
928 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
929 : description="The stride (X,Y,Z) used to write the cube file "// &
930 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
931 : " 1 number valid for all components.", &
932 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
933 9254 : CALL section_add_keyword(print_key, keyword)
934 9254 : CALL keyword_release(keyword)
935 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
936 : description="append the cube files when they already exist", &
937 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
938 9254 : CALL section_add_keyword(print_key, keyword)
939 9254 : CALL keyword_release(keyword)
940 :
941 9254 : CALL section_add_subsection(section, print_key)
942 9254 : CALL section_release(print_key)
943 :
944 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
945 : description="Controls printing of cube files with"// &
946 : " the electron localization function (ELF). Note that"// &
947 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
948 : " by the kinetic energy density of a uniform el. gas of same density.", &
949 9254 : print_level=high_print_level, filename="")
950 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
951 : description="The stride (X,Y,Z) used to write the cube file "// &
952 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
953 : " 1 number valid for all components.", &
954 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
955 9254 : CALL section_add_keyword(print_key, keyword)
956 9254 : CALL keyword_release(keyword)
957 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
958 : description="append the cube files when they already exist", &
959 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
960 9254 : CALL section_add_keyword(print_key, keyword)
961 9254 : CALL keyword_release(keyword)
962 :
963 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
964 : description=" ", &
965 : usage="density_cutoff 0.0001", &
966 : repeats=.FALSE., &
967 : n_var=1, &
968 : type_of_var=real_t, &
969 9254 : default_r_val=1.0e-10_dp)
970 9254 : CALL section_add_keyword(print_key, keyword)
971 9254 : CALL keyword_release(keyword)
972 :
973 9254 : CALL section_add_subsection(section, print_key)
974 9254 : CALL section_release(print_key)
975 :
976 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
977 : description="Controls the printing of cube files with the local"// &
978 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
979 : " Meta and hybrid functionals are not possible.", &
980 9254 : print_level=debug_print_level, filename="")
981 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
982 : description="The stride (X,Y,Z) used to write the cube file "// &
983 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
984 : " 1 number valid for all components.", &
985 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
986 9254 : CALL section_add_keyword(print_key, keyword)
987 9254 : CALL keyword_release(keyword)
988 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
989 : description="append the cube files when they already exist", &
990 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
991 9254 : CALL section_add_keyword(print_key, keyword)
992 9254 : CALL keyword_release(keyword)
993 :
994 9254 : CALL section_add_subsection(section, print_key)
995 9254 : CALL section_release(print_key)
996 :
997 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
998 : description="Controls the printing of cube files with the local"// &
999 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1000 : " Meta and hybrid functionals are not possible.", &
1001 9254 : print_level=debug_print_level, filename="")
1002 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1003 : description="The stride (X,Y,Z) used to write the cube file "// &
1004 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1005 : " 1 number valid for all components.", &
1006 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1007 9254 : CALL section_add_keyword(print_key, keyword)
1008 9254 : CALL keyword_release(keyword)
1009 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1010 : description="append the cube files when they already exist", &
1011 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1012 9254 : CALL section_add_keyword(print_key, keyword)
1013 9254 : CALL keyword_release(keyword)
1014 :
1015 9254 : CALL section_add_subsection(section, print_key)
1016 9254 : CALL section_release(print_key)
1017 :
1018 9254 : CALL create_dos_section(print_key)
1019 9254 : CALL section_add_subsection(section, print_key)
1020 9254 : CALL section_release(print_key)
1021 :
1022 9254 : CALL create_pdos_section(print_key)
1023 9254 : CALL section_add_subsection(section, print_key)
1024 9254 : CALL section_release(print_key)
1025 :
1026 9254 : CALL create_wannier_section(print_key)
1027 9254 : CALL section_add_subsection(section, print_key)
1028 9254 : CALL section_release(print_key)
1029 :
1030 : !Printing of Moments
1031 9254 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1032 : CALL keyword_create( &
1033 : keyword, __LOCATION__, &
1034 : name="MAX_MOMENT", &
1035 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1036 : usage="MAX_MOMENT {integer}", &
1037 : repeats=.FALSE., &
1038 : n_var=1, &
1039 : type_of_var=integer_t, &
1040 9254 : default_i_val=1)
1041 9254 : CALL section_add_keyword(print_key, keyword)
1042 9254 : CALL keyword_release(keyword)
1043 : CALL keyword_create(keyword, __LOCATION__, &
1044 : name="MAGNETIC", &
1045 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1046 : usage="MAGNETIC yes", &
1047 : repeats=.FALSE., &
1048 : n_var=1, &
1049 : default_l_val=.FALSE., &
1050 9254 : lone_keyword_l_val=.TRUE.)
1051 9254 : CALL section_add_keyword(print_key, keyword)
1052 9254 : CALL keyword_release(keyword)
1053 : CALL keyword_create(keyword, __LOCATION__, &
1054 : name="VEL_REPRS", &
1055 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1056 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1057 : usage="VEL_REPRS yes", &
1058 : repeats=.FALSE., &
1059 : n_var=1, &
1060 : default_l_val=.FALSE., &
1061 9254 : lone_keyword_l_val=.TRUE.)
1062 9254 : CALL section_add_keyword(print_key, keyword)
1063 9254 : CALL keyword_release(keyword)
1064 : CALL keyword_create(keyword, __LOCATION__, &
1065 : name="COM_NL", &
1066 : description="Include non local commutator for velocity representations. "// &
1067 : "Necessary for origin independent results.", &
1068 : usage="COM_NL yes", &
1069 : repeats=.FALSE., &
1070 : n_var=1, &
1071 : default_l_val=.FALSE., &
1072 9254 : lone_keyword_l_val=.TRUE.)
1073 9254 : CALL section_add_keyword(print_key, keyword)
1074 9254 : CALL keyword_release(keyword)
1075 : CALL keyword_create(keyword, __LOCATION__, &
1076 : name="SECOND_REFERENCE_POINT", &
1077 : description="Use second reference point", &
1078 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1079 : repeats=.FALSE., &
1080 : n_var=1, &
1081 : default_l_val=.FALSE., &
1082 9254 : lone_keyword_l_val=.TRUE.)
1083 9254 : CALL section_add_keyword(print_key, keyword)
1084 9254 : CALL keyword_release(keyword)
1085 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1086 : variants=s2a("REF_2"), &
1087 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1088 : usage="REFERENCE_2 COM", &
1089 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1090 : enum_desc=s2a("Use Center of Mass", &
1091 : "Use Center of Atomic Charges", &
1092 : "Use User Defined Point (Keyword:REF_POINT)", &
1093 : "Use Origin of Coordinate System"), &
1094 : enum_i_vals=(/use_mom_ref_com, &
1095 : use_mom_ref_coac, &
1096 : use_mom_ref_user, &
1097 : use_mom_ref_zero/), &
1098 9254 : default_i_val=use_mom_ref_zero)
1099 9254 : CALL section_add_keyword(print_key, keyword)
1100 9254 : CALL keyword_release(keyword)
1101 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1102 : variants=s2a("REF_POINT_2"), &
1103 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1104 : usage="REFERENCE_POINT_2 x y z", &
1105 : repeats=.FALSE., &
1106 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1107 : type_of_var=real_t, &
1108 9254 : unit_str='bohr')
1109 9254 : CALL section_add_keyword(print_key, keyword)
1110 9254 : CALL keyword_release(keyword)
1111 9254 : CALL section_add_subsection(section, print_key)
1112 9254 : CALL section_release(print_key)
1113 :
1114 : ! Mulliken population analysis
1115 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1116 : description="Controls the printing of the Mulliken (spin) population analysis", &
1117 : print_level=medium_print_level, filename="__STD_OUT__", &
1118 9254 : common_iter_levels=1)
1119 : CALL keyword_create( &
1120 : keyword, __LOCATION__, &
1121 : name="PRINT_GOP", &
1122 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1123 : "and net charges", &
1124 : usage="PRINT_GOP yes", &
1125 : repeats=.FALSE., &
1126 : n_var=1, &
1127 : default_l_val=.FALSE., &
1128 9254 : lone_keyword_l_val=.TRUE.)
1129 9254 : CALL section_add_keyword(print_key, keyword)
1130 9254 : CALL keyword_release(keyword)
1131 : CALL keyword_create( &
1132 : keyword, __LOCATION__, &
1133 : name="PRINT_ALL", &
1134 : description="Print all information including the full net AO and overlap population matrix", &
1135 : usage="PRINT_ALL yes", &
1136 : repeats=.FALSE., &
1137 : n_var=1, &
1138 : default_l_val=.FALSE., &
1139 9254 : lone_keyword_l_val=.TRUE.)
1140 9254 : CALL section_add_keyword(print_key, keyword)
1141 9254 : CALL keyword_release(keyword)
1142 9254 : CALL section_add_subsection(section, print_key)
1143 9254 : CALL section_release(print_key)
1144 :
1145 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1146 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1147 : description="Controls the printing of the Lowdin (spin) population analysis", &
1148 : print_level=high_print_level, filename="__STD_OUT__", &
1149 9254 : common_iter_levels=1)
1150 : CALL keyword_create( &
1151 : keyword, __LOCATION__, &
1152 : name="PRINT_GOP", &
1153 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1154 : usage="PRINT_GOP yes", &
1155 : repeats=.FALSE., &
1156 : n_var=1, &
1157 : default_l_val=.FALSE., &
1158 9254 : lone_keyword_l_val=.TRUE.)
1159 9254 : CALL section_add_keyword(print_key, keyword)
1160 9254 : CALL keyword_release(keyword)
1161 : CALL keyword_create( &
1162 : keyword, __LOCATION__, &
1163 : name="PRINT_ALL", &
1164 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1165 : usage="PRINT_ALL yes", &
1166 : repeats=.FALSE., &
1167 : n_var=1, &
1168 : default_l_val=.FALSE., &
1169 9254 : lone_keyword_l_val=.TRUE.)
1170 9254 : CALL section_add_keyword(print_key, keyword)
1171 9254 : CALL keyword_release(keyword)
1172 9254 : CALL section_add_subsection(section, print_key)
1173 9254 : CALL section_release(print_key)
1174 :
1175 : ! Hirshfeld population analysis
1176 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1177 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1178 : print_level=medium_print_level, filename="__STD_OUT__", &
1179 9254 : common_iter_levels=1)
1180 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1181 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1182 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1183 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1184 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1185 9254 : CALL section_add_keyword(print_key, keyword)
1186 9254 : CALL keyword_release(keyword)
1187 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1188 : description="Type of shape function used for Hirshfeld partitioning.", &
1189 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1190 : default_i_val=shape_function_gaussian, &
1191 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1192 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1193 : "Atomic density expanded in multiple Gaussians"), &
1194 9254 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1195 9254 : CALL section_add_keyword(print_key, keyword)
1196 9254 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1198 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1199 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1200 : default_i_val=ref_charge_atomic, &
1201 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1202 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1203 9254 : enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/))
1204 9254 : CALL section_add_keyword(print_key, keyword)
1205 9254 : CALL keyword_release(keyword)
1206 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1207 : description="Use user defined radii to generate Gaussians."// &
1208 : " These radii are defined by the keyword ATOMIC_RADII", &
1209 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1210 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1211 9254 : CALL section_add_keyword(print_key, keyword)
1212 9254 : CALL keyword_release(keyword)
1213 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1214 : description="Defines custom radii to setup the spherical Gaussians.", &
1215 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1216 : unit_str="angstrom", &
1217 9254 : type_of_var=real_t, n_var=-1)
1218 9254 : CALL section_add_keyword(print_key, keyword)
1219 9254 : CALL keyword_release(keyword)
1220 9254 : CALL section_add_subsection(section, print_key)
1221 9254 : CALL section_release(print_key)
1222 :
1223 : ! Print EEQ Charges
1224 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1225 : description="Controls the printing of the EEQ charges", &
1226 : print_level=debug_print_level, filename="__STD_OUT__", &
1227 : common_iter_levels=1, &
1228 37016 : citations=(/Pracht2019, Caldeweyher2019, Caldeweyher2020/))
1229 9254 : CALL section_add_subsection(section, print_key)
1230 9254 : CALL section_release(print_key)
1231 :
1232 : ! MAO (modified atomic orbital) analysis
1233 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1234 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1235 : print_level=debug_print_level, filename="__STD_OUT__", &
1236 : common_iter_levels=1, &
1237 27762 : citations=(/Heinzmann1976, Ehrhardt1985/))
1238 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1239 : description="Threshold for matrix elements in MAO determination.", &
1240 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1241 9254 : default_r_val=1.e-8_dp, type_of_var=real_t)
1242 9254 : CALL section_add_keyword(print_key, keyword)
1243 9254 : CALL keyword_release(keyword)
1244 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1245 : description="Basis set used to construct MAO's.", &
1246 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1247 : default_i_val=mao_basis_orb, &
1248 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1249 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1250 : "Read external basis (MAO)"), &
1251 9254 : enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/))
1252 9254 : CALL section_add_keyword(print_key, keyword)
1253 9254 : CALL keyword_release(keyword)
1254 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1255 : description="Print out MAO reference basis.", &
1256 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1257 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1258 9254 : CALL section_add_keyword(print_key, keyword)
1259 9254 : CALL keyword_release(keyword)
1260 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1261 : description="Threshold for gradient in MAO optimization.", &
1262 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1263 9254 : default_r_val=1.e-4_dp, type_of_var=real_t)
1264 9254 : CALL section_add_keyword(print_key, keyword)
1265 9254 : CALL keyword_release(keyword)
1266 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1267 : description="Threshold for electron defect in MAO optimization.", &
1268 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1269 9254 : default_r_val=1.e-3_dp, type_of_var=real_t)
1270 9254 : CALL section_add_keyword(print_key, keyword)
1271 9254 : CALL keyword_release(keyword)
1272 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1273 : description="Maximum allowed iterations for MAO optimization.", &
1274 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1275 9254 : default_i_val=0, type_of_var=integer_t)
1276 9254 : CALL section_add_keyword(print_key, keyword)
1277 9254 : CALL keyword_release(keyword)
1278 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1279 : description="Neglect 3 atom terms in MAO analysis.", &
1280 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1281 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1282 9254 : CALL section_add_keyword(print_key, keyword)
1283 9254 : CALL keyword_release(keyword)
1284 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1285 : description="Threshold for printing of AB shared electron numbers.", &
1286 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1287 9254 : default_r_val=1.e-2_dp, type_of_var=real_t)
1288 9254 : CALL section_add_keyword(print_key, keyword)
1289 9254 : CALL keyword_release(keyword)
1290 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1291 : description="Threshold for printing of ABC shared electron numbers.", &
1292 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1293 9254 : default_r_val=1.e-5_dp, type_of_var=real_t)
1294 9254 : CALL section_add_keyword(print_key, keyword)
1295 9254 : CALL keyword_release(keyword)
1296 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1297 : description="Calculate atomic contributions to the unassigned charge.", &
1298 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1299 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1300 9254 : CALL section_add_keyword(print_key, keyword)
1301 9254 : CALL keyword_release(keyword)
1302 9254 : CALL section_add_subsection(section, print_key)
1303 9254 : CALL section_release(print_key)
1304 :
1305 : !Minimal localized basis analysis
1306 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1307 : description="Controls the printing of the minimal localized basis analysis", &
1308 : print_level=debug_print_level, filename="__STD_OUT__", &
1309 : common_iter_levels=1, &
1310 18508 : citations=(/Lu2004/))
1311 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1312 : description="Threshold for matrix elements in basis determination.", &
1313 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1314 9254 : default_r_val=1.e-8_dp, type_of_var=real_t)
1315 9254 : CALL section_add_keyword(print_key, keyword)
1316 9254 : CALL keyword_release(keyword)
1317 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1318 : description="Orthogonalize the localized minimal basis.", &
1319 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1320 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1321 9254 : CALL section_add_keyword(print_key, keyword)
1322 9254 : CALL keyword_release(keyword)
1323 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1324 : description="Calculate Mayer Bond Orders.", &
1325 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1326 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1327 9254 : CALL section_add_keyword(print_key, keyword)
1328 9254 : CALL keyword_release(keyword)
1329 :
1330 9254 : NULLIFY (sub_print_key)
1331 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1332 : description="Write the minimal basis on Cube files.", &
1333 9254 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1334 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1335 : description="The stride (X,Y,Z) used to write the cube file "// &
1336 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1337 : " 1 number valid for all components.", &
1338 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1339 9254 : CALL section_add_keyword(sub_print_key, keyword)
1340 9254 : CALL keyword_release(keyword)
1341 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1342 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1343 : "This keyword can be repeated several times "// &
1344 : "(useful if you have to specify many indexes).", &
1345 : usage="ATOM_LIST 1 2", &
1346 9254 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1347 9254 : CALL section_add_keyword(sub_print_key, keyword)
1348 9254 : CALL keyword_release(keyword)
1349 9254 : CALL section_add_subsection(print_key, sub_print_key)
1350 9254 : CALL section_release(sub_print_key)
1351 :
1352 9254 : NULLIFY (sub_print_key)
1353 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1354 : description="Write the minimal basis in Molden file format, for visualisation.", &
1355 9254 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1356 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1357 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1358 : usage="NDIGITS {int}", &
1359 9254 : default_i_val=3)
1360 9254 : CALL section_add_keyword(sub_print_key, keyword)
1361 9254 : CALL keyword_release(keyword)
1362 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1363 : description="Representation of Gaussian-type orbitals", &
1364 : default_i_val=gto_spherical, &
1365 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1366 : enum_desc=s2a( &
1367 : "Cartesian Gaussian orbitals. Use with caution", &
1368 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1369 9254 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1370 9254 : CALL section_add_keyword(sub_print_key, keyword)
1371 9254 : CALL keyword_release(keyword)
1372 9254 : CALL section_add_subsection(print_key, sub_print_key)
1373 9254 : CALL section_release(sub_print_key)
1374 :
1375 9254 : CALL section_add_subsection(section, print_key)
1376 9254 : CALL section_release(print_key)
1377 :
1378 : !Energy Decomposition Analysis
1379 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1380 : description="Controls energy decomposition analysis", &
1381 : print_level=debug_print_level, filename="__STD_OUT__", &
1382 : common_iter_levels=1, &
1383 18508 : citations=(/Eriksen2020/))
1384 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1385 : description="Use reference orbitals in canonical form.", &
1386 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1387 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1388 9254 : CALL section_add_keyword(print_key, keyword)
1389 9254 : CALL keyword_release(keyword)
1390 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1391 : description="Don't localize the MOs.", &
1392 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1393 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1394 9254 : CALL section_add_keyword(print_key, keyword)
1395 9254 : CALL keyword_release(keyword)
1396 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1397 : description="Calculate detailed atomic decomposition energies.", &
1398 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1399 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1400 9254 : CALL section_add_keyword(print_key, keyword)
1401 9254 : CALL keyword_release(keyword)
1402 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1403 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1404 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1405 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1406 9254 : default_r_val=0.0_dp, type_of_var=real_t)
1407 9254 : CALL section_add_keyword(print_key, keyword)
1408 9254 : CALL keyword_release(keyword)
1409 :
1410 9254 : CALL section_add_subsection(section, print_key)
1411 9254 : CALL section_release(print_key)
1412 :
1413 : ! IAO (Intrinsic atomic orbital) analysis
1414 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1415 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1416 : print_level=debug_print_level, filename="__STD_OUT__", &
1417 : common_iter_levels=1, &
1418 18508 : citations=(/Knizia2013/))
1419 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1420 : description="Threshold for matrix inversion eigenvalues.", &
1421 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1422 9254 : default_r_val=0.0_dp, type_of_var=real_t)
1423 9254 : CALL section_add_keyword(print_key, keyword)
1424 9254 : CALL keyword_release(keyword)
1425 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1426 : description="Threshold in occupation for vectors included.", &
1427 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1428 9254 : default_r_val=0.0_dp, type_of_var=real_t)
1429 9254 : CALL section_add_keyword(print_key, keyword)
1430 9254 : CALL keyword_release(keyword)
1431 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1432 : description="Calculate atomic charges from IAO.", &
1433 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1434 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1435 9254 : CALL section_add_keyword(print_key, keyword)
1436 9254 : CALL keyword_release(keyword)
1437 : ! IAO_MOLDEN
1438 9254 : NULLIFY (sub_print_key)
1439 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1440 : description="Write the IAO basis in Molden file format, for visualisation.", &
1441 9254 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1442 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1443 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1444 : usage="NDIGITS {int}", &
1445 9254 : default_i_val=3)
1446 9254 : CALL section_add_keyword(sub_print_key, keyword)
1447 9254 : CALL keyword_release(keyword)
1448 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1449 : description="Representation of Gaussian-type orbitals", &
1450 : default_i_val=gto_spherical, &
1451 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1452 : enum_desc=s2a( &
1453 : "Cartesian Gaussian orbitals. Use with caution", &
1454 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1455 9254 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1456 9254 : CALL section_add_keyword(sub_print_key, keyword)
1457 9254 : CALL keyword_release(keyword)
1458 9254 : CALL section_add_subsection(print_key, sub_print_key)
1459 9254 : CALL section_release(sub_print_key)
1460 : ! IAO_CUBES
1461 9254 : NULLIFY (sub_print_key)
1462 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1463 : description="Controls the printing of the IAO basis "// &
1464 : "as *.cube files.", &
1465 : print_level=high_print_level, common_iter_levels=1, &
1466 9254 : add_last=add_last_numeric, filename="")
1467 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1468 : description="The stride (X,Y,Z) used to write the cube file "// &
1469 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1470 : " 1 number valid for all components.", &
1471 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1472 9254 : CALL section_add_keyword(sub_print_key, keyword)
1473 9254 : CALL keyword_release(keyword)
1474 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1475 : description="append the cube files when they already exist", &
1476 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1477 9254 : CALL section_add_keyword(sub_print_key, keyword)
1478 9254 : CALL keyword_release(keyword)
1479 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1480 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1481 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1482 9254 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1483 9254 : CALL section_add_keyword(sub_print_key, keyword)
1484 9254 : CALL keyword_release(keyword)
1485 9254 : CALL section_add_subsection(print_key, sub_print_key)
1486 9254 : CALL section_release(sub_print_key)
1487 : ! One Center Expansion of IAO
1488 9254 : NULLIFY (sub_print_key)
1489 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1490 : description="Calculates single center expansion of IAOs ", &
1491 : print_level=high_print_level, common_iter_levels=1, &
1492 9254 : add_last=add_last_numeric, filename="")
1493 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1494 : description="Maximum l quantum number used in the expansion.", &
1495 9254 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1496 9254 : CALL section_add_keyword(sub_print_key, keyword)
1497 9254 : CALL keyword_release(keyword)
1498 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1499 : description="Max number of basis functions used in the expansion."// &
1500 : " Default is determined by the orbital basis set.", &
1501 9254 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1502 9254 : CALL section_add_keyword(sub_print_key, keyword)
1503 9254 : CALL keyword_release(keyword)
1504 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1505 : description="Append the OCE basis files when it already exists", &
1506 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1507 9254 : CALL section_add_keyword(sub_print_key, keyword)
1508 9254 : CALL keyword_release(keyword)
1509 9254 : CALL section_add_subsection(print_key, sub_print_key)
1510 9254 : CALL section_release(sub_print_key)
1511 : ! Intrinsic Bond orbitals
1512 9254 : NULLIFY (sub_print_key)
1513 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1514 : description="Calculate intrinsic bond orbitals using "// &
1515 : "localized MOs in IAO basis.", &
1516 : print_level=high_print_level, common_iter_levels=1, &
1517 9254 : add_last=add_last_numeric, filename="")
1518 :
1519 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1520 : description="Operator to be optimized for orbital localization", &
1521 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1522 : enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), &
1523 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1524 : "Use Pipek-Mezey operator (order 4)", &
1525 : "Use L1 norm"), &
1526 9254 : default_i_val=do_iaoloc_pm2)
1527 9254 : CALL section_add_keyword(sub_print_key, keyword)
1528 9254 : CALL keyword_release(keyword)
1529 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1530 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1531 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1532 : enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), &
1533 : enum_desc=s2a("Don't use energy localization.", &
1534 : "Use orbital energies for localization.", &
1535 : "Use occupation numbers for localization."), &
1536 9254 : default_i_val=do_iaoloc_enone)
1537 9254 : CALL section_add_keyword(sub_print_key, keyword)
1538 9254 : CALL keyword_release(keyword)
1539 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1540 : description="Weight given to energy localization, using f(e_i) function", &
1541 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1542 9254 : default_r_val=0.0_dp, type_of_var=real_t)
1543 9254 : CALL section_add_keyword(sub_print_key, keyword)
1544 9254 : CALL keyword_release(keyword)
1545 :
1546 : ! CHARGE CENTER AND SPREAD
1547 9254 : NULLIFY (subsection)
1548 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1549 : description="Calculation and printing of centers and spreads "// &
1550 : "of localized orbitals.", &
1551 : print_level=high_print_level, common_iter_levels=1, &
1552 9254 : add_last=add_last_numeric, filename="")
1553 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1554 : description="Use Berry phase position operator.", &
1555 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1556 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1557 9254 : CALL section_add_keyword(subsection, keyword)
1558 9254 : CALL keyword_release(keyword)
1559 9254 : CALL section_add_subsection(sub_print_key, subsection)
1560 9254 : CALL section_release(subsection)
1561 : ! IBO_MOLDEN
1562 9254 : NULLIFY (subsection)
1563 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1564 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1565 9254 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1566 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1567 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1568 : usage="NDIGITS {int}", &
1569 9254 : default_i_val=3)
1570 9254 : CALL section_add_keyword(subsection, keyword)
1571 9254 : CALL keyword_release(keyword)
1572 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1573 : description="Representation of Gaussian-type orbitals", &
1574 : default_i_val=gto_spherical, &
1575 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1576 : enum_desc=s2a( &
1577 : "Cartesian Gaussian orbitals. Use with caution", &
1578 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1579 9254 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1580 9254 : CALL section_add_keyword(subsection, keyword)
1581 9254 : CALL keyword_release(keyword)
1582 9254 : CALL section_add_subsection(sub_print_key, subsection)
1583 9254 : CALL section_release(subsection)
1584 : ! IAO_CUBES
1585 9254 : NULLIFY (subsection)
1586 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1587 : description="Controls the printing of the IBO orbitals "// &
1588 : "as *.cube files.", &
1589 : print_level=high_print_level, common_iter_levels=1, &
1590 9254 : add_last=add_last_numeric, filename="")
1591 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1592 : description="The stride (X,Y,Z) used to write the cube file "// &
1593 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1594 : " 1 number valid for all components.", &
1595 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1596 9254 : CALL section_add_keyword(subsection, keyword)
1597 9254 : CALL keyword_release(keyword)
1598 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1599 : description="append the cube files when they already exist", &
1600 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1601 9254 : CALL section_add_keyword(subsection, keyword)
1602 9254 : CALL keyword_release(keyword)
1603 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1604 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1605 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1606 9254 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1607 9254 : CALL section_add_keyword(subsection, keyword)
1608 9254 : CALL keyword_release(keyword)
1609 9254 : CALL section_add_subsection(sub_print_key, subsection)
1610 9254 : CALL section_release(subsection)
1611 9254 : CALL section_add_subsection(print_key, sub_print_key)
1612 9254 : CALL section_release(sub_print_key)
1613 :
1614 9254 : CALL section_add_subsection(section, print_key)
1615 9254 : CALL section_release(print_key)
1616 : ! END OF IAO_ANALYSIS SECTION
1617 :
1618 : !DOS from density matrix
1619 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1620 : description="Controls the printing of the DOS from the density matrix. "// &
1621 : "This allows the calculation of the DOS even in density matrix based "// &
1622 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1623 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1624 : "Hartree-Fock NYI, values will be wrong. "// &
1625 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1626 : "Assumes absence of spin polarization (so far).", &
1627 : print_level=high_print_level, common_iter_levels=3, &
1628 : each_iter_names=s2a("MD"), each_iter_values=(/100/), &
1629 9254 : add_last=add_last_numeric, filename="energy-windows")
1630 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1631 : description="The number of energy windows.", &
1632 : usage="N_WINDOWS 200", &
1633 9254 : default_i_val=100)
1634 9254 : CALL section_add_keyword(print_key, keyword)
1635 9254 : CALL keyword_release(keyword)
1636 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1637 : description="Filtering threshold for sparse matrix operations.", &
1638 : usage="EPS_FILTER 1.0E-6", &
1639 9254 : default_r_val=1.0E-14_dp)
1640 9254 : CALL section_add_keyword(print_key, keyword)
1641 9254 : CALL keyword_release(keyword)
1642 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1643 : description="Restricts the energy windows to states close to the fermi level", &
1644 : usage="RESTRICT_RANGE .TRUE.", &
1645 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1646 9254 : CALL section_add_keyword(print_key, keyword)
1647 9254 : CALL keyword_release(keyword)
1648 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1649 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1650 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1651 : usage="RANGE 1", &
1652 9254 : default_r_val=1.0_dp)
1653 9254 : CALL section_add_keyword(print_key, keyword)
1654 9254 : CALL keyword_release(keyword)
1655 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1656 : description="Print the energy windows to cube files", &
1657 : usage="PRINT_CUBES .TRUE.", &
1658 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1659 9254 : CALL section_add_keyword(print_key, keyword)
1660 9254 : CALL keyword_release(keyword)
1661 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1662 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1663 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1664 : " 1 number valid for all components.", &
1665 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1666 9254 : CALL section_add_keyword(print_key, keyword)
1667 9254 : CALL keyword_release(keyword)
1668 9254 : CALL section_add_subsection(section, print_key)
1669 9254 : CALL section_release(print_key)
1670 :
1671 : ! Hamiltonian in CSR format
1672 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1673 : description="Write the KS matrix in CSR format into a file.", &
1674 9254 : print_level=debug_print_level, filename="")
1675 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1676 : description="Threshold on the absolute value of the elements to be printed out. "// &
1677 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1678 : "if the block contains at least one non-zero element.", &
1679 : usage="THRESHOLD {real}", &
1680 : repeats=.FALSE., &
1681 9254 : default_r_val=0.0_dp)
1682 9254 : CALL section_add_keyword(print_key, keyword)
1683 9254 : CALL keyword_release(keyword)
1684 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1685 : description="Print only the upper triangular part of the matrix. ", &
1686 : usage="UPPER_TRIANGULAR {logical}", &
1687 : repeats=.FALSE., &
1688 : default_l_val=.FALSE., &
1689 9254 : lone_keyword_l_val=.TRUE.)
1690 9254 : CALL section_add_keyword(print_key, keyword)
1691 9254 : CALL keyword_release(keyword)
1692 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1693 : description="Whether or not to generate the file in a binary format. ", &
1694 : usage="BINARY {logical}", &
1695 : repeats=.FALSE., &
1696 : default_l_val=.FALSE., &
1697 9254 : lone_keyword_l_val=.TRUE.)
1698 9254 : CALL section_add_keyword(print_key, keyword)
1699 9254 : CALL keyword_release(keyword)
1700 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1701 : description="Print the KS matrix in real-space instead of k-space.. ", &
1702 : usage="REAL_SPACE {logical}", &
1703 : repeats=.FALSE., &
1704 : default_l_val=.FALSE., &
1705 9254 : lone_keyword_l_val=.TRUE.)
1706 9254 : CALL section_add_keyword(print_key, keyword)
1707 9254 : CALL keyword_release(keyword)
1708 9254 : CALL section_add_subsection(section, print_key)
1709 9254 : CALL section_release(print_key)
1710 :
1711 : ! Overlap in CSR format
1712 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1713 : description="Write the overlap matrix in CSR format into a file.", &
1714 9254 : print_level=debug_print_level, filename="")
1715 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1716 : description="Threshold on the absolute value of the elements to be printed out. "// &
1717 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1718 : "if the block contains at least one non-zero element.", &
1719 : usage="THRESHOLD {real}", &
1720 : repeats=.FALSE., &
1721 9254 : default_r_val=0.0_dp)
1722 9254 : CALL section_add_keyword(print_key, keyword)
1723 9254 : CALL keyword_release(keyword)
1724 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1725 : description="Print only the upper triangular part of the matrix. ", &
1726 : usage="UPPER_TRIANGULAR {logical}", &
1727 : repeats=.FALSE., &
1728 : default_l_val=.FALSE., &
1729 9254 : lone_keyword_l_val=.TRUE.)
1730 9254 : CALL section_add_keyword(print_key, keyword)
1731 9254 : CALL keyword_release(keyword)
1732 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1733 : description="Whether or not to generate the file in a binary format. ", &
1734 : usage="BINARY {logical}", &
1735 : repeats=.FALSE., &
1736 : default_l_val=.FALSE., &
1737 9254 : lone_keyword_l_val=.TRUE.)
1738 9254 : CALL section_add_keyword(print_key, keyword)
1739 9254 : CALL keyword_release(keyword)
1740 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1741 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1742 : usage="REAL_SPACE {logical}", &
1743 : repeats=.FALSE., &
1744 : default_l_val=.FALSE., &
1745 9254 : lone_keyword_l_val=.TRUE.)
1746 9254 : CALL section_add_keyword(print_key, keyword)
1747 9254 : CALL keyword_release(keyword)
1748 9254 : CALL section_add_subsection(section, print_key)
1749 9254 : CALL section_release(print_key)
1750 :
1751 : ! interaction adjacency matrix
1752 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1753 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1754 : "interaction between atoms (according to overlapping basis functions). The "// &
1755 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1756 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1757 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1758 9254 : print_level=debug_print_level, filename="")
1759 9254 : CALL section_add_subsection(section, print_key)
1760 9254 : CALL section_release(print_key)
1761 :
1762 : ! Xray diffraction
1763 : CALL cp_print_key_section_create( &
1764 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1765 : description="Calculate and print the coherent X-ray "// &
1766 : "diffraction spectrum", &
1767 : print_level=debug_print_level, &
1768 : filename="", &
1769 27762 : citations=(/Krack2000, Krack2002/))
1770 : CALL keyword_create( &
1771 : keyword, __LOCATION__, &
1772 : name="Q_MAX", &
1773 : variants=(/"Q_MAXIMUM"/), &
1774 : description="Maximum Q value calculated for the spectrum", &
1775 : usage="Q_MAX {real}", &
1776 : repeats=.FALSE., &
1777 : n_var=1, &
1778 : type_of_var=real_t, &
1779 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1780 : unit_str="angstrom^-1"), &
1781 18508 : unit_str="angstrom^-1")
1782 9254 : CALL section_add_keyword(print_key, keyword)
1783 9254 : CALL keyword_release(keyword)
1784 9254 : CALL section_add_subsection(section, print_key)
1785 9254 : CALL section_release(print_key)
1786 :
1787 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1788 : description="Calculate and print the electric field gradients "// &
1789 : "at atomic positions", &
1790 : print_level=debug_print_level, &
1791 9254 : filename="__STD_OUT__")
1792 :
1793 : CALL keyword_create(keyword, __LOCATION__, &
1794 : name="INTERPOLATION", &
1795 : description="Use interpolation method from real space grid", &
1796 : usage="INTERPOLATION {logical}", &
1797 : repeats=.FALSE., &
1798 : n_var=1, &
1799 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1800 9254 : CALL section_add_keyword(print_key, keyword)
1801 9254 : CALL keyword_release(keyword)
1802 :
1803 : CALL keyword_create(keyword, __LOCATION__, &
1804 : name="GSPACE_SMOOTHING", &
1805 : description="Use a G-space smoothing function", &
1806 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1807 : repeats=.FALSE., &
1808 : n_var=2, default_r_vals=(/-1._dp, -1._dp/), &
1809 9254 : type_of_var=real_t)
1810 9254 : CALL section_add_keyword(print_key, keyword)
1811 9254 : CALL keyword_release(keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, &
1814 : name="DEBUG", &
1815 : description="Print additional debug output", &
1816 : usage="DEBUG {logical}", &
1817 : repeats=.FALSE., &
1818 : n_var=1, &
1819 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1820 9254 : CALL section_add_keyword(print_key, keyword)
1821 9254 : CALL keyword_release(keyword)
1822 :
1823 9254 : CALL create_gspace_interp_section(subsection)
1824 9254 : CALL section_add_subsection(print_key, subsection)
1825 9254 : CALL section_release(subsection)
1826 :
1827 9254 : CALL section_add_subsection(section, print_key)
1828 9254 : CALL section_release(print_key)
1829 :
1830 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1831 : description="Print the two quantities needed in the basis molopt generation:"// &
1832 : " total energy and condition number of the overlap matrix (S matrix)", &
1833 : print_level=debug_print_level, &
1834 9254 : filename="__STD_OUT__")
1835 9254 : CALL section_add_subsection(section, print_key)
1836 9254 : CALL section_release(print_key)
1837 :
1838 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1839 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1840 : " at atomic positions", &
1841 : print_level=debug_print_level, &
1842 9254 : filename="__STD_OUT__")
1843 :
1844 : CALL keyword_create(keyword, __LOCATION__, &
1845 : name="INTERACTION_RADIUS", &
1846 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1847 : usage="INTERACTION_RADIUS radius {real}", &
1848 : repeats=.FALSE., &
1849 : n_var=1, default_r_val=10._dp, &
1850 9254 : type_of_var=real_t)
1851 9254 : CALL section_add_keyword(print_key, keyword)
1852 9254 : CALL keyword_release(keyword)
1853 :
1854 9254 : CALL section_add_subsection(section, print_key)
1855 9254 : CALL section_release(print_key)
1856 :
1857 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1858 : description="Optimize the exponents of the LRI basis set", &
1859 : print_level=low_print_level, &
1860 9254 : filename="OPTIMIZED_LRI_BASIS")
1861 9254 : CALL section_add_subsection(section, print_key)
1862 9254 : CALL section_release(print_key)
1863 :
1864 : CALL cp_print_key_section_create( &
1865 : print_key, __LOCATION__, name="PLUS_U", &
1866 : description="Controls the printing for the DFT+U methods", &
1867 : print_level=high_print_level, &
1868 : filename="__STD_OUT__", &
1869 : each_iter_names=s2a("QS_SCF"), &
1870 : each_iter_values=(/0/), &
1871 27762 : citations=(/Dudarev1997, Dudarev1998/))
1872 9254 : CALL section_add_subsection(section, print_key)
1873 9254 : CALL section_release(print_key)
1874 :
1875 : CALL cp_print_key_section_create( &
1876 : print_key, __LOCATION__, name="CHARGEMOL", &
1877 : description="Write .wfx input file for Chargemol", &
1878 : print_level=debug_print_level + 1, &
1879 : filename="CHARGEMOL", &
1880 9254 : add_last=add_last_numeric)
1881 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1882 : description="Specifies the maximum number of backup copies.", &
1883 : usage="BACKUP_COPIES {int}", &
1884 9254 : default_i_val=1)
1885 9254 : CALL section_add_keyword(print_key, keyword)
1886 9254 : CALL keyword_release(keyword)
1887 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1888 : description="Write information about cell periodicity.", &
1889 : usage="PERIODIC {LOGICAL}", &
1890 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1891 9254 : CALL section_add_keyword(print_key, keyword)
1892 9254 : CALL keyword_release(keyword)
1893 9254 : CALL section_add_subsection(section, print_key)
1894 9254 : CALL section_release(print_key)
1895 :
1896 : CALL cp_print_key_section_create( &
1897 : print_key, __LOCATION__, name="SCCS", &
1898 : description="Controls the printing for the SCCS models", &
1899 : print_level=high_print_level, &
1900 : filename="__STD_OUT__", &
1901 : each_iter_names=s2a("QS_SCF"), &
1902 : each_iter_values=(/0/), &
1903 37016 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1904 :
1905 9254 : NULLIFY (sub_print_key)
1906 :
1907 : CALL cp_print_key_section_create( &
1908 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1909 : description="Controls the printing of the cube files with "// &
1910 : "the norm of the density gradient |∇ρ| "// &
1911 : "used by the SCCS model.", &
1912 : print_level=debug_print_level, &
1913 : filename="", &
1914 : each_iter_names=s2a("QS_SCF"), &
1915 9254 : each_iter_values=(/0/))
1916 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1917 : description="The stride (X,Y,Z) used to write the cube file "// &
1918 : "(larger values result in smaller cube files). You can provide 3 "// &
1919 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1920 : n_var=-1, &
1921 : default_i_vals=(/2, 2, 2/), &
1922 : type_of_var=integer_t, &
1923 9254 : repeats=.FALSE.)
1924 9254 : CALL section_add_keyword(sub_print_key, keyword)
1925 9254 : CALL keyword_release(keyword)
1926 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1927 : description="Append the cube files when they already exist", &
1928 : default_l_val=.FALSE., &
1929 : lone_keyword_l_val=.TRUE., &
1930 9254 : repeats=.FALSE.)
1931 9254 : CALL section_add_keyword(sub_print_key, keyword)
1932 9254 : CALL keyword_release(keyword)
1933 9254 : CALL section_add_subsection(print_key, sub_print_key)
1934 9254 : CALL section_release(sub_print_key)
1935 :
1936 : CALL cp_print_key_section_create( &
1937 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
1938 : description="Controls the printing of the cube files with "// &
1939 : "the dielectric function used by the SCCS model. "// &
1940 : "This function determines the cavity formed by a solute in "// &
1941 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
1942 : print_level=debug_print_level, &
1943 : filename="", &
1944 : each_iter_names=s2a("QS_SCF"), &
1945 : each_iter_values=(/0/), &
1946 37016 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1947 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1948 : description="The stride (X,Y,Z) used to write the cube file "// &
1949 : "(larger values result in smaller cube files). You can provide 3 "// &
1950 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1951 : n_var=-1, &
1952 : default_i_vals=(/2, 2, 2/), &
1953 : type_of_var=integer_t, &
1954 9254 : repeats=.FALSE.)
1955 9254 : CALL section_add_keyword(sub_print_key, keyword)
1956 9254 : CALL keyword_release(keyword)
1957 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1958 : description="Append the cube files when they already exist", &
1959 : default_l_val=.FALSE., &
1960 : lone_keyword_l_val=.TRUE., &
1961 9254 : repeats=.FALSE.)
1962 9254 : CALL section_add_keyword(sub_print_key, keyword)
1963 9254 : CALL keyword_release(keyword)
1964 9254 : CALL section_add_subsection(print_key, sub_print_key)
1965 9254 : CALL section_release(sub_print_key)
1966 :
1967 : CALL cp_print_key_section_create( &
1968 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
1969 : description="Controls the printing of the cube files with the "// &
1970 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
1971 : print_level=debug_print_level, &
1972 : filename="", &
1973 : each_iter_names=s2a("QS_SCF"), &
1974 : each_iter_values=(/0/), &
1975 37016 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1976 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1977 : description="The stride (X,Y,Z) used to write the cube file "// &
1978 : "(larger values result in smaller cube files). You can provide 3 "// &
1979 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1980 : n_var=-1, &
1981 : default_i_vals=(/2, 2, 2/), &
1982 : type_of_var=integer_t, &
1983 9254 : repeats=.FALSE.)
1984 9254 : CALL section_add_keyword(sub_print_key, keyword)
1985 9254 : CALL keyword_release(keyword)
1986 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1987 : description="Append the cube files when they already exist", &
1988 : default_l_val=.FALSE., &
1989 : lone_keyword_l_val=.TRUE., &
1990 9254 : repeats=.FALSE.)
1991 9254 : CALL section_add_keyword(sub_print_key, keyword)
1992 9254 : CALL keyword_release(keyword)
1993 9254 : CALL section_add_subsection(print_key, sub_print_key)
1994 9254 : CALL section_release(sub_print_key)
1995 :
1996 : CALL cp_print_key_section_create( &
1997 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
1998 : description="Controls the printing of the cube files with the "// &
1999 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2000 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2001 : print_level=debug_print_level, &
2002 : filename="", &
2003 : each_iter_names=s2a("QS_SCF"), &
2004 : each_iter_values=(/0/), &
2005 37016 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2006 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2007 : description="The stride (X,Y,Z) used to write the cube file "// &
2008 : "(larger values result in smaller cube files). You can provide 3 "// &
2009 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2010 : n_var=-1, &
2011 : default_i_vals=(/2, 2, 2/), &
2012 : type_of_var=integer_t, &
2013 9254 : repeats=.FALSE.)
2014 9254 : CALL section_add_keyword(sub_print_key, keyword)
2015 9254 : CALL keyword_release(keyword)
2016 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2017 : description="Append the cube files when they already exist", &
2018 : default_l_val=.FALSE., &
2019 : lone_keyword_l_val=.TRUE., &
2020 9254 : repeats=.FALSE.)
2021 9254 : CALL section_add_keyword(sub_print_key, keyword)
2022 9254 : CALL keyword_release(keyword)
2023 9254 : CALL section_add_subsection(print_key, sub_print_key)
2024 9254 : CALL section_release(sub_print_key)
2025 :
2026 : CALL cp_print_key_section_create( &
2027 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2028 : description="Controls the printing of the cube files with the "// &
2029 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2030 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2031 : print_level=debug_print_level, &
2032 : filename="", &
2033 : each_iter_names=s2a("QS_SCF"), &
2034 : each_iter_values=(/0/), &
2035 37016 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2036 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2037 : description="The stride (X,Y,Z) used to write the cube file "// &
2038 : "(larger values result in smaller cube files). You can provide 3 "// &
2039 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2040 : n_var=-1, &
2041 : default_i_vals=(/2, 2, 2/), &
2042 : type_of_var=integer_t, &
2043 9254 : repeats=.FALSE.)
2044 9254 : CALL section_add_keyword(sub_print_key, keyword)
2045 9254 : CALL keyword_release(keyword)
2046 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2047 : description="Append the cube files when they already exist", &
2048 : default_l_val=.FALSE., &
2049 : lone_keyword_l_val=.TRUE., &
2050 9254 : repeats=.FALSE.)
2051 9254 : CALL section_add_keyword(sub_print_key, keyword)
2052 9254 : CALL keyword_release(keyword)
2053 9254 : CALL section_add_subsection(print_key, sub_print_key)
2054 9254 : CALL section_release(sub_print_key)
2055 :
2056 9254 : CALL section_add_subsection(section, print_key)
2057 9254 : CALL section_release(print_key)
2058 :
2059 9254 : END SUBROUTINE create_print_dft_section
2060 :
2061 : ! **************************************************************************************************
2062 : !> \brief ...
2063 : !> \param section ...
2064 : !> \author JGH
2065 : ! **************************************************************************************************
2066 9254 : SUBROUTINE create_bandstructure_section(section)
2067 : TYPE(section_type), POINTER :: section
2068 :
2069 : TYPE(keyword_type), POINTER :: keyword
2070 : TYPE(section_type), POINTER :: subsection
2071 :
2072 9254 : CPASSERT(.NOT. ASSOCIATED(section))
2073 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2074 : description="Specifies the k-points used in band structure calculation.", &
2075 9254 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2076 :
2077 9254 : NULLIFY (keyword)
2078 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2079 : description="File name used for band structure", &
2080 : usage="FILE_NAME <filename>", default_c_val="", &
2081 9254 : type_of_var=char_t, n_var=1)
2082 9254 : CALL section_add_keyword(section, keyword)
2083 9254 : CALL keyword_release(keyword)
2084 :
2085 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2086 : variants=(/"ADDED_BANDS"/), &
2087 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2088 18508 : default_i_val=0)
2089 9254 : CALL section_add_keyword(section, keyword)
2090 9254 : CALL keyword_release(keyword)
2091 :
2092 9254 : NULLIFY (subsection)
2093 9254 : CALL create_kpoint_set_section(subsection)
2094 9254 : CALL section_add_subsection(section, subsection)
2095 9254 : CALL section_release(subsection)
2096 :
2097 9254 : END SUBROUTINE create_bandstructure_section
2098 :
2099 : ! **************************************************************************************************
2100 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2101 : !> \param print_key ...
2102 : ! **************************************************************************************************
2103 9254 : SUBROUTINE create_mo_cubes_section(print_key)
2104 : TYPE(section_type), POINTER :: print_key
2105 :
2106 : TYPE(keyword_type), POINTER :: keyword
2107 :
2108 9254 : NULLIFY (keyword)
2109 :
2110 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2111 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2112 : " It can be used during a Real Time calculation to print the MOs."// &
2113 : " In this case, the density corresponding to the time dependent MO is printed"// &
2114 : " instead of the wave-function.", &
2115 9254 : print_level=high_print_level, filename="")
2116 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2117 : description="The stride (X,Y,Z) used to write the cube file "// &
2118 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2119 : " 1 number valid for all components.", &
2120 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2121 9254 : CALL section_add_keyword(print_key, keyword)
2122 9254 : CALL keyword_release(keyword)
2123 :
2124 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2125 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2126 : " Can also be useful in combination with STM calculations", &
2127 9254 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2128 9254 : CALL section_add_keyword(print_key, keyword)
2129 9254 : CALL keyword_release(keyword)
2130 :
2131 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2132 : description="If the printkey is activated controls the number of lumos"// &
2133 : " that are printed and dumped as a cube (-1=all)", &
2134 9254 : default_i_val=0)
2135 9254 : CALL section_add_keyword(print_key, keyword)
2136 9254 : CALL keyword_release(keyword)
2137 : CALL keyword_create( &
2138 : keyword, __LOCATION__, name="nhomo", &
2139 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2140 : " eigenvalues are always all dumped", &
2141 9254 : default_i_val=1)
2142 9254 : CALL section_add_keyword(print_key, keyword)
2143 9254 : CALL keyword_release(keyword)
2144 :
2145 : CALL keyword_create( &
2146 : keyword, __LOCATION__, name="homo_list", &
2147 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2148 : " eigenvalues are always all dumped. It overrides nhomo.", &
2149 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2150 9254 : n_var=-1, repeats=.TRUE.)
2151 9254 : CALL section_add_keyword(print_key, keyword)
2152 9254 : CALL keyword_release(keyword)
2153 :
2154 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2155 : description="append the cube files when they already exist", &
2156 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2157 9254 : CALL section_add_keyword(print_key, keyword)
2158 9254 : CALL keyword_release(keyword)
2159 :
2160 9254 : END SUBROUTINE create_mo_cubes_section
2161 :
2162 : ! **************************************************************************************************
2163 : !> \brief ...
2164 : !> \param print_key ...
2165 : ! **************************************************************************************************
2166 9254 : SUBROUTINE create_dos_section(print_key)
2167 :
2168 : TYPE(section_type), POINTER :: print_key
2169 :
2170 : TYPE(keyword_type), POINTER :: keyword
2171 :
2172 9254 : NULLIFY (keyword)
2173 :
2174 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2175 : description="Print Density of States (DOS) (only available states from SCF)", &
2176 9254 : print_level=debug_print_level, common_iter_levels=1, filename="")
2177 :
2178 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2179 : description="Append the DOS obtained at different iterations to the output file. "// &
2180 : "By default the file is overwritten", &
2181 : usage="APPEND", default_l_val=.FALSE., &
2182 9254 : lone_keyword_l_val=.TRUE.)
2183 9254 : CALL section_add_keyword(print_key, keyword)
2184 9254 : CALL keyword_release(keyword)
2185 :
2186 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2187 : description="Histogramm energy spacing.", &
2188 9254 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2189 9254 : CALL section_add_keyword(print_key, keyword)
2190 9254 : CALL keyword_release(keyword)
2191 :
2192 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2193 : description="Specify the number of digits used to print density and occupation", &
2194 9254 : default_i_val=4)
2195 9254 : CALL section_add_keyword(print_key, keyword)
2196 9254 : CALL keyword_release(keyword)
2197 :
2198 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2199 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2200 : "Works only for a k-point calculation", &
2201 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=(/-1/), &
2202 9254 : n_var=3, type_of_var=integer_t)
2203 9254 : CALL section_add_keyword(print_key, keyword)
2204 9254 : CALL keyword_release(keyword)
2205 :
2206 9254 : END SUBROUTINE create_dos_section
2207 :
2208 : ! **************************************************************************************************
2209 : !> \brief ...
2210 : !> \param print_key ...
2211 : ! **************************************************************************************************
2212 37000 : SUBROUTINE create_pdos_section(print_key)
2213 :
2214 : TYPE(section_type), POINTER :: print_key
2215 :
2216 : TYPE(keyword_type), POINTER :: keyword
2217 : TYPE(section_type), POINTER :: subsection
2218 :
2219 37000 : NULLIFY (subsection)
2220 37000 : NULLIFY (keyword)
2221 :
2222 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2223 : description="Print out the DOS projected per kind and angular momentum ", &
2224 37000 : print_level=debug_print_level, common_iter_levels=1, filename="")
2225 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2226 : description="Print out PDOS distinguishing all angular momentum components.", &
2227 : usage="COMPONENTS", default_l_val=.FALSE., &
2228 37000 : lone_keyword_l_val=.TRUE.)
2229 37000 : CALL section_add_keyword(print_key, keyword)
2230 37000 : CALL keyword_release(keyword)
2231 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2232 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2233 : "By default the file is overwritten", &
2234 : usage="APPEND", default_l_val=.FALSE., &
2235 37000 : lone_keyword_l_val=.TRUE.)
2236 37000 : CALL section_add_keyword(print_key, keyword)
2237 37000 : CALL keyword_release(keyword)
2238 : CALL keyword_create( &
2239 : keyword, __LOCATION__, name="NLUMO", &
2240 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2241 : "CAUTION: Setting this value to be higher than the "// &
2242 : "number of states present may cause a Cholesky error."//newline// &
2243 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2244 37000 : usage="NLUMO integer", default_i_val=0)
2245 37000 : CALL section_add_keyword(print_key, keyword)
2246 37000 : CALL keyword_release(keyword)
2247 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2248 : variants=(/"OUT_EACH_MO"/), &
2249 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2250 74000 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2251 37000 : CALL section_add_keyword(print_key, keyword)
2252 37000 : CALL keyword_release(keyword)
2253 :
2254 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2255 : description="Controls the printing of local PDOS, projected on subsets"// &
2256 : " of atoms given through lists", &
2257 37000 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2258 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2259 : description="Print out PDOS distinguishing all angular momentum components.", &
2260 : usage="COMPONENTS", default_l_val=.FALSE., &
2261 37000 : lone_keyword_l_val=.TRUE.)
2262 37000 : CALL section_add_keyword(subsection, keyword)
2263 37000 : CALL keyword_release(keyword)
2264 :
2265 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2266 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2267 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2268 37000 : n_var=-1, repeats=.TRUE.)
2269 37000 : CALL section_add_keyword(subsection, keyword)
2270 37000 : CALL keyword_release(keyword)
2271 :
2272 37000 : CALL section_add_subsection(print_key, subsection)
2273 37000 : CALL section_release(subsection)
2274 :
2275 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2276 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2277 : " the volume is defined in terms of position with respect to atoms in the lists", &
2278 37000 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2279 :
2280 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2281 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2282 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2283 37000 : n_var=-1, repeats=.TRUE.)
2284 37000 : CALL section_add_keyword(subsection, keyword)
2285 37000 : CALL keyword_release(keyword)
2286 :
2287 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2288 : description="range of positions in Cartesian direction x: all grid points within "// &
2289 : "this range from at least one atom of the list are considered", &
2290 37000 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2291 37000 : CALL section_add_keyword(subsection, keyword)
2292 37000 : CALL keyword_release(keyword)
2293 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2294 : description="range of positions in Cartesian direction y: all grid points within "// &
2295 : "this range from at least one atom of the list are considered", &
2296 37000 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2297 37000 : CALL section_add_keyword(subsection, keyword)
2298 37000 : CALL keyword_release(keyword)
2299 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2300 : description="range of positions in Cartesian direction z: all grid points within "// &
2301 : "this range from at least one atom of the list are considered", &
2302 37000 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2303 37000 : CALL section_add_keyword(subsection, keyword)
2304 37000 : CALL keyword_release(keyword)
2305 :
2306 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2307 : description="Only project states with the energy values in the given interval. "// &
2308 : "Default is all states.", &
2309 37000 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2310 37000 : CALL section_add_keyword(subsection, keyword)
2311 37000 : CALL keyword_release(keyword)
2312 :
2313 37000 : CALL section_add_subsection(print_key, subsection)
2314 37000 : CALL section_release(subsection)
2315 :
2316 37000 : END SUBROUTINE create_pdos_section
2317 :
2318 : ! **************************************************************************************************
2319 : !> \brief ...
2320 : !> \param print_key ...
2321 : ! **************************************************************************************************
2322 9254 : SUBROUTINE create_wannier_section(print_key)
2323 :
2324 : TYPE(section_type), POINTER :: print_key
2325 :
2326 : TYPE(keyword_type), POINTER :: keyword
2327 :
2328 9254 : NULLIFY (keyword)
2329 :
2330 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2331 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2332 9254 : print_level=debug_print_level, common_iter_levels=1, filename="")
2333 :
2334 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2335 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2336 : usage="SEED_NAME filename", default_c_val="wannier90", &
2337 9254 : n_var=1, type_of_var=char_t)
2338 9254 : CALL section_add_keyword(print_key, keyword)
2339 9254 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2342 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2343 9254 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t)
2344 9254 : CALL section_add_keyword(print_key, keyword)
2345 9254 : CALL keyword_release(keyword)
2346 :
2347 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2348 : variants=(/"ADDED_BANDS"/), &
2349 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2350 18508 : default_i_val=0)
2351 9254 : CALL section_add_keyword(print_key, keyword)
2352 9254 : CALL keyword_release(keyword)
2353 :
2354 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2355 : description="List of Bands excluded in the Wannier calculation.", &
2356 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2357 9254 : type_of_var=integer_t)
2358 9254 : CALL section_add_keyword(print_key, keyword)
2359 9254 : CALL keyword_release(keyword)
2360 :
2361 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2362 : description="Number of Wannier functions to be calculated. ", &
2363 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2364 9254 : repeats=.TRUE., type_of_var=integer_t)
2365 9254 : CALL section_add_keyword(print_key, keyword)
2366 9254 : CALL keyword_release(keyword)
2367 :
2368 9254 : END SUBROUTINE create_wannier_section
2369 :
2370 : ! **************************************************************************************************
2371 : !> \brief ...
2372 : !> \param print_key ...
2373 : ! **************************************************************************************************
2374 9254 : SUBROUTINE create_stm_section(print_key)
2375 : TYPE(section_type), POINTER :: print_key
2376 :
2377 : TYPE(keyword_type), POINTER :: keyword
2378 :
2379 9254 : NULLIFY (keyword)
2380 :
2381 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2382 : description="Controls the printing of cubes for the generation of STM images.", &
2383 9254 : print_level=debug_print_level, filename="")
2384 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2385 : description="The stride (X,Y,Z) used to write the cube file "// &
2386 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2387 : " 1 number valid for all components.", &
2388 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2389 9254 : CALL section_add_keyword(print_key, keyword)
2390 9254 : CALL keyword_release(keyword)
2391 :
2392 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2393 : description="If the printkey is activated controls the number of additional lumos"// &
2394 : " that are computed to be able to reproduce STM images obtained"// &
2395 : " from positive bias (imaging unoccupied states)", &
2396 9254 : default_i_val=0)
2397 9254 : CALL section_add_keyword(print_key, keyword)
2398 9254 : CALL keyword_release(keyword)
2399 :
2400 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2401 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2402 : "Orbital densities are summed according to the bias energy. "// &
2403 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2404 : "While positive values sum states in the range [EF,EF+bias[. "// &
2405 : "If positive biases are used, sufficiently many unoccupied stated "// &
2406 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2407 9254 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
2408 9254 : CALL section_add_keyword(print_key, keyword)
2409 9254 : CALL keyword_release(keyword)
2410 :
2411 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2412 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2413 : repeats=.TRUE., &
2414 : default_i_val=orb_s, &
2415 : usage="TH_TORB s dz2", &
2416 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2417 : enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), &
2418 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2419 9254 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2420 9254 : CALL section_add_keyword(print_key, keyword)
2421 9254 : CALL keyword_release(keyword)
2422 :
2423 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2424 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2425 : " with STS experiments, where specific energy ranges are addressed, here"// &
2426 : " one can set a different reference energy."// &
2427 : " The energy range is anyway controlled by the BIAS", &
2428 9254 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2429 9254 : CALL section_add_keyword(print_key, keyword)
2430 9254 : CALL keyword_release(keyword)
2431 :
2432 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2433 : description="append the cube files when they already exist", &
2434 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2435 9254 : CALL section_add_keyword(print_key, keyword)
2436 9254 : CALL keyword_release(keyword)
2437 :
2438 9254 : END SUBROUTINE create_stm_section
2439 :
2440 : ! **************************************************************************************************
2441 : !> \brief ...
2442 : !> \param section ...
2443 : ! **************************************************************************************************
2444 9254 : SUBROUTINE create_wfn_mix_section(section)
2445 :
2446 : TYPE(section_type), POINTER :: section
2447 :
2448 : TYPE(keyword_type), POINTER :: keyword
2449 : TYPE(section_type), POINTER :: subsection
2450 :
2451 9254 : NULLIFY (subsection)
2452 9254 : NULLIFY (keyword)
2453 :
2454 9254 : CPASSERT(.NOT. ASSOCIATED(section))
2455 :
2456 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2457 : description="A section that allows manipulation of the MO coeffs, "// &
2458 : "e.g. for changing a ground state into an excited state. "// &
2459 : "Starting from a copy of the original MOs, changes can be made "// &
2460 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2461 : "This method is called after an SCF optimization or before an RTP run if "// &
2462 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2463 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2464 : "INITIAL_WFN=RESTART_WFN.", &
2465 9254 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2466 :
2467 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2468 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2469 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2470 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2471 : "keyword is not used.", &
2472 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2473 9254 : CALL section_add_keyword(section, keyword)
2474 9254 : CALL keyword_release(keyword)
2475 :
2476 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2477 : description="Update a result MO with with a linear combination of original MOs."// &
2478 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2479 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2480 9254 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2481 :
2482 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2483 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2484 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2485 9254 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2486 9254 : CALL section_add_keyword(subsection, keyword)
2487 9254 : CALL keyword_release(keyword)
2488 :
2489 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2490 : description="Specifies the MO according to "// &
2491 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2492 : "of MARK_STATES in MOLECULAR_STATES", &
2493 9254 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2494 9254 : CALL section_add_keyword(subsection, keyword)
2495 9254 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2498 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2499 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2500 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2501 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2502 9254 : CALL section_add_keyword(subsection, keyword)
2503 9254 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2506 : description="Spin of the MO (y) to be modified.", &
2507 : enum_c_vals=s2a("Alpha", "Beta"), &
2508 : enum_i_vals=(/1, 2/), & ! direct index in array
2509 : default_i_val=1, &
2510 9254 : enum_desc=s2a("Majority spin", "Minority spin"))
2511 9254 : CALL section_add_keyword(subsection, keyword)
2512 9254 : CALL keyword_release(keyword)
2513 :
2514 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2515 : description="Scaling factor of the result variable (a).", &
2516 9254 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2517 9254 : CALL section_add_keyword(subsection, keyword)
2518 9254 : CALL keyword_release(keyword)
2519 :
2520 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2521 : description="Index of the original MO (x). "// &
2522 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2523 : "the highest MO and to 3 for the highest MO-2. "// &
2524 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2525 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2526 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2527 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2528 : "Do not set to zero or negative values.", &
2529 9254 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2530 9254 : CALL section_add_keyword(subsection, keyword)
2531 9254 : CALL keyword_release(keyword)
2532 :
2533 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2534 : description="Specifies the MO according to "// &
2535 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2536 : "of MARK_STATES in MOLECULAR_STATES", &
2537 9254 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2538 9254 : CALL section_add_keyword(subsection, keyword)
2539 9254 : CALL keyword_release(keyword)
2540 :
2541 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2542 : description="Spin of the MO (x) to be modified.", &
2543 : enum_c_vals=s2a("Alpha", "Beta"), &
2544 : enum_i_vals=(/1, 2/), & ! direct index in array
2545 : default_i_val=1, &
2546 9254 : enum_desc=s2a("Majority spin", "Minority spin"))
2547 9254 : CALL section_add_keyword(subsection, keyword)
2548 9254 : CALL keyword_release(keyword)
2549 :
2550 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2551 : description="Scaling factor of the original variable (b).", &
2552 9254 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2553 9254 : CALL section_add_keyword(subsection, keyword)
2554 9254 : CALL keyword_release(keyword)
2555 :
2556 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2557 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2558 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2559 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2560 : usage="ORIG_TYPE OCCUPIED", &
2561 : default_i_val=wfn_mix_orig_occ, &
2562 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2563 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2564 : "The original MO is taken from the result of additional MOs calculated a "// &
2565 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2566 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2567 : "ORIG_EXT_FILE_NAME to define its name."), &
2568 9254 : enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
2569 9254 : CALL section_add_keyword(subsection, keyword)
2570 9254 : CALL keyword_release(keyword)
2571 :
2572 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2573 : description="Name of the wavefunction file to read the original MO from. "// &
2574 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2575 : "If no file is specified, the run will crash. "// &
2576 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2577 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2578 : "from the SCF cycle.", &
2579 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2580 9254 : default_lc_val="EMPTY")
2581 9254 : CALL section_add_keyword(subsection, keyword)
2582 9254 : CALL keyword_release(keyword)
2583 :
2584 9254 : CALL section_add_subsection(section, subsection)
2585 9254 : CALL section_release(subsection)
2586 :
2587 9254 : END SUBROUTINE create_wfn_mix_section
2588 :
2589 : ! **************************************************************************************************
2590 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2591 : !> \param section the section to be created
2592 : !> \par History
2593 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2594 : !> \author Mohammad Hossein Bani-Hashemian
2595 : ! **************************************************************************************************
2596 9254 : SUBROUTINE create_implicit_psolver_section(section)
2597 : TYPE(section_type), POINTER :: section
2598 :
2599 : TYPE(keyword_type), POINTER :: keyword
2600 : TYPE(section_type), POINTER :: print_key
2601 :
2602 9254 : CPASSERT(.NOT. ASSOCIATED(section))
2603 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2604 : description="Controls printing of cube files for data from the implicit "// &
2605 : "(generalized) Poisson solver.", &
2606 : citations=(/BaniHashemian2016/), &
2607 18508 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2608 :
2609 9254 : NULLIFY (keyword, print_key)
2610 :
2611 : ! dielectric constant function
2612 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2613 : description="Controls the printing of a cube file with dielectric constant from "// &
2614 : "the implicit (generalized) Poisson solver.", &
2615 9254 : print_level=high_print_level, filename="")
2616 :
2617 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2618 : description="The stride (X,Y,Z) used to write the cube file "// &
2619 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2620 : " 1 number valid for all components.", &
2621 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2622 9254 : CALL section_add_keyword(print_key, keyword)
2623 9254 : CALL keyword_release(keyword)
2624 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2625 : description="append the cube files when they already exist", &
2626 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2627 9254 : CALL section_add_keyword(print_key, keyword)
2628 9254 : CALL keyword_release(keyword)
2629 :
2630 9254 : CALL section_add_subsection(section, print_key)
2631 9254 : CALL section_release(print_key)
2632 :
2633 : ! dirichlet type constraints
2634 : CALL cp_print_key_section_create( &
2635 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2636 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2637 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2638 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2639 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2640 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2641 : " switched off.", &
2642 9254 : print_level=high_print_level, filename="")
2643 :
2644 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2645 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2646 : "generates cube files as many as the total number of tiles.", &
2647 : usage="TILE_CUBES <logical>", &
2648 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2649 9254 : CALL section_add_keyword(print_key, keyword)
2650 9254 : CALL keyword_release(keyword)
2651 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2652 : description="The stride (X,Y,Z) used to write the cube file "// &
2653 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2654 : " 1 number valid for all components.", &
2655 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2656 9254 : CALL section_add_keyword(print_key, keyword)
2657 9254 : CALL keyword_release(keyword)
2658 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2659 : description="append the cube files when they already exist", &
2660 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2661 9254 : CALL section_add_keyword(print_key, keyword)
2662 9254 : CALL keyword_release(keyword)
2663 :
2664 9254 : CALL section_add_subsection(section, print_key)
2665 9254 : CALL section_release(print_key)
2666 :
2667 : ! charge introduced by Lagrange multipliers
2668 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2669 : description="Controls the printing of cube files with penalty charges induced to "// &
2670 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2671 9254 : print_level=high_print_level, filename="")
2672 :
2673 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2674 : description="The stride (X,Y,Z) used to write the cube file "// &
2675 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2676 : " 1 number valid for all components.", &
2677 9254 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2678 9254 : CALL section_add_keyword(print_key, keyword)
2679 9254 : CALL keyword_release(keyword)
2680 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2681 : description="append the cube files when they already exist", &
2682 9254 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2683 9254 : CALL section_add_keyword(print_key, keyword)
2684 9254 : CALL keyword_release(keyword)
2685 :
2686 9254 : CALL section_add_subsection(section, print_key)
2687 9254 : CALL section_release(print_key)
2688 :
2689 9254 : END SUBROUTINE create_implicit_psolver_section
2690 :
2691 : ! **************************************************************************************************
2692 : !> \brief creates the interpolation section for the periodic QM/MM
2693 : !> \param section ...
2694 : !> \author tlaino
2695 : ! **************************************************************************************************
2696 9254 : SUBROUTINE create_gspace_interp_section(section)
2697 : TYPE(section_type), POINTER :: section
2698 :
2699 : TYPE(keyword_type), POINTER :: keyword
2700 : TYPE(section_type), POINTER :: print_key
2701 :
2702 9254 : CPASSERT(.NOT. ASSOCIATED(section))
2703 : CALL section_create(section, __LOCATION__, name="interpolator", &
2704 : description="controls the interpolation for the G-space term", &
2705 9254 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2706 :
2707 9254 : NULLIFY (keyword, print_key)
2708 :
2709 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2710 : description="the approximate inverse to use to get the starting point"// &
2711 : " for the linear solver of the spline3 methods", &
2712 : usage="aint_precond copy", &
2713 : default_i_val=precond_spl3_aint, &
2714 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2715 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2716 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2717 9254 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2718 9254 : CALL section_add_keyword(section, keyword)
2719 9254 : CALL keyword_release(keyword)
2720 :
2721 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2722 : description="The preconditioner used"// &
2723 : " for the linear solver of the spline3 methods", &
2724 : usage="precond copy", &
2725 : default_i_val=precond_spl3_3, &
2726 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2727 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2728 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2729 9254 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2730 9254 : CALL section_add_keyword(section, keyword)
2731 9254 : CALL keyword_release(keyword)
2732 :
2733 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2734 : description="accuracy on the solution for spline3 the interpolators", &
2735 9254 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2736 9254 : CALL section_add_keyword(section, keyword)
2737 9254 : CALL keyword_release(keyword)
2738 :
2739 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2740 : description="accuracy on the residual for spline3 the interpolators", &
2741 9254 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2742 9254 : CALL section_add_keyword(section, keyword)
2743 9254 : CALL keyword_release(keyword)
2744 :
2745 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2746 : variants=(/'maxiter'/), &
2747 : description="the maximum number of iterations", &
2748 18508 : usage="max_iter 200", default_i_val=100)
2749 9254 : CALL section_add_keyword(section, keyword)
2750 9254 : CALL keyword_release(keyword)
2751 :
2752 9254 : NULLIFY (print_key)
2753 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2754 : description="if convergence information about the linear solver"// &
2755 : " of the spline methods should be printed", &
2756 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2757 : each_iter_values=(/10/), filename="__STD_OUT__", &
2758 9254 : add_last=add_last_numeric)
2759 9254 : CALL section_add_subsection(section, print_key)
2760 9254 : CALL section_release(print_key)
2761 :
2762 9254 : END SUBROUTINE create_gspace_interp_section
2763 :
2764 : END MODULE input_cp2k_print_dft
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