Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : plus_u_tensorial, qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, &
92 : radius_vdw, random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, &
93 : rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : moments_format_detailed, moments_format_trajectory, &
102 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
103 : weight_type_unit, wfi_aspc_nr, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_frozen_method_nr, &
104 : wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
105 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_wf_method_nr, &
106 : wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
107 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
108 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
109 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
110 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
111 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
112 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
113 : USE input_cp2k_almo, ONLY: create_almo_scf_section
114 : USE input_cp2k_distribution, ONLY: create_distribution_section
115 : USE input_cp2k_ec, ONLY: create_ec_section
116 : USE input_cp2k_exstate, ONLY: create_exstate_section
117 : USE input_cp2k_external, ONLY: create_ext_den_section, &
118 : create_ext_pot_section, &
119 : create_ext_vxc_section
120 : USE input_cp2k_field, ONLY: create_efield_section, &
121 : create_per_efield_section
122 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
123 : create_kpoints_section
124 : USE input_cp2k_loc, ONLY: create_localize_section, &
125 : print_wanniers
126 : USE input_cp2k_ls, ONLY: create_ls_scf_section
127 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
128 : create_neighbor_lists_section
129 : USE input_cp2k_poisson, ONLY: create_poisson_section
130 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
131 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
132 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
133 : create_xtb_control_section
134 : USE input_cp2k_transport, ONLY: create_transport_section
135 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
136 : USE input_cp2k_scf, ONLY: create_scf_section, &
137 : create_cdft_control_section
138 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
139 : create_xc_section
140 : USE input_keyword_types, ONLY: keyword_create, &
141 : keyword_release, &
142 : keyword_type
143 : USE input_section_types, ONLY: section_add_keyword, &
144 : section_add_subsection, &
145 : section_create, &
146 : section_release, &
147 : section_type
148 : USE input_val_types, ONLY: char_t, &
149 : enum_t, &
150 : integer_t, &
151 : lchar_t, &
152 : logical_t, &
153 : real_t
154 : USE kinds, ONLY: dp
155 : USE kpoint_mo_dump, ONLY: mokp_ao_gto_basis, mokp_ao_overlap_matrix
156 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
157 : do_pw_grid_blocked_free, &
158 : do_pw_grid_blocked_true
159 : USE pw_spline_utils, ONLY: no_precond, &
160 : precond_spl3_1, &
161 : precond_spl3_2, &
162 : precond_spl3_3, &
163 : precond_spl3_aint, &
164 : precond_spl3_aint2
165 : USE qs_density_mixing_types, ONLY: create_mixing_section
166 : USE qs_fb_input, ONLY: create_filtermatrix_section
167 : USE qs_mom_types, ONLY: create_mom_section
168 : USE string_utilities, ONLY: s2a
169 :
170 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
171 :
172 : #include "./base/base_uses.f90"
173 :
174 : IMPLICIT NONE
175 : PRIVATE
176 :
177 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
178 :
179 : PUBLIC :: add_dos_keywords, create_print_dft_section
180 :
181 : CONTAINS
182 :
183 : ! **************************************************************************************************
184 : !> \brief Create the print dft section
185 : !> \param section the section to create
186 : !> \author teo
187 : ! **************************************************************************************************
188 10643 : SUBROUTINE create_print_dft_section(section)
189 : TYPE(section_type), POINTER :: section
190 :
191 : TYPE(keyword_type), POINTER :: keyword
192 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
193 :
194 10643 : CPASSERT(.NOT. ASSOCIATED(section))
195 : CALL section_create(section, __LOCATION__, name="PRINT", &
196 : description="Section of possible print options in DFT code.", &
197 10643 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
198 :
199 10643 : NULLIFY (print_key, keyword, subsection)
200 :
201 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
202 : description="Controls the printing of the banner of the MM program", &
203 10643 : print_level=silent_print_level, filename="__STD_OUT__")
204 10643 : CALL section_add_subsection(section, print_key)
205 10643 : CALL section_release(print_key)
206 :
207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
208 : description="Controls the printing of a file with all basis sets used.", &
209 10643 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
210 10643 : CALL section_add_subsection(section, print_key)
211 10643 : CALL section_release(print_key)
212 :
213 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
214 : description="Controls the printing of the kinetic energy", &
215 10643 : print_level=high_print_level, filename="__STD_OUT__")
216 10643 : CALL section_add_subsection(section, print_key)
217 10643 : CALL section_release(print_key)
218 :
219 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
220 : description="Print all derivatives after the DFT calculation", &
221 10643 : print_level=high_print_level, filename="__STD_OUT__")
222 : CALL keyword_create(keyword, __LOCATION__, &
223 : name="ndigits", &
224 : description="Specify the number of digits used to print derivatives", &
225 10643 : default_i_val=6)
226 10643 : CALL section_add_keyword(print_key, keyword)
227 10643 : CALL keyword_release(keyword)
228 :
229 10643 : CALL section_add_subsection(section, print_key)
230 10643 : CALL section_release(print_key)
231 :
232 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
233 : description="Controls the printing of the neighbor lists", &
234 10643 : print_level=debug_print_level, filename="", unit_str="angstrom")
235 : CALL keyword_create(keyword, __LOCATION__, &
236 : name="sab_orb", &
237 : description="Activates the printing of the orbital "// &
238 : "orbital neighbor lists, "// &
239 : "i.e. the overlap neighbor lists", &
240 : default_l_val=.FALSE., &
241 10643 : lone_keyword_l_val=.TRUE.)
242 10643 : CALL section_add_keyword(print_key, keyword)
243 10643 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, &
246 : name="sab_aux_fit", &
247 : description="Activates the printing of the orbital "// &
248 : "orbital neighbor lists wavefunction fitting basis, "// &
249 : "i.e. the overlap neighbor lists", &
250 : default_l_val=.FALSE., &
251 10643 : lone_keyword_l_val=.TRUE.)
252 10643 : CALL section_add_keyword(print_key, keyword)
253 10643 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create(keyword, __LOCATION__, &
256 : name="sab_aux_fit_vs_orb", &
257 : description="Activates the printing of the orbital "// &
258 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
259 : "and the orbital basis, i.e. the overlap neighbor lists", &
260 : default_l_val=.FALSE., &
261 10643 : lone_keyword_l_val=.TRUE.)
262 10643 : CALL section_add_keyword(print_key, keyword)
263 10643 : CALL keyword_release(keyword)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, &
266 : name="sab_scp", &
267 : description="Activates the printing of the vdW SCP "// &
268 : "neighbor lists ", &
269 : default_l_val=.FALSE., &
270 10643 : lone_keyword_l_val=.TRUE.)
271 10643 : CALL section_add_keyword(print_key, keyword)
272 10643 : CALL keyword_release(keyword)
273 :
274 : CALL keyword_create(keyword, __LOCATION__, &
275 : name="sab_vdw", &
276 : description="Activates the printing of the vdW "// &
277 : "neighbor lists (from DFT, DFTB, SE), "// &
278 : "i.e. the dispersion neighbor lists", &
279 : default_l_val=.FALSE., &
280 10643 : lone_keyword_l_val=.TRUE.)
281 10643 : CALL section_add_keyword(print_key, keyword)
282 10643 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, &
285 : name="sab_cn", &
286 : description="Activates the printing of the "// &
287 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
288 : default_l_val=.FALSE., &
289 10643 : lone_keyword_l_val=.TRUE.)
290 10643 : CALL section_add_keyword(print_key, keyword)
291 10643 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create(keyword, __LOCATION__, &
294 : name="sac_ae", &
295 : description="Activates the printing of the orbital "// &
296 : "nuclear attraction neighbor lists (erfc potential)", &
297 : default_l_val=.FALSE., &
298 10643 : lone_keyword_l_val=.TRUE.)
299 10643 : CALL section_add_keyword(print_key, keyword)
300 10643 : CALL keyword_release(keyword)
301 :
302 : CALL keyword_create(keyword, __LOCATION__, &
303 : name="sac_ppl", &
304 : description="Activates the printing of the orbital "// &
305 : "GTH-PPL neighbor lists (local part of the "// &
306 : "Goedecker-Teter-Hutter pseudo potentials)", &
307 : default_l_val=.FALSE., &
308 10643 : lone_keyword_l_val=.TRUE.)
309 10643 : CALL section_add_keyword(print_key, keyword)
310 10643 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, &
313 : name="sap_ppnl", &
314 : description="Activates the printing of the orbital "// &
315 : "GTH-PPNL neighbor lists (non-local part of the "// &
316 : "Goedecker-Teter-Hutter pseudo potentials)", &
317 : default_l_val=.FALSE., &
318 10643 : lone_keyword_l_val=.TRUE.)
319 10643 : CALL section_add_keyword(print_key, keyword)
320 10643 : CALL keyword_release(keyword)
321 :
322 : CALL keyword_create(keyword, __LOCATION__, &
323 : name="sap_oce", &
324 : description="Activates the printing of the orbital "// &
325 : "PAW-projector neighbor lists (only GAPW)", &
326 : default_l_val=.FALSE., &
327 10643 : lone_keyword_l_val=.TRUE.)
328 10643 : CALL section_add_keyword(print_key, keyword)
329 10643 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, &
332 : name="sab_se", &
333 : description="Activates the printing of the two-center "// &
334 : "neighbor lists for Coulomb type interactions in NDDO ", &
335 : default_l_val=.FALSE., &
336 10643 : lone_keyword_l_val=.TRUE.)
337 10643 : CALL section_add_keyword(print_key, keyword)
338 10643 : CALL keyword_release(keyword)
339 :
340 : CALL keyword_create(keyword, __LOCATION__, &
341 : name="sab_lrc", &
342 : description="Activates the printing of the long-range SE correction "// &
343 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
344 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
345 10643 : CALL section_add_keyword(print_key, keyword)
346 10643 : CALL keyword_release(keyword)
347 :
348 : CALL keyword_create(keyword, __LOCATION__, &
349 : name="sab_tbe", &
350 : description="Activates the printing of the DFTB Ewald "// &
351 : "neighbor lists ", &
352 : default_l_val=.FALSE., &
353 10643 : lone_keyword_l_val=.TRUE.)
354 10643 : CALL section_add_keyword(print_key, keyword)
355 10643 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, &
358 : name="sab_xtbe", &
359 : description="Activates the printing of the xTB sr-Coulomb "// &
360 : "neighbor lists ", &
361 : default_l_val=.FALSE., &
362 10643 : lone_keyword_l_val=.TRUE.)
363 10643 : CALL section_add_keyword(print_key, keyword)
364 10643 : CALL keyword_release(keyword)
365 :
366 : CALL keyword_create(keyword, __LOCATION__, &
367 : name="sab_core", &
368 : description="Activates the printing of core interaction "// &
369 : "neighbor lists ", &
370 : default_l_val=.FALSE., &
371 10643 : lone_keyword_l_val=.TRUE.)
372 10643 : CALL section_add_keyword(print_key, keyword)
373 10643 : CALL keyword_release(keyword)
374 :
375 : CALL keyword_create(keyword, __LOCATION__, &
376 : name="sab_xb", &
377 : description="Activates the printing of XB interaction from (xTB) "// &
378 : "neighbor lists ", &
379 : default_l_val=.FALSE., &
380 10643 : lone_keyword_l_val=.TRUE.)
381 10643 : CALL section_add_keyword(print_key, keyword)
382 10643 : CALL keyword_release(keyword)
383 :
384 : CALL keyword_create(keyword, __LOCATION__, &
385 : name="sab_xtb_nonbond", &
386 : description="Activates the printing of nonbonded interaction from (xTB) "// &
387 : "neighbor lists ", &
388 : default_l_val=.FALSE., &
389 10643 : lone_keyword_l_val=.TRUE.)
390 10643 : CALL section_add_keyword(print_key, keyword)
391 10643 : CALL keyword_release(keyword)
392 :
393 : CALL keyword_create(keyword, __LOCATION__, &
394 : name="soo_list", &
395 : description="Activates the printing of RI orbital-orbital "// &
396 : "neighbor lists ", &
397 : default_l_val=.FALSE., &
398 10643 : lone_keyword_l_val=.TRUE.)
399 10643 : CALL section_add_keyword(print_key, keyword)
400 10643 : CALL keyword_release(keyword)
401 :
402 : CALL keyword_create(keyword, __LOCATION__, &
403 : name="sip_list", &
404 : description="Activates the printing of RI basis-projector interaction "// &
405 : "neighbor lists ", &
406 : default_l_val=.FALSE., &
407 10643 : lone_keyword_l_val=.TRUE.)
408 10643 : CALL section_add_keyword(print_key, keyword)
409 10643 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, &
412 : name="sab_cneo", &
413 : description="Activates the printing of the nuclear orbital "// &
414 : "nuclear repulsion neighbor lists (erfc potential)", &
415 : default_l_val=.FALSE., &
416 10643 : lone_keyword_l_val=.TRUE.)
417 10643 : CALL section_add_keyword(print_key, keyword)
418 10643 : CALL keyword_release(keyword)
419 :
420 10643 : CALL section_add_subsection(section, print_key)
421 10643 : CALL section_release(print_key)
422 :
423 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
424 : description="Activates the printing of the subcells used for the "// &
425 : "generation of neighbor lists.", unit_str="angstrom", &
426 10643 : print_level=high_print_level, filename="__STD_OUT__")
427 10643 : CALL section_add_subsection(section, print_key)
428 10643 : CALL section_release(print_key)
429 :
430 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
431 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
432 10643 : print_level=debug_print_level, filename="__STD_OUT__")
433 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
434 : description="Print only the matrix data, not the row and column headers", &
435 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
436 10643 : CALL section_add_keyword(print_key, keyword)
437 10643 : CALL keyword_release(keyword)
438 :
439 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
440 : description="Specify the number of digits used to print the AO matrices", &
441 10643 : default_i_val=6)
442 10643 : CALL section_add_keyword(print_key, keyword)
443 10643 : CALL keyword_release(keyword)
444 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
445 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
446 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 10643 : CALL section_add_keyword(print_key, keyword)
448 10643 : CALL keyword_release(keyword)
449 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
450 : description="If the printkey is activated controls the printing of the density (P) matrix", &
451 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
452 10643 : CALL section_add_keyword(print_key, keyword)
453 10643 : CALL keyword_release(keyword)
454 :
455 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
456 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
457 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
458 10643 : CALL section_add_keyword(print_key, keyword)
459 10643 : CALL keyword_release(keyword)
460 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
461 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
462 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
463 10643 : CALL section_add_keyword(print_key, keyword)
464 10643 : CALL keyword_release(keyword)
465 : CALL keyword_create( &
466 : keyword, __LOCATION__, name="MATRIX_VXC", &
467 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
468 : "Only the GGA part for GPW is printed", &
469 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
470 10643 : CALL section_add_keyword(print_key, keyword)
471 10643 : CALL keyword_release(keyword)
472 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
473 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
474 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
475 10643 : CALL section_add_keyword(print_key, keyword)
476 10643 : CALL keyword_release(keyword)
477 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
478 : description="If the printkey is activated controls the printing of the overlap matrix", &
479 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
480 10643 : CALL section_add_keyword(print_key, keyword)
481 10643 : CALL keyword_release(keyword)
482 :
483 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
484 : description="Controls the printing of the [H,r] commutator matrix", &
485 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
486 10643 : CALL section_add_keyword(print_key, keyword)
487 10643 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
490 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
491 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
492 10643 : CALL section_add_keyword(print_key, keyword)
493 10643 : CALL keyword_release(keyword)
494 : CALL keyword_create( &
495 : keyword, __LOCATION__, name="PSO", &
496 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
497 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
498 10643 : CALL section_add_keyword(print_key, keyword)
499 10643 : CALL keyword_release(keyword)
500 : CALL keyword_create( &
501 : keyword, __LOCATION__, name="EFG", &
502 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
503 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
504 10643 : CALL section_add_keyword(print_key, keyword)
505 10643 : CALL keyword_release(keyword)
506 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
507 : description="If the printkey is activated controls the printing of the potential energy matrix", &
508 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
509 10643 : CALL section_add_keyword(print_key, keyword)
510 10643 : CALL keyword_release(keyword)
511 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
512 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
513 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
514 10643 : CALL section_add_keyword(print_key, keyword)
515 10643 : CALL keyword_release(keyword)
516 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
517 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
518 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 10643 : CALL section_add_keyword(print_key, keyword)
520 10643 : CALL keyword_release(keyword)
521 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
522 : description="If the printkey is activated controls the printing of the w matrix", &
523 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
524 10643 : CALL section_add_keyword(print_key, keyword)
525 10643 : CALL keyword_release(keyword)
526 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
527 : description="If the printkey is activated controls the printing of the w matrix", &
528 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
529 10643 : CALL section_add_keyword(print_key, keyword)
530 10643 : CALL keyword_release(keyword)
531 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
532 : description="If the printkey is activated controls the printing "// &
533 : "of derivatives (for the matrixes that support this)", &
534 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
535 10643 : CALL section_add_keyword(print_key, keyword)
536 10643 : CALL keyword_release(keyword)
537 10643 : CALL section_add_subsection(section, print_key)
538 10643 : CALL section_release(print_key)
539 :
540 : CALL cp_print_key_section_create( &
541 : print_key, __LOCATION__, "MO", &
542 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
543 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
544 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, an explicit "// &
545 : "positive range or -1 as its last index makes the requested MOs available automatically, up to the "// &
546 : "AO basis size. ADDED_MOS can make extra MOs available independently of this print request. With OT, "// &
547 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
548 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
549 10643 : print_level=high_print_level, filename="__STD_OUT__")
550 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
551 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
552 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 10643 : CALL section_add_keyword(print_key, keyword)
554 10643 : CALL keyword_release(keyword)
555 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN_OVERLAP", &
556 : description="Print the Cartesian overlap matrix in line with Cartesian MO coefficients.", &
557 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
558 10643 : CALL section_add_keyword(print_key, keyword)
559 10643 : CALL keyword_release(keyword)
560 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
561 : variants=s2a("EIGENVALUES", "EIGVALS"), &
562 : description="Print the MO energies (eigenvalues).", &
563 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
564 10643 : CALL section_add_keyword(print_key, keyword)
565 10643 : CALL keyword_release(keyword)
566 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
567 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
568 : description="Print the MO coefficients (eigenvectors).", &
569 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
570 10643 : CALL section_add_keyword(print_key, keyword)
571 10643 : CALL keyword_release(keyword)
572 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
573 : variants=s2a("OCCNUMS"), &
574 : description="Print the MO occupation numbers.", &
575 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
576 10643 : CALL section_add_keyword(print_key, keyword)
577 10643 : CALL keyword_release(keyword)
578 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
579 : variants=s2a("OCCNUMSTATS"), &
580 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
581 : " First logical toggles stats printing, first real is the occupied threshold.", &
582 : type_of_var=char_t, n_var=-1, &
583 : default_c_vals=[".FALSE.", "1.0E-6 "], &
584 : lone_keyword_c_vals=[".TRUE."], &
585 42572 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
586 10643 : CALL section_add_keyword(print_key, keyword)
587 10643 : CALL keyword_release(keyword)
588 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
589 : description="Specify the number of digits used to print the MO information.", &
590 10643 : default_i_val=6)
591 10643 : CALL section_add_keyword(print_key, keyword)
592 10643 : CALL keyword_release(keyword)
593 : CALL keyword_create(keyword, __LOCATION__, &
594 : name="MO_INDEX_RANGE", &
595 : variants=s2a("MO_RANGE", "RANGE"), &
596 : description="Print only the requested subset of MOs. The indices of the first and "// &
597 : "the last MO have to be specified to define the range. A positive range makes the "// &
598 : "requested MOs available automatically. -1 as the last MO index makes and prints all "// &
599 : "available orbitals with diagonalization and all orbitals with OT.", &
600 : repeats=.FALSE., &
601 : n_var=2, &
602 : type_of_var=integer_t, &
603 : default_i_vals=[0, 0], &
604 10643 : usage="MO_INDEX_RANGE 10 15")
605 10643 : CALL section_add_keyword(print_key, keyword)
606 10643 : CALL keyword_release(keyword)
607 10643 : CALL section_add_subsection(section, print_key)
608 10643 : CALL section_release(print_key)
609 :
610 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
611 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
612 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
613 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
614 : description="Unit for coordinates and cell in the MOLDEN file.", &
615 : usage="UNIT ANGSTROM", &
616 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
617 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
618 : enum_i_vals=[1, 2], &
619 10643 : default_i_val=1)
620 10643 : CALL section_add_keyword(print_key, keyword)
621 10643 : CALL keyword_release(keyword)
622 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
623 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
624 : usage="WRITE_CELL T", &
625 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
626 10643 : CALL section_add_keyword(print_key, keyword)
627 10643 : CALL keyword_release(keyword)
628 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
629 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
630 : usage="WRITE_PSEUDO T", &
631 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
632 10643 : CALL section_add_keyword(print_key, keyword)
633 10643 : CALL keyword_release(keyword)
634 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
635 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
636 : "setting their atomic number to zero.", &
637 : usage="MARK_GHOST T", &
638 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
639 10643 : CALL section_add_keyword(print_key, keyword)
640 10643 : CALL keyword_release(keyword)
641 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
642 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
643 : usage="NDIGITS {int}", &
644 10643 : default_i_val=3)
645 10643 : CALL section_add_keyword(print_key, keyword)
646 10643 : CALL keyword_release(keyword)
647 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
648 : description="Representation of Gaussian-type orbitals", &
649 : default_i_val=gto_spherical, &
650 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
651 : enum_desc=s2a( &
652 : "Cartesian Gaussian orbitals. Use with caution", &
653 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
654 10643 : enum_i_vals=[gto_cartesian, gto_spherical])
655 10643 : CALL section_add_keyword(print_key, keyword)
656 10643 : CALL keyword_release(keyword)
657 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
658 : description="Number of unoccupied orbitals to include in the Molden file. "// &
659 : "For OT calculations, the requested virtual orbitals are generated after "// &
660 : "SCF using the OT eigensolver. For diagonalization calculations, "// &
661 : "SCF%ADDED_MOS is increased if needed to make the requested unoccupied "// &
662 : "orbitals available. 0 means no virtual orbitals, -1 means all available.", &
663 : usage="NLUMO integer", &
664 10643 : default_i_val=0)
665 10643 : CALL section_add_keyword(print_key, keyword)
666 10643 : CALL keyword_release(keyword)
667 10643 : CALL section_add_subsection(section, print_key)
668 10643 : CALL section_release(print_key)
669 :
670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
671 : description="Write k-point MO information to `.mokp` file. "// &
672 : "The information of cell and k-points is given at first. Then, "// &
673 : "the coefficients of molecular orbitals are always written, "// &
674 : "while users can choose whether to write GTO basis information "// &
675 : "or explicit overlap matrices through the `AO_EXPORT_TYPE` keyword.", &
676 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
677 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
678 : description="Unit for coordinates and cell in the .mokp file.", &
679 : usage="UNIT ANGSTROM", &
680 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
681 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
682 : enum_i_vals=[1, 2], &
683 10643 : default_i_val=1)
684 10643 : CALL section_add_keyword(print_key, keyword)
685 10643 : CALL keyword_release(keyword)
686 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
687 : description="Specifies the number of significant digits retained.", &
688 : usage="NDIGITS {int}", &
689 10643 : default_i_val=9)
690 10643 : CALL section_add_keyword(print_key, keyword)
691 10643 : CALL keyword_release(keyword)
692 : CALL keyword_create(keyword, __LOCATION__, name="AO_EXPORT_TYPE", &
693 : description="How AO information is provided for interpreting MO coefficients. "// &
694 : "GTO_BASIS writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
695 : "OVERLAP_MATRIX writes S(k) directly (larger file, ready to use).", &
696 : default_i_val=mokp_ao_gto_basis, &
697 : enum_c_vals=s2a("GTO_BASIS", "OVERLAP_MATRIX"), &
698 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
699 : "Write explicit overlap matrices S(k) for all k-points"), &
700 10643 : enum_i_vals=[mokp_ao_gto_basis, mokp_ao_overlap_matrix])
701 10643 : CALL section_add_keyword(print_key, keyword)
702 10643 : CALL keyword_release(keyword)
703 10643 : CALL section_add_subsection(section, print_key)
704 10643 : CALL section_release(print_key)
705 :
706 10643 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
707 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
708 : description="append the cube files when they already exist", &
709 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
710 10643 : CALL section_add_keyword(print_key, keyword)
711 10643 : CALL keyword_release(keyword)
712 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
713 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
714 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
715 10643 : CALL section_add_keyword(print_key, keyword)
716 10643 : CALL keyword_release(keyword)
717 10643 : CALL section_add_subsection(section, print_key)
718 10643 : CALL section_release(print_key)
719 :
720 : CALL create_mo_section( &
721 10643 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
722 10643 : CALL add_generic_openpmd_arguments(print_key)
723 10643 : CALL section_add_subsection(section, print_key)
724 10643 : CALL section_release(print_key)
725 :
726 10643 : CALL create_stm_section(print_key)
727 10643 : CALL section_add_subsection(section, print_key)
728 10643 : CALL section_release(print_key)
729 :
730 10643 : CALL create_wfn_mix_section(subsection)
731 10643 : CALL section_add_subsection(section, subsection)
732 10643 : CALL section_release(subsection)
733 :
734 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
735 : description="Write a TREXIO file to disk.", &
736 10643 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
737 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
738 : description="Body of Filename for the trexio file.", &
739 : usage="FILENAME {name}", default_c_val="TREXIO", &
740 10643 : type_of_var=char_t)
741 10643 : CALL section_add_keyword(subsection, keyword)
742 10643 : CALL keyword_release(keyword)
743 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
744 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
745 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
746 10643 : CALL section_add_keyword(subsection, keyword)
747 10643 : CALL keyword_release(keyword)
748 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
749 : description="For symmetry-reduced k-point SCF calculations, export MOs on the "// &
750 : "full unreduced k-point grid instead of the irreducible grid.", &
751 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.FALSE., &
752 10643 : lone_keyword_l_val=.TRUE.)
753 10643 : CALL section_add_keyword(subsection, keyword)
754 10643 : CALL keyword_release(keyword)
755 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
756 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
757 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
758 : "a full-grid diagonalization.", &
759 10643 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
760 10643 : CALL section_add_keyword(subsection, keyword)
761 10643 : CALL keyword_release(keyword)
762 10643 : CALL section_add_subsection(section, subsection)
763 10643 : CALL section_release(subsection)
764 :
765 : CALL section_create(subsection, __LOCATION__, name="CASINO", &
766 : description="Write a CASINO gwfn.data file to disk.", &
767 10643 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
768 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
769 : description="Filename for the CASINO gwfn.data file.", &
770 : usage="FILENAME {name}", default_c_val="gwfn.data", &
771 10643 : type_of_var=char_t)
772 10643 : CALL section_add_keyword(subsection, keyword)
773 10643 : CALL keyword_release(keyword)
774 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT_REAL", &
775 : description="Tolerance for detecting Gamma/BZ-edge k-points with real orbitals.", &
776 10643 : usage="EPS_KPOINT_REAL 1.0E-10", default_r_val=1.0E-10_dp)
777 10643 : CALL section_add_keyword(subsection, keyword)
778 10643 : CALL keyword_release(keyword)
779 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
780 : description="For symmetry-reduced k-point SCF calculations, export orbitals on the "// &
781 : "full unreduced k-point grid required by CASINO.", &
782 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.TRUE., &
783 10643 : lone_keyword_l_val=.TRUE.)
784 10643 : CALL section_add_keyword(subsection, keyword)
785 10643 : CALL keyword_release(keyword)
786 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
787 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
788 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
789 : "a full-grid diagonalization.", &
790 10643 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
791 10643 : CALL section_add_keyword(subsection, keyword)
792 10643 : CALL keyword_release(keyword)
793 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDOPOTENTIALS", &
794 : description="Write CASINO *_pp.data files for CP2K semilocal ECP potentials. "// &
795 : "GTH pseudopotentials are marked in gwfn.data, but require externally supplied "// &
796 : "CASINO pseudopotential files.", &
797 : usage="WRITE_PSEUDOPOTENTIALS T", default_l_val=.TRUE., &
798 10643 : lone_keyword_l_val=.TRUE.)
799 10643 : CALL section_add_keyword(subsection, keyword)
800 10643 : CALL keyword_release(keyword)
801 10643 : CALL section_add_subsection(section, subsection)
802 10643 : CALL section_release(subsection)
803 :
804 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
805 : description="Controls the printing of some gapw related information (debug).", &
806 10643 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
807 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
808 : description="If the printkey is activated controls if information on"// &
809 : " the projectors is printed.", &
810 10643 : print_level=debug_print_level, filename="__STD_OUT__")
811 10643 : CALL section_add_subsection(subsection, print_key)
812 10643 : CALL section_release(print_key)
813 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
814 : description="If the printkey is activated controls if information on rho0 is printed.", &
815 10643 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
816 10643 : CALL section_add_subsection(subsection, print_key)
817 10643 : CALL section_release(print_key)
818 10643 : CALL section_add_subsection(section, subsection)
819 10643 : CALL section_release(subsection)
820 :
821 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
822 : description="Controls the printing of dft control parameters.", &
823 10643 : print_level=medium_print_level, filename="__STD_OUT__")
824 10643 : CALL section_add_subsection(section, print_key)
825 10643 : CALL section_release(print_key)
826 :
827 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
828 : description="Controls the printing of kpoint information.", &
829 10643 : print_level=medium_print_level, filename="__STD_OUT__")
830 10643 : CALL section_add_subsection(section, print_key)
831 10643 : CALL section_release(print_key)
832 :
833 10643 : NULLIFY (subsection)
834 10643 : CALL create_bandstructure_section(subsection)
835 10643 : CALL section_add_subsection(section, subsection)
836 10643 : CALL section_release(subsection)
837 :
838 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
839 : description="Controls the checking and printing of an estimate "// &
840 : "of the overlap matrix condition number", &
841 10643 : print_level=debug_print_level, filename="__STD_OUT__")
842 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
843 : description="Calculate an estimate of the 1-norm condition number", &
844 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
845 10643 : CALL section_add_keyword(print_key, keyword)
846 10643 : CALL keyword_release(keyword)
847 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
848 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
849 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
850 10643 : CALL section_add_keyword(print_key, keyword)
851 10643 : CALL keyword_release(keyword)
852 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
853 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
854 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
855 10643 : CALL section_add_keyword(print_key, keyword)
856 10643 : CALL keyword_release(keyword)
857 10643 : CALL section_add_subsection(section, print_key)
858 10643 : CALL section_release(print_key)
859 :
860 : CALL create_e_density_section( &
861 : print_key, &
862 : "E_DENSITY_OPENPMD", &
863 : "openPMD", &
864 : [1, 1, 1], &
865 : "STRIDE 1 1 1", &
866 10643 : debug_print_level + 1)
867 10643 : CALL add_generic_openpmd_arguments(print_key)
868 10643 : CALL section_add_subsection(section, print_key)
869 10643 : CALL section_release(print_key)
870 :
871 10643 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
872 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
873 : description="append the cube files when they already exist", &
874 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
875 10643 : CALL section_add_keyword(print_key, keyword)
876 10643 : CALL keyword_release(keyword)
877 :
878 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
879 : description="It activates the print out of exponents and coefficients for the"// &
880 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
881 : " The resulting core dansities are needed to compute the form factors."// &
882 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
883 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
884 : " In this case the keyword SOFT_DENSITY is enabled.", &
885 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
886 10643 : CALL section_add_keyword(print_key, keyword)
887 10643 : CALL keyword_release(keyword)
888 :
889 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
890 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
891 10643 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
892 10643 : CALL section_add_keyword(print_key, keyword)
893 10643 : CALL keyword_release(keyword)
894 :
895 10643 : CALL section_add_subsection(section, print_key)
896 10643 : CALL section_release(print_key)
897 :
898 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
899 : description="Controls printing of cube files with "// &
900 : "the total density (electrons+atomic core). Note that "// &
901 : "the value of the total density is positive where the "// &
902 : "electron density dominates and negative where the core is. "// &
903 : "When GPW is enabled this will simply print the combined density "// &
904 : "of the valence electrons and charge-balanced core. In GAPW the "// &
905 : "electronic density (hard+soft plus a correction term) is printed "// &
906 : "together with the charge-balanced core density to produce a complete "// &
907 : "representation of the total density.", &
908 10643 : print_level=high_print_level, filename="")
909 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
910 : description="The stride (X,Y,Z) used to write the cube file "// &
911 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
912 : " 1 number valid for all components.", &
913 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
914 10643 : CALL section_add_keyword(print_key, keyword)
915 10643 : CALL keyword_release(keyword)
916 :
917 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
918 : description="append the cube files when they already exist", &
919 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
920 10643 : CALL section_add_keyword(print_key, keyword)
921 10643 : CALL keyword_release(keyword)
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
924 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
925 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
926 10643 : CALL section_add_keyword(print_key, keyword)
927 10643 : CALL keyword_release(keyword)
928 :
929 10643 : CALL section_add_subsection(section, print_key)
930 10643 : CALL section_release(print_key)
931 :
932 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
933 : description="Controls the printing of a cube file with eletrostatic"// &
934 : " potential generated by the total density (electrons+ions). It is"// &
935 : " valid only for QS with GPW formalism."// &
936 : " Note that by convention the potential has opposite sign than the expected physical one.", &
937 10643 : print_level=high_print_level, filename="")
938 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
939 : description="The stride (X,Y,Z) used to write the cube file "// &
940 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
941 : " 1 number valid for all components.", &
942 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
943 10643 : CALL section_add_keyword(print_key, keyword)
944 10643 : CALL keyword_release(keyword)
945 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
946 : description="append the cube files when they already exist", &
947 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
948 10643 : CALL section_add_keyword(print_key, keyword)
949 10643 : CALL keyword_release(keyword)
950 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
951 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
952 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
953 10643 : CALL section_add_keyword(print_key, keyword)
954 10643 : CALL keyword_release(keyword)
955 :
956 10643 : CALL section_add_subsection(section, print_key)
957 10643 : CALL section_release(print_key)
958 :
959 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
960 : description="Controls the printing of a cube file with external"// &
961 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
962 10643 : print_level=high_print_level, filename="")
963 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
964 : description="The stride (X,Y,Z) used to write the cube file "// &
965 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
966 : " 1 number valid for all components.", &
967 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
968 10643 : CALL section_add_keyword(print_key, keyword)
969 10643 : CALL keyword_release(keyword)
970 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
971 : description="append the cube files when they already exist", &
972 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
973 10643 : CALL section_add_keyword(print_key, keyword)
974 10643 : CALL keyword_release(keyword)
975 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
976 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
977 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
978 10643 : CALL section_add_keyword(print_key, keyword)
979 10643 : CALL keyword_release(keyword)
980 10643 : CALL section_add_subsection(section, print_key)
981 10643 : CALL section_release(print_key)
982 :
983 : ! Output of BQB volumetric files
984 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
985 : description="Controls the output of the electron density to the losslessly"// &
986 : " compressed BQB file format, see [Brehm2018]"// &
987 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
988 : " Currently does not work with changing cell vector (NpT ensemble).", &
989 : print_level=debug_print_level + 1, filename="", &
990 21286 : citations=[Brehm2018])
991 :
992 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
993 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
994 10643 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
995 10643 : CALL section_add_keyword(print_key, keyword)
996 10643 : CALL keyword_release(keyword)
997 :
998 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
999 : description="Stores the step number and simulation time in the comment line of each BQB"// &
1000 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
1001 10643 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1002 10643 : CALL section_add_keyword(print_key, keyword)
1003 10643 : CALL keyword_release(keyword)
1004 :
1005 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
1006 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
1007 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
1008 10643 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1009 10643 : CALL section_add_keyword(print_key, keyword)
1010 10643 : CALL keyword_release(keyword)
1011 :
1012 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
1013 : description="Specify this keyword to overwrite the output BQB file if"// &
1014 : " it already exists. By default, the data is appended to an existing file.", &
1015 10643 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1016 10643 : CALL section_add_keyword(print_key, keyword)
1017 10643 : CALL keyword_release(keyword)
1018 :
1019 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
1020 : description="Controls how many previous steps are taken into account for extrapolation in"// &
1021 : " compression. Use a value of 1 to compress the frames independently.", &
1022 10643 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
1023 10643 : CALL section_add_keyword(print_key, keyword)
1024 10643 : CALL keyword_release(keyword)
1025 :
1026 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
1027 : description="Allows to supply previously optimized compression parameters via a"// &
1028 : " parameter key (alphanumeric character sequence starting with 'at')."// &
1029 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
1030 : " assume it is a variable name in the input", &
1031 10643 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
1032 10643 : CALL section_add_keyword(print_key, keyword)
1033 10643 : CALL keyword_release(keyword)
1034 :
1035 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
1036 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
1037 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
1038 : default_i_val=bqb_opt_quick, &
1039 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
1040 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
1041 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
1042 10643 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
1043 10643 : CALL section_add_keyword(print_key, keyword)
1044 10643 : CALL keyword_release(keyword)
1045 :
1046 10643 : CALL section_add_subsection(section, print_key)
1047 10643 : CALL section_release(print_key)
1048 :
1049 : ! Voronoi Integration via LibVori
1050 10643 : CALL create_print_voronoi_section(print_key)
1051 10643 : CALL section_add_subsection(section, print_key)
1052 10643 : CALL section_release(print_key)
1053 :
1054 : ! cube files for data generated by the implicit (generalized) Poisson solver
1055 10643 : CALL create_implicit_psolver_section(subsection)
1056 10643 : CALL section_add_subsection(section, subsection)
1057 10643 : CALL section_release(subsection)
1058 :
1059 : ! ZMP adding the print section for the v_xc cube
1060 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
1061 : description="Controls the printing of a cube file with xc"// &
1062 : " potential generated by the ZMP method (for the moment). It is"// &
1063 : " valid only for QS with GPW formalism .", &
1064 10643 : print_level=high_print_level, filename="")
1065 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1066 : description="The stride (X,Y,Z) used to write the cube file "// &
1067 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1068 : " 1 number valid for all components.", &
1069 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1070 10643 : CALL section_add_keyword(print_key, keyword)
1071 10643 : CALL keyword_release(keyword)
1072 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1073 : description="append the cube files when they already exist", &
1074 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1075 10643 : CALL section_add_keyword(print_key, keyword)
1076 10643 : CALL keyword_release(keyword)
1077 :
1078 10643 : CALL section_add_subsection(section, print_key)
1079 10643 : CALL section_release(print_key)
1080 :
1081 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1082 : description="Controls the printing of cube files with electric"// &
1083 : " field generated by the total density (electrons+ions). It is"// &
1084 : " valid only for QS with GPW formalism.", &
1085 10643 : print_level=high_print_level, filename="")
1086 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1087 : description="The stride (X,Y,Z) used to write the cube file "// &
1088 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1089 : " 1 number valid for all components.", &
1090 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1091 10643 : CALL section_add_keyword(print_key, keyword)
1092 10643 : CALL keyword_release(keyword)
1093 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1094 : description="append the cube files when they already exist", &
1095 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1096 10643 : CALL section_add_keyword(print_key, keyword)
1097 10643 : CALL keyword_release(keyword)
1098 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1099 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1100 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1101 10643 : CALL section_add_keyword(print_key, keyword)
1102 10643 : CALL keyword_release(keyword)
1103 :
1104 10643 : CALL section_add_subsection(section, print_key)
1105 10643 : CALL section_release(print_key)
1106 :
1107 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1108 : "cube", &
1109 10643 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1110 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1111 : description="append the cube files when they already exist", &
1112 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1113 10643 : CALL section_add_keyword(print_key, keyword)
1114 10643 : CALL keyword_release(keyword)
1115 :
1116 10643 : CALL section_add_subsection(section, print_key)
1117 10643 : CALL section_release(print_key)
1118 :
1119 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1120 : "openPMD", &
1121 10643 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1122 10643 : CALL add_generic_openpmd_arguments(print_key)
1123 10643 : CALL section_add_subsection(section, print_key)
1124 10643 : CALL section_release(print_key)
1125 :
1126 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1127 : description="Controls the printing of cube files with the local"// &
1128 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1129 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1130 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1131 : " semantics; atom-centered hard one-center terms are not projected"// &
1132 : " onto the cube grid.", &
1133 10643 : print_level=debug_print_level, filename="")
1134 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1135 : description="The stride (X,Y,Z) used to write the cube file "// &
1136 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1137 : " 1 number valid for all components.", &
1138 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1139 10643 : CALL section_add_keyword(print_key, keyword)
1140 10643 : CALL keyword_release(keyword)
1141 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1142 : description="append the cube files when they already exist", &
1143 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1144 10643 : CALL section_add_keyword(print_key, keyword)
1145 10643 : CALL keyword_release(keyword)
1146 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1147 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1148 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1149 10643 : CALL section_add_keyword(print_key, keyword)
1150 10643 : CALL keyword_release(keyword)
1151 :
1152 10643 : CALL section_add_subsection(section, print_key)
1153 10643 : CALL section_release(print_key)
1154 :
1155 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1156 : description="Controls the printing of cube files with the local"// &
1157 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1158 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1159 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1160 : " semantics; atom-centered hard one-center terms are not projected"// &
1161 : " onto the cube grid.", &
1162 10643 : print_level=debug_print_level, filename="")
1163 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1164 : description="The stride (X,Y,Z) used to write the cube file "// &
1165 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1166 : " 1 number valid for all components.", &
1167 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1168 10643 : CALL section_add_keyword(print_key, keyword)
1169 10643 : CALL keyword_release(keyword)
1170 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1171 : description="append the cube files when they already exist", &
1172 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1173 10643 : CALL section_add_keyword(print_key, keyword)
1174 10643 : CALL keyword_release(keyword)
1175 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1176 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1177 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1178 10643 : CALL section_add_keyword(print_key, keyword)
1179 10643 : CALL keyword_release(keyword)
1180 :
1181 10643 : CALL section_add_subsection(section, print_key)
1182 10643 : CALL section_release(print_key)
1183 :
1184 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
1185 : description="Print density of states (DOS). "// &
1186 : "Projected DOS output can be enabled with PDOS.", &
1187 10643 : print_level=debug_print_level, common_iter_levels=1, filename="")
1188 :
1189 10643 : CALL add_dos_keywords(print_key, xas_mode=.FALSE.)
1190 :
1191 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
1192 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
1193 : "Works only for a k-point calculation", &
1194 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
1195 10643 : n_var=3, type_of_var=integer_t)
1196 10643 : CALL section_add_keyword(print_key, keyword)
1197 10643 : CALL keyword_release(keyword)
1198 :
1199 10643 : CALL section_add_subsection(section, print_key)
1200 10643 : CALL section_release(print_key)
1201 :
1202 10643 : CALL create_wannier_section(print_key)
1203 10643 : CALL section_add_subsection(section, print_key)
1204 10643 : CALL section_release(print_key)
1205 :
1206 : !Printing of Moments
1207 10643 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1208 : CALL keyword_create( &
1209 : keyword, __LOCATION__, &
1210 : name="MAX_MOMENT", &
1211 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1212 : usage="MAX_MOMENT {integer}", &
1213 : repeats=.FALSE., &
1214 : n_var=1, &
1215 : type_of_var=integer_t, &
1216 10643 : default_i_val=1)
1217 10643 : CALL section_add_keyword(print_key, keyword)
1218 10643 : CALL keyword_release(keyword)
1219 : CALL keyword_create( &
1220 : keyword, __LOCATION__, &
1221 : name="FORMAT", &
1222 : description="Format of the moments output. DETAILED prints the traditional multi-line report. "// &
1223 : "TRAJECTORY prints one machine-readable electric-dipole record per iteration. For periodic "// &
1224 : "calculations each record also contains the cell matrix in Debye, which is required to unwrap "// &
1225 : "Berry-phase jumps in variable cells.", &
1226 : usage="FORMAT {DETAILED|TRAJECTORY}", &
1227 : enum_c_vals=s2a("DETAILED", "TRAJECTORY"), &
1228 : enum_desc=s2a("Traditional multi-line moments report", &
1229 : "One electric-dipole record per iteration"), &
1230 : enum_i_vals=[moments_format_detailed, moments_format_trajectory], &
1231 10643 : default_i_val=moments_format_detailed)
1232 10643 : CALL section_add_keyword(print_key, keyword)
1233 10643 : CALL keyword_release(keyword)
1234 : CALL keyword_create(keyword, __LOCATION__, &
1235 : name="MAGNETIC", &
1236 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1237 : usage="MAGNETIC yes", &
1238 : repeats=.FALSE., &
1239 : n_var=1, &
1240 : default_l_val=.FALSE., &
1241 10643 : lone_keyword_l_val=.TRUE.)
1242 10643 : CALL section_add_keyword(print_key, keyword)
1243 10643 : CALL keyword_release(keyword)
1244 : CALL keyword_create(keyword, __LOCATION__, &
1245 : name="VEL_REPRS", &
1246 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1247 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1248 : usage="VEL_REPRS yes", &
1249 : repeats=.FALSE., &
1250 : n_var=1, &
1251 : default_l_val=.FALSE., &
1252 10643 : lone_keyword_l_val=.TRUE.)
1253 10643 : CALL section_add_keyword(print_key, keyword)
1254 10643 : CALL keyword_release(keyword)
1255 : CALL keyword_create(keyword, __LOCATION__, &
1256 : name="COM_NL", &
1257 : description="Include non local commutator for velocity representations. "// &
1258 : "Necessary for origin independent results.", &
1259 : usage="COM_NL yes", &
1260 : repeats=.FALSE., &
1261 : n_var=1, &
1262 : default_l_val=.FALSE., &
1263 10643 : lone_keyword_l_val=.TRUE.)
1264 10643 : CALL section_add_keyword(print_key, keyword)
1265 10643 : CALL keyword_release(keyword)
1266 : CALL keyword_create(keyword, __LOCATION__, &
1267 : name="SECOND_REFERENCE_POINT", &
1268 : description="Use second reference point", &
1269 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1270 : repeats=.FALSE., &
1271 : n_var=1, &
1272 : default_l_val=.FALSE., &
1273 10643 : lone_keyword_l_val=.TRUE.)
1274 10643 : CALL section_add_keyword(print_key, keyword)
1275 10643 : CALL keyword_release(keyword)
1276 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1277 : variants=s2a("REF_2"), &
1278 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1279 : usage="REFERENCE_2 COM", &
1280 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1281 : enum_desc=s2a("Use Center of Mass", &
1282 : "Use Center of Atomic Charges", &
1283 : "Use User Defined Point (Keyword:REF_POINT)", &
1284 : "Use Origin of Coordinate System"), &
1285 : enum_i_vals=[use_mom_ref_com, &
1286 : use_mom_ref_coac, &
1287 : use_mom_ref_user, &
1288 : use_mom_ref_zero], &
1289 10643 : default_i_val=use_mom_ref_zero)
1290 10643 : CALL section_add_keyword(print_key, keyword)
1291 10643 : CALL keyword_release(keyword)
1292 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1293 : variants=s2a("REF_POINT_2"), &
1294 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1295 : usage="REFERENCE_POINT_2 x y z", &
1296 : repeats=.FALSE., &
1297 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1298 : type_of_var=real_t, &
1299 10643 : unit_str='bohr')
1300 10643 : CALL section_add_keyword(print_key, keyword)
1301 10643 : CALL keyword_release(keyword)
1302 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1303 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1304 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1305 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1306 : usage="MAX_NMO {integer}", &
1307 : repeats=.FALSE., &
1308 : n_var=1, default_i_val=10, &
1309 10643 : type_of_var=integer_t)
1310 10643 : CALL section_add_keyword(print_key, keyword)
1311 10643 : CALL keyword_release(keyword)
1312 10643 : CALL create_kpoint_set_section(subsection)
1313 10643 : CALL section_add_subsection(print_key, subsection)
1314 10643 : CALL section_release(subsection)
1315 10643 : CALL create_kpoints_section(subsection)
1316 10643 : CALL section_add_subsection(print_key, subsection)
1317 10643 : CALL section_release(subsection)
1318 : CALL keyword_create(keyword, __LOCATION__, name="KG", &
1319 : description="Print the electronic moments separately for KG subsystems", &
1320 : usage="KG .TRUE.", &
1321 : repeats=.FALSE., &
1322 : n_var=1, &
1323 : default_l_val=.FALSE., &
1324 10643 : lone_keyword_l_val=.TRUE.)
1325 10643 : CALL section_add_keyword(print_key, keyword)
1326 10643 : CALL keyword_release(keyword)
1327 10643 : CALL section_add_subsection(section, print_key)
1328 10643 : CALL section_release(print_key)
1329 :
1330 : ! Mulliken population analysis
1331 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1332 : description="Controls the printing of the Mulliken (spin) population analysis", &
1333 : print_level=medium_print_level, filename="__STD_OUT__", &
1334 10643 : common_iter_levels=1)
1335 : CALL keyword_create( &
1336 : keyword, __LOCATION__, &
1337 : name="PRINT_GOP", &
1338 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1339 : "and net charges", &
1340 : usage="PRINT_GOP yes", &
1341 : repeats=.FALSE., &
1342 : n_var=1, &
1343 : default_l_val=.FALSE., &
1344 10643 : lone_keyword_l_val=.TRUE.)
1345 10643 : CALL section_add_keyword(print_key, keyword)
1346 10643 : CALL keyword_release(keyword)
1347 : CALL keyword_create( &
1348 : keyword, __LOCATION__, &
1349 : name="PRINT_ALL", &
1350 : description="Print all information including the full net AO and overlap population matrix", &
1351 : usage="PRINT_ALL yes", &
1352 : repeats=.FALSE., &
1353 : n_var=1, &
1354 : default_l_val=.FALSE., &
1355 10643 : lone_keyword_l_val=.TRUE.)
1356 10643 : CALL section_add_keyword(print_key, keyword)
1357 10643 : CALL keyword_release(keyword)
1358 10643 : CALL section_add_subsection(section, print_key)
1359 10643 : CALL section_release(print_key)
1360 :
1361 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1362 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1363 : description="Controls the printing of the Lowdin (spin) population analysis", &
1364 : print_level=high_print_level, filename="__STD_OUT__", &
1365 10643 : common_iter_levels=1)
1366 : CALL keyword_create( &
1367 : keyword, __LOCATION__, &
1368 : name="PRINT_GOP", &
1369 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1370 : usage="PRINT_GOP yes", &
1371 : repeats=.FALSE., &
1372 : n_var=1, &
1373 : default_l_val=.FALSE., &
1374 10643 : lone_keyword_l_val=.TRUE.)
1375 10643 : CALL section_add_keyword(print_key, keyword)
1376 10643 : CALL keyword_release(keyword)
1377 : CALL keyword_create( &
1378 : keyword, __LOCATION__, &
1379 : name="PRINT_ALL", &
1380 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1381 : usage="PRINT_ALL yes", &
1382 : repeats=.FALSE., &
1383 : n_var=1, &
1384 : default_l_val=.FALSE., &
1385 10643 : lone_keyword_l_val=.TRUE.)
1386 10643 : CALL section_add_keyword(print_key, keyword)
1387 10643 : CALL keyword_release(keyword)
1388 10643 : CALL section_add_subsection(section, print_key)
1389 10643 : CALL section_release(print_key)
1390 :
1391 : ! Hirshfeld population analysis
1392 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1393 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1394 : print_level=medium_print_level, filename="__STD_OUT__", &
1395 10643 : common_iter_levels=1)
1396 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1397 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1398 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1399 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1400 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1401 10643 : CALL section_add_keyword(print_key, keyword)
1402 10643 : CALL keyword_release(keyword)
1403 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1404 : description="Type of shape function used for Hirshfeld partitioning.", &
1405 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1406 : default_i_val=shape_function_gaussian, &
1407 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1408 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1409 : "Atomic density expanded in multiple Gaussians"), &
1410 10643 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1411 10643 : CALL section_add_keyword(print_key, keyword)
1412 10643 : CALL keyword_release(keyword)
1413 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1414 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1415 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1416 : default_i_val=ref_charge_atomic, &
1417 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1418 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1419 10643 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1420 10643 : CALL section_add_keyword(print_key, keyword)
1421 10643 : CALL keyword_release(keyword)
1422 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1423 : description="Use user defined radii to generate Gaussians."// &
1424 : " These radii are defined by the keyword ATOMIC_RADII", &
1425 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1426 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1427 10643 : CALL section_add_keyword(print_key, keyword)
1428 10643 : CALL keyword_release(keyword)
1429 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1430 : description="Defines custom radii to setup the spherical Gaussians.", &
1431 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1432 : unit_str="angstrom", &
1433 10643 : type_of_var=real_t, n_var=-1)
1434 10643 : CALL section_add_keyword(print_key, keyword)
1435 10643 : CALL keyword_release(keyword)
1436 10643 : CALL section_add_subsection(section, print_key)
1437 10643 : CALL section_release(print_key)
1438 :
1439 : ! Print EEQ Charges
1440 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1441 : description="Controls the printing of the EEQ charges", &
1442 : print_level=debug_print_level, filename="__STD_OUT__", &
1443 : common_iter_levels=1, &
1444 42572 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1445 10643 : CALL section_add_subsection(section, print_key)
1446 10643 : CALL section_release(print_key)
1447 :
1448 : ! MAO (modified atomic orbital) analysis
1449 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1450 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1451 : print_level=debug_print_level, filename="__STD_OUT__", &
1452 : common_iter_levels=1, &
1453 31929 : citations=[Heinzmann1976, Ehrhardt1985])
1454 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1455 : description="Threshold for matrix elements in MAO determination.", &
1456 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1457 10643 : default_r_val=1.e-8_dp, type_of_var=real_t)
1458 10643 : CALL section_add_keyword(print_key, keyword)
1459 10643 : CALL keyword_release(keyword)
1460 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1461 : description="Basis set used to construct MAO's.", &
1462 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1463 : default_i_val=mao_basis_orb, &
1464 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1465 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1466 : "Read external basis (MAO)"), &
1467 10643 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1468 10643 : CALL section_add_keyword(print_key, keyword)
1469 10643 : CALL keyword_release(keyword)
1470 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1471 : description="Print out MAO reference basis.", &
1472 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1473 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1474 10643 : CALL section_add_keyword(print_key, keyword)
1475 10643 : CALL keyword_release(keyword)
1476 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PAO", &
1477 : description="Print out MAO in PAO format to be used for optimization or learning.", &
1478 : usage="PRINT_PAO {logical}", repeats=.FALSE., n_var=1, &
1479 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1480 10643 : CALL section_add_keyword(print_key, keyword)
1481 10643 : CALL keyword_release(keyword)
1482 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1483 : description="Threshold for gradient in MAO optimization.", &
1484 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1485 10643 : default_r_val=1.e-4_dp, type_of_var=real_t)
1486 10643 : CALL section_add_keyword(print_key, keyword)
1487 10643 : CALL keyword_release(keyword)
1488 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1489 : description="Threshold for electron defect in MAO optimization.", &
1490 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1491 10643 : default_r_val=1.e-3_dp, type_of_var=real_t)
1492 10643 : CALL section_add_keyword(print_key, keyword)
1493 10643 : CALL keyword_release(keyword)
1494 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1495 : description="Maximum allowed iterations for MAO optimization.", &
1496 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1497 10643 : default_i_val=0, type_of_var=integer_t)
1498 10643 : CALL section_add_keyword(print_key, keyword)
1499 10643 : CALL keyword_release(keyword)
1500 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1501 : description="Neglect 3 atom terms in MAO analysis.", &
1502 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1503 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1504 10643 : CALL section_add_keyword(print_key, keyword)
1505 10643 : CALL keyword_release(keyword)
1506 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1507 : description="Threshold for printing of AB shared electron numbers.", &
1508 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1509 10643 : default_r_val=1.e-2_dp, type_of_var=real_t)
1510 10643 : CALL section_add_keyword(print_key, keyword)
1511 10643 : CALL keyword_release(keyword)
1512 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1513 : description="Threshold for printing of ABC shared electron numbers.", &
1514 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1515 10643 : default_r_val=1.e-5_dp, type_of_var=real_t)
1516 10643 : CALL section_add_keyword(print_key, keyword)
1517 10643 : CALL keyword_release(keyword)
1518 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1519 : description="Calculate atomic contributions to the unassigned charge.", &
1520 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1521 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1522 10643 : CALL section_add_keyword(print_key, keyword)
1523 10643 : CALL keyword_release(keyword)
1524 10643 : CALL section_add_subsection(section, print_key)
1525 10643 : CALL section_release(print_key)
1526 :
1527 : !Minimal localized basis analysis
1528 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1529 : description="Controls the printing of the minimal localized basis analysis", &
1530 : print_level=debug_print_level, filename="__STD_OUT__", &
1531 : common_iter_levels=1, &
1532 21286 : citations=[Lu2004])
1533 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1534 : description="Threshold for matrix elements in basis determination.", &
1535 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1536 10643 : default_r_val=1.e-8_dp, type_of_var=real_t)
1537 10643 : CALL section_add_keyword(print_key, keyword)
1538 10643 : CALL keyword_release(keyword)
1539 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1540 : description="Orthogonalize the localized minimal basis.", &
1541 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1542 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1543 10643 : CALL section_add_keyword(print_key, keyword)
1544 10643 : CALL keyword_release(keyword)
1545 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1546 : description="Calculate Mayer Bond Orders.", &
1547 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1548 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1549 10643 : CALL section_add_keyword(print_key, keyword)
1550 10643 : CALL keyword_release(keyword)
1551 :
1552 10643 : NULLIFY (sub_print_key)
1553 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1554 : description="Write the minimal basis on Cube files.", &
1555 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1556 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1557 : description="The stride (X,Y,Z) used to write the cube file "// &
1558 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1559 : " 1 number valid for all components.", &
1560 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1561 10643 : CALL section_add_keyword(sub_print_key, keyword)
1562 10643 : CALL keyword_release(keyword)
1563 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1564 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1565 : "This keyword can be repeated several times "// &
1566 : "(useful if you have to specify many indexes).", &
1567 : usage="ATOM_LIST 1 2", &
1568 10643 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1569 10643 : CALL section_add_keyword(sub_print_key, keyword)
1570 10643 : CALL keyword_release(keyword)
1571 10643 : CALL section_add_subsection(print_key, sub_print_key)
1572 10643 : CALL section_release(sub_print_key)
1573 :
1574 10643 : NULLIFY (sub_print_key)
1575 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1576 : description="Write the minimal basis in Molden file format, for visualisation.", &
1577 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1578 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1579 : description="Unit for coordinates and cell in the MOLDEN file.", &
1580 : usage="UNIT ANGSTROM", &
1581 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1582 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1583 : enum_i_vals=[1, 2], &
1584 10643 : default_i_val=1)
1585 10643 : CALL section_add_keyword(sub_print_key, keyword)
1586 10643 : CALL keyword_release(keyword)
1587 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1588 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1589 : usage="WRITE_CELL T", &
1590 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1591 10643 : CALL section_add_keyword(sub_print_key, keyword)
1592 10643 : CALL keyword_release(keyword)
1593 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1594 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1595 : usage="WRITE_PSEUDO T", &
1596 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1597 10643 : CALL section_add_keyword(sub_print_key, keyword)
1598 10643 : CALL keyword_release(keyword)
1599 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1600 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1601 : "setting their atomic number to zero.", &
1602 : usage="MARK_GHOST T", &
1603 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1604 10643 : CALL section_add_keyword(sub_print_key, keyword)
1605 10643 : CALL keyword_release(keyword)
1606 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1607 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1608 : usage="NDIGITS {int}", &
1609 10643 : default_i_val=3)
1610 10643 : CALL section_add_keyword(sub_print_key, keyword)
1611 10643 : CALL keyword_release(keyword)
1612 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1613 : description="Representation of Gaussian-type orbitals", &
1614 : default_i_val=gto_spherical, &
1615 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1616 : enum_desc=s2a( &
1617 : "Cartesian Gaussian orbitals. Use with caution", &
1618 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1619 10643 : enum_i_vals=[gto_cartesian, gto_spherical])
1620 10643 : CALL section_add_keyword(sub_print_key, keyword)
1621 10643 : CALL keyword_release(keyword)
1622 10643 : CALL section_add_subsection(print_key, sub_print_key)
1623 10643 : CALL section_release(sub_print_key)
1624 :
1625 10643 : CALL section_add_subsection(section, print_key)
1626 10643 : CALL section_release(print_key)
1627 :
1628 : !Energy Decomposition Analysis
1629 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1630 : description="Controls energy decomposition analysis", &
1631 : print_level=debug_print_level, filename="__STD_OUT__", &
1632 : common_iter_levels=1, &
1633 21286 : citations=[Eriksen2020])
1634 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1635 : description="Use reference orbitals in canonical form.", &
1636 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1637 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1638 10643 : CALL section_add_keyword(print_key, keyword)
1639 10643 : CALL keyword_release(keyword)
1640 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1641 : description="Don't localize the MOs.", &
1642 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1643 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1644 10643 : CALL section_add_keyword(print_key, keyword)
1645 10643 : CALL keyword_release(keyword)
1646 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1647 : description="Calculate detailed atomic decomposition energies.", &
1648 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1649 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1650 10643 : CALL section_add_keyword(print_key, keyword)
1651 10643 : CALL keyword_release(keyword)
1652 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1653 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1654 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1655 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1656 10643 : default_r_val=0.0_dp, type_of_var=real_t)
1657 10643 : CALL section_add_keyword(print_key, keyword)
1658 10643 : CALL keyword_release(keyword)
1659 :
1660 10643 : CALL section_add_subsection(section, print_key)
1661 10643 : CALL section_release(print_key)
1662 :
1663 : ! IAO (Intrinsic atomic orbital) analysis
1664 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1665 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1666 : print_level=debug_print_level, filename="__STD_OUT__", &
1667 : common_iter_levels=1, &
1668 21286 : citations=[Knizia2013])
1669 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1670 : description="Threshold for matrix inversion eigenvalues.", &
1671 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1672 10643 : default_r_val=0.0_dp, type_of_var=real_t)
1673 10643 : CALL section_add_keyword(print_key, keyword)
1674 10643 : CALL keyword_release(keyword)
1675 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1676 : description="Threshold in occupation for vectors included.", &
1677 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1678 10643 : default_r_val=0.0_dp, type_of_var=real_t)
1679 10643 : CALL section_add_keyword(print_key, keyword)
1680 10643 : CALL keyword_release(keyword)
1681 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1682 : description="Calculate atomic charges from IAO.", &
1683 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1684 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1685 10643 : CALL section_add_keyword(print_key, keyword)
1686 10643 : CALL keyword_release(keyword)
1687 : ! IAO_MOLDEN
1688 10643 : NULLIFY (sub_print_key)
1689 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1690 : description="Write the IAO basis in Molden file format, for visualisation.", &
1691 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1692 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1693 : description="Unit for coordinates and cell in the MOLDEN file.", &
1694 : usage="UNIT ANGSTROM", &
1695 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1696 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1697 : enum_i_vals=[1, 2], &
1698 10643 : default_i_val=1)
1699 10643 : CALL section_add_keyword(sub_print_key, keyword)
1700 10643 : CALL keyword_release(keyword)
1701 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1702 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1703 : usage="WRITE_CELL T", &
1704 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1705 10643 : CALL section_add_keyword(sub_print_key, keyword)
1706 10643 : CALL keyword_release(keyword)
1707 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1708 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1709 : usage="WRITE_PSEUDO T", &
1710 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1711 10643 : CALL section_add_keyword(sub_print_key, keyword)
1712 10643 : CALL keyword_release(keyword)
1713 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1714 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1715 : "setting their atomic number to zero.", &
1716 : usage="MARK_GHOST T", &
1717 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1718 10643 : CALL section_add_keyword(sub_print_key, keyword)
1719 10643 : CALL keyword_release(keyword)
1720 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1721 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1722 : usage="NDIGITS {int}", &
1723 10643 : default_i_val=3)
1724 10643 : CALL section_add_keyword(sub_print_key, keyword)
1725 10643 : CALL keyword_release(keyword)
1726 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1727 : description="Representation of Gaussian-type orbitals", &
1728 : default_i_val=gto_spherical, &
1729 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1730 : enum_desc=s2a( &
1731 : "Cartesian Gaussian orbitals. Use with caution", &
1732 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1733 10643 : enum_i_vals=[gto_cartesian, gto_spherical])
1734 10643 : CALL section_add_keyword(sub_print_key, keyword)
1735 10643 : CALL keyword_release(keyword)
1736 10643 : CALL section_add_subsection(print_key, sub_print_key)
1737 10643 : CALL section_release(sub_print_key)
1738 : ! IAO_CUBES
1739 10643 : NULLIFY (sub_print_key)
1740 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1741 : description="Controls the printing of the IAO basis "// &
1742 : "as *.cube files.", &
1743 : print_level=high_print_level, common_iter_levels=1, &
1744 10643 : add_last=add_last_numeric, filename="")
1745 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1746 : description="The stride (X,Y,Z) used to write the cube file "// &
1747 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1748 : " 1 number valid for all components.", &
1749 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1750 10643 : CALL section_add_keyword(sub_print_key, keyword)
1751 10643 : CALL keyword_release(keyword)
1752 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1753 : description="append the cube files when they already exist", &
1754 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1755 10643 : CALL section_add_keyword(sub_print_key, keyword)
1756 10643 : CALL keyword_release(keyword)
1757 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1758 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1759 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1760 10643 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1761 10643 : CALL section_add_keyword(sub_print_key, keyword)
1762 10643 : CALL keyword_release(keyword)
1763 10643 : CALL section_add_subsection(print_key, sub_print_key)
1764 10643 : CALL section_release(sub_print_key)
1765 : ! One Center Expansion of IAO
1766 10643 : NULLIFY (sub_print_key)
1767 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1768 : description="Calculates single center expansion of IAOs ", &
1769 : print_level=high_print_level, common_iter_levels=1, &
1770 10643 : add_last=add_last_numeric, filename="")
1771 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1772 : description="Maximum l quantum number used in the expansion.", &
1773 10643 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1774 10643 : CALL section_add_keyword(sub_print_key, keyword)
1775 10643 : CALL keyword_release(keyword)
1776 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1777 : description="Max number of basis functions used in the expansion."// &
1778 : " Default is determined by the orbital basis set.", &
1779 10643 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1780 10643 : CALL section_add_keyword(sub_print_key, keyword)
1781 10643 : CALL keyword_release(keyword)
1782 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1783 : description="Append the OCE basis files when it already exists", &
1784 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1785 10643 : CALL section_add_keyword(sub_print_key, keyword)
1786 10643 : CALL keyword_release(keyword)
1787 10643 : CALL section_add_subsection(print_key, sub_print_key)
1788 10643 : CALL section_release(sub_print_key)
1789 : ! Intrinsic Bond orbitals
1790 10643 : NULLIFY (sub_print_key)
1791 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1792 : description="Calculate intrinsic bond orbitals using "// &
1793 : "localized MOs in IAO basis.", &
1794 : print_level=high_print_level, common_iter_levels=1, &
1795 10643 : add_last=add_last_numeric, filename="")
1796 :
1797 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1798 : description="Operator to be optimized for orbital localization", &
1799 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1800 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1801 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1802 : "Use Pipek-Mezey operator (order 4)", &
1803 : "Use L1 norm"), &
1804 10643 : default_i_val=do_iaoloc_pm2)
1805 10643 : CALL section_add_keyword(sub_print_key, keyword)
1806 10643 : CALL keyword_release(keyword)
1807 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1808 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1809 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1810 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1811 : enum_desc=s2a("Don't use energy localization.", &
1812 : "Use orbital energies for localization.", &
1813 : "Use occupation numbers for localization."), &
1814 10643 : default_i_val=do_iaoloc_enone)
1815 10643 : CALL section_add_keyword(sub_print_key, keyword)
1816 10643 : CALL keyword_release(keyword)
1817 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1818 : description="Weight given to energy localization, using f(e_i) function", &
1819 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1820 10643 : default_r_val=0.0_dp, type_of_var=real_t)
1821 10643 : CALL section_add_keyword(sub_print_key, keyword)
1822 10643 : CALL keyword_release(keyword)
1823 :
1824 : ! CHARGE CENTER AND SPREAD
1825 10643 : NULLIFY (subsection)
1826 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1827 : description="Calculation and printing of centers and spreads "// &
1828 : "of localized orbitals.", &
1829 : print_level=high_print_level, common_iter_levels=1, &
1830 10643 : add_last=add_last_numeric, filename="")
1831 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1832 : description="Use Berry phase position operator.", &
1833 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1834 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1835 10643 : CALL section_add_keyword(subsection, keyword)
1836 10643 : CALL keyword_release(keyword)
1837 10643 : CALL section_add_subsection(sub_print_key, subsection)
1838 10643 : CALL section_release(subsection)
1839 : ! IBO_MOLDEN
1840 10643 : NULLIFY (subsection)
1841 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1842 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1843 10643 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1844 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1845 : description="Unit for coordinates and cell in the MOLDEN file.", &
1846 : usage="UNIT ANGSTROM", &
1847 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1848 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1849 : enum_i_vals=[1, 2], &
1850 10643 : default_i_val=1)
1851 10643 : CALL section_add_keyword(subsection, keyword)
1852 10643 : CALL keyword_release(keyword)
1853 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1854 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1855 : usage="WRITE_CELL T", &
1856 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1857 10643 : CALL section_add_keyword(subsection, keyword)
1858 10643 : CALL keyword_release(keyword)
1859 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1860 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1861 : usage="WRITE_PSEUDO T", &
1862 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1863 10643 : CALL section_add_keyword(subsection, keyword)
1864 10643 : CALL keyword_release(keyword)
1865 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1866 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1867 : "setting their atomic number to zero.", &
1868 : usage="MARK_GHOST T", &
1869 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1870 10643 : CALL section_add_keyword(subsection, keyword)
1871 10643 : CALL keyword_release(keyword)
1872 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1873 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1874 : usage="NDIGITS {int}", &
1875 10643 : default_i_val=3)
1876 10643 : CALL section_add_keyword(subsection, keyword)
1877 10643 : CALL keyword_release(keyword)
1878 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1879 : description="Representation of Gaussian-type orbitals", &
1880 : default_i_val=gto_spherical, &
1881 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1882 : enum_desc=s2a( &
1883 : "Cartesian Gaussian orbitals. Use with caution", &
1884 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1885 10643 : enum_i_vals=[gto_cartesian, gto_spherical])
1886 10643 : CALL section_add_keyword(subsection, keyword)
1887 10643 : CALL keyword_release(keyword)
1888 10643 : CALL section_add_subsection(sub_print_key, subsection)
1889 10643 : CALL section_release(subsection)
1890 : ! IAO_CUBES
1891 10643 : NULLIFY (subsection)
1892 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1893 : description="Controls the printing of the IBO orbitals "// &
1894 : "as *.cube files.", &
1895 : print_level=high_print_level, common_iter_levels=1, &
1896 10643 : add_last=add_last_numeric, filename="")
1897 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1898 : description="The stride (X,Y,Z) used to write the cube file "// &
1899 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1900 : " 1 number valid for all components.", &
1901 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1902 10643 : CALL section_add_keyword(subsection, keyword)
1903 10643 : CALL keyword_release(keyword)
1904 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1905 : description="append the cube files when they already exist", &
1906 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1907 10643 : CALL section_add_keyword(subsection, keyword)
1908 10643 : CALL keyword_release(keyword)
1909 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1910 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1911 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1912 10643 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1913 10643 : CALL section_add_keyword(subsection, keyword)
1914 10643 : CALL keyword_release(keyword)
1915 :
1916 10643 : CALL section_add_subsection(sub_print_key, subsection)
1917 10643 : CALL section_release(subsection)
1918 10643 : CALL section_add_subsection(print_key, sub_print_key)
1919 10643 : CALL section_release(sub_print_key)
1920 :
1921 10643 : NULLIFY (sub_print_key)
1922 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, name="IAO_OVERLAP", &
1923 : description="Controls the printout required for ROSE.", &
1924 10643 : print_level=debug_print_level, filename="CP2K_ROSE")
1925 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1926 : description="Specify the number of digits used to print the MO information.", &
1927 10643 : default_i_val=6)
1928 10643 : CALL section_add_keyword(sub_print_key, keyword)
1929 10643 : CALL keyword_release(keyword)
1930 10643 : CALL section_add_subsection(print_key, sub_print_key)
1931 10643 : CALL section_release(sub_print_key)
1932 :
1933 10643 : CALL section_add_subsection(section, print_key)
1934 10643 : CALL section_release(print_key)
1935 : ! END OF IAO_ANALYSIS SECTION
1936 :
1937 : !DOS from density matrix
1938 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1939 : description="Controls the printing of the DOS from the density matrix. "// &
1940 : "This allows the calculation of the DOS even in density matrix based "// &
1941 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1942 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1943 : "Hartree-Fock NYI, values will be wrong. "// &
1944 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1945 : "Assumes absence of spin polarization (so far).", &
1946 : print_level=high_print_level, common_iter_levels=3, &
1947 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1948 10643 : add_last=add_last_numeric, filename="energy-windows")
1949 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1950 : description="The number of energy windows.", &
1951 : usage="N_WINDOWS 200", &
1952 10643 : default_i_val=100)
1953 10643 : CALL section_add_keyword(print_key, keyword)
1954 10643 : CALL keyword_release(keyword)
1955 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1956 : description="Filtering threshold for sparse matrix operations.", &
1957 : usage="EPS_FILTER 1.0E-6", &
1958 10643 : default_r_val=1.0E-14_dp)
1959 10643 : CALL section_add_keyword(print_key, keyword)
1960 10643 : CALL keyword_release(keyword)
1961 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1962 : description="Restricts the energy windows to states close to the fermi level", &
1963 : usage="RESTRICT_RANGE .TRUE.", &
1964 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1965 10643 : CALL section_add_keyword(print_key, keyword)
1966 10643 : CALL keyword_release(keyword)
1967 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1968 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1969 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1970 : usage="RANGE 1", &
1971 10643 : default_r_val=1.0_dp)
1972 10643 : CALL section_add_keyword(print_key, keyword)
1973 10643 : CALL keyword_release(keyword)
1974 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1975 : description="Print the energy windows to cube files", &
1976 : usage="PRINT_CUBES .TRUE.", &
1977 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1978 10643 : CALL section_add_keyword(print_key, keyword)
1979 10643 : CALL keyword_release(keyword)
1980 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1981 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1982 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1983 : " 1 number valid for all components.", &
1984 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1985 10643 : CALL section_add_keyword(print_key, keyword)
1986 10643 : CALL keyword_release(keyword)
1987 10643 : CALL section_add_subsection(section, print_key)
1988 10643 : CALL section_release(print_key)
1989 :
1990 : ! Hamiltonian in CSR format
1991 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1992 : description="Write the KS matrix in CSR format into a file.", &
1993 10643 : print_level=debug_print_level, filename="")
1994 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1995 : description="Threshold on the absolute value of the elements to be printed out. "// &
1996 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1997 : "if the block contains at least one non-zero element.", &
1998 : usage="THRESHOLD {real}", &
1999 : repeats=.FALSE., &
2000 10643 : default_r_val=0.0_dp)
2001 10643 : CALL section_add_keyword(print_key, keyword)
2002 10643 : CALL keyword_release(keyword)
2003 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2004 : description="Print only the upper triangular part of the matrix. ", &
2005 : usage="UPPER_TRIANGULAR {logical}", &
2006 : repeats=.FALSE., &
2007 : default_l_val=.FALSE., &
2008 10643 : lone_keyword_l_val=.TRUE.)
2009 10643 : CALL section_add_keyword(print_key, keyword)
2010 10643 : CALL keyword_release(keyword)
2011 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2012 : description="Whether or not to generate the file in a binary format. ", &
2013 : usage="BINARY {logical}", &
2014 : repeats=.FALSE., &
2015 : default_l_val=.FALSE., &
2016 10643 : lone_keyword_l_val=.TRUE.)
2017 10643 : CALL section_add_keyword(print_key, keyword)
2018 10643 : CALL keyword_release(keyword)
2019 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2020 : description="Print the KS matrix in real-space instead of k-space.. ", &
2021 : usage="REAL_SPACE {logical}", &
2022 : repeats=.FALSE., &
2023 : default_l_val=.FALSE., &
2024 10643 : lone_keyword_l_val=.TRUE.)
2025 10643 : CALL section_add_keyword(print_key, keyword)
2026 10643 : CALL keyword_release(keyword)
2027 10643 : CALL section_add_subsection(section, print_key)
2028 10643 : CALL section_release(print_key)
2029 :
2030 : ! Overlap in CSR format
2031 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
2032 : description="Write the overlap matrix in CSR format into a file.", &
2033 10643 : print_level=debug_print_level, filename="")
2034 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2035 : description="Threshold on the absolute value of the elements to be printed out. "// &
2036 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2037 : "if the block contains at least one non-zero element.", &
2038 : usage="THRESHOLD {real}", &
2039 : repeats=.FALSE., &
2040 10643 : default_r_val=0.0_dp)
2041 10643 : CALL section_add_keyword(print_key, keyword)
2042 10643 : CALL keyword_release(keyword)
2043 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2044 : description="Print only the upper triangular part of the matrix. ", &
2045 : usage="UPPER_TRIANGULAR {logical}", &
2046 : repeats=.FALSE., &
2047 : default_l_val=.FALSE., &
2048 10643 : lone_keyword_l_val=.TRUE.)
2049 10643 : CALL section_add_keyword(print_key, keyword)
2050 10643 : CALL keyword_release(keyword)
2051 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2052 : description="Whether or not to generate the file in a binary format. ", &
2053 : usage="BINARY {logical}", &
2054 : repeats=.FALSE., &
2055 : default_l_val=.FALSE., &
2056 10643 : lone_keyword_l_val=.TRUE.)
2057 10643 : CALL section_add_keyword(print_key, keyword)
2058 10643 : CALL keyword_release(keyword)
2059 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2060 : description="Print the overlap matrix in real-space instead of k-space.. ", &
2061 : usage="REAL_SPACE {logical}", &
2062 : repeats=.FALSE., &
2063 : default_l_val=.FALSE., &
2064 10643 : lone_keyword_l_val=.TRUE.)
2065 10643 : CALL section_add_keyword(print_key, keyword)
2066 10643 : CALL keyword_release(keyword)
2067 10643 : CALL section_add_subsection(section, print_key)
2068 10643 : CALL section_release(print_key)
2069 :
2070 : ! Core Hamiltonian in CSR format
2071 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
2072 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
2073 10643 : print_level=debug_print_level, filename="")
2074 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2075 : description="Threshold on the absolute value of the elements to be printed out. "// &
2076 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2077 : "if the block contains at least one non-zero element.", &
2078 : usage="THRESHOLD {real}", &
2079 : repeats=.FALSE., &
2080 10643 : default_r_val=0.0_dp)
2081 10643 : CALL section_add_keyword(print_key, keyword)
2082 10643 : CALL keyword_release(keyword)
2083 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2084 : description="Print only the upper triangular part of the matrix. ", &
2085 : usage="UPPER_TRIANGULAR {logical}", &
2086 : repeats=.FALSE., &
2087 : default_l_val=.FALSE., &
2088 10643 : lone_keyword_l_val=.TRUE.)
2089 10643 : CALL section_add_keyword(print_key, keyword)
2090 10643 : CALL keyword_release(keyword)
2091 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2092 : description="Whether or not to generate the file in a binary format. ", &
2093 : usage="BINARY {logical}", &
2094 : repeats=.FALSE., &
2095 : default_l_val=.FALSE., &
2096 10643 : lone_keyword_l_val=.TRUE.)
2097 10643 : CALL section_add_keyword(print_key, keyword)
2098 10643 : CALL keyword_release(keyword)
2099 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2100 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
2101 : usage="REAL_SPACE {logical}", &
2102 : repeats=.FALSE., &
2103 : default_l_val=.FALSE., &
2104 10643 : lone_keyword_l_val=.TRUE.)
2105 10643 : CALL section_add_keyword(print_key, keyword)
2106 10643 : CALL keyword_release(keyword)
2107 10643 : CALL section_add_subsection(section, print_key)
2108 10643 : CALL section_release(print_key)
2109 :
2110 : ! Density Matrix in CSR format
2111 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
2112 : description="Write the density matrix in CSR format into a file.", &
2113 10643 : print_level=debug_print_level, filename="")
2114 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2115 : description="Threshold on the absolute value of the elements to be printed out. "// &
2116 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2117 : "if the block contains at least one non-zero element.", &
2118 : usage="THRESHOLD {real}", &
2119 : repeats=.FALSE., &
2120 10643 : default_r_val=0.0_dp)
2121 10643 : CALL section_add_keyword(print_key, keyword)
2122 10643 : CALL keyword_release(keyword)
2123 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2124 : description="Print only the upper triangular part of the matrix. ", &
2125 : usage="UPPER_TRIANGULAR {logical}", &
2126 : repeats=.FALSE., &
2127 : default_l_val=.FALSE., &
2128 10643 : lone_keyword_l_val=.TRUE.)
2129 10643 : CALL section_add_keyword(print_key, keyword)
2130 10643 : CALL keyword_release(keyword)
2131 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2132 : description="Whether or not to generate the file in a binary format. ", &
2133 : usage="BINARY {logical}", &
2134 : repeats=.FALSE., &
2135 : default_l_val=.FALSE., &
2136 10643 : lone_keyword_l_val=.TRUE.)
2137 10643 : CALL section_add_keyword(print_key, keyword)
2138 10643 : CALL keyword_release(keyword)
2139 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2140 : description="Print the density matrix in real-space instead of k-space.. ", &
2141 : usage="REAL_SPACE {logical}", &
2142 : repeats=.FALSE., &
2143 : default_l_val=.FALSE., &
2144 10643 : lone_keyword_l_val=.TRUE.)
2145 10643 : CALL section_add_keyword(print_key, keyword)
2146 10643 : CALL keyword_release(keyword)
2147 10643 : CALL section_add_subsection(section, print_key)
2148 10643 : CALL section_release(print_key)
2149 :
2150 : ! interaction adjacency matrix
2151 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2152 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2153 : "interaction between atoms (according to overlapping basis functions). The "// &
2154 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2155 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2156 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2157 10643 : print_level=debug_print_level, filename="")
2158 10643 : CALL section_add_subsection(section, print_key)
2159 10643 : CALL section_release(print_key)
2160 :
2161 : ! Xray diffraction
2162 : CALL cp_print_key_section_create( &
2163 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2164 : description="Calculate and print the coherent X-ray "// &
2165 : "diffraction spectrum", &
2166 : print_level=debug_print_level, &
2167 : filename="", &
2168 31929 : citations=[Krack2000, Krack2002])
2169 : CALL keyword_create( &
2170 : keyword, __LOCATION__, &
2171 : name="Q_MAX", &
2172 : variants=["Q_MAXIMUM"], &
2173 : description="Maximum Q value calculated for the spectrum", &
2174 : usage="Q_MAX {real}", &
2175 : repeats=.FALSE., &
2176 : n_var=1, &
2177 : type_of_var=real_t, &
2178 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2179 : unit_str="angstrom^-1"), &
2180 21286 : unit_str="angstrom^-1")
2181 10643 : CALL section_add_keyword(print_key, keyword)
2182 10643 : CALL keyword_release(keyword)
2183 10643 : CALL section_add_subsection(section, print_key)
2184 10643 : CALL section_release(print_key)
2185 :
2186 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2187 : description="Calculate and print the electric field gradients "// &
2188 : "at atomic positions", &
2189 : print_level=debug_print_level, &
2190 10643 : filename="__STD_OUT__")
2191 :
2192 : CALL keyword_create(keyword, __LOCATION__, &
2193 : name="INTERPOLATION", &
2194 : description="Use interpolation method from real space grid", &
2195 : usage="INTERPOLATION {logical}", &
2196 : repeats=.FALSE., &
2197 : n_var=1, &
2198 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2199 10643 : CALL section_add_keyword(print_key, keyword)
2200 10643 : CALL keyword_release(keyword)
2201 :
2202 : CALL keyword_create(keyword, __LOCATION__, &
2203 : name="GSPACE_SMOOTHING", &
2204 : description="Use a G-space smoothing function", &
2205 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2206 : repeats=.FALSE., &
2207 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2208 10643 : type_of_var=real_t)
2209 10643 : CALL section_add_keyword(print_key, keyword)
2210 10643 : CALL keyword_release(keyword)
2211 :
2212 : CALL keyword_create(keyword, __LOCATION__, &
2213 : name="DEBUG", &
2214 : description="Print additional debug output", &
2215 : usage="DEBUG {logical}", &
2216 : repeats=.FALSE., &
2217 : n_var=1, &
2218 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2219 10643 : CALL section_add_keyword(print_key, keyword)
2220 10643 : CALL keyword_release(keyword)
2221 :
2222 10643 : CALL create_gspace_interp_section(subsection)
2223 10643 : CALL section_add_subsection(print_key, subsection)
2224 10643 : CALL section_release(subsection)
2225 :
2226 10643 : CALL section_add_subsection(section, print_key)
2227 10643 : CALL section_release(print_key)
2228 :
2229 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2230 : description="Print the two quantities needed in the basis molopt generation:"// &
2231 : " total energy and condition number of the overlap matrix (S matrix)", &
2232 : print_level=debug_print_level, &
2233 10643 : filename="__STD_OUT__")
2234 10643 : CALL section_add_subsection(section, print_key)
2235 10643 : CALL section_release(print_key)
2236 :
2237 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2238 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2239 : " at atomic positions", &
2240 : print_level=debug_print_level, &
2241 10643 : filename="__STD_OUT__")
2242 :
2243 : CALL keyword_create(keyword, __LOCATION__, &
2244 : name="INTERACTION_RADIUS", &
2245 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2246 : usage="INTERACTION_RADIUS radius {real}", &
2247 : repeats=.FALSE., &
2248 : n_var=1, default_r_val=10._dp, &
2249 10643 : type_of_var=real_t)
2250 10643 : CALL section_add_keyword(print_key, keyword)
2251 10643 : CALL keyword_release(keyword)
2252 :
2253 10643 : CALL section_add_subsection(section, print_key)
2254 10643 : CALL section_release(print_key)
2255 :
2256 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2257 : description="Optimize the exponents of the LRI basis set", &
2258 : print_level=low_print_level, &
2259 10643 : filename="OPTIMIZED_LRI_BASIS")
2260 10643 : CALL section_add_subsection(section, print_key)
2261 10643 : CALL section_release(print_key)
2262 :
2263 : CALL cp_print_key_section_create( &
2264 : print_key, __LOCATION__, name="PLUS_U", &
2265 : description="Controls the printing for the DFT+U methods", &
2266 : print_level=high_print_level, &
2267 : filename="__STD_OUT__", &
2268 : each_iter_names=s2a("QS_SCF"), &
2269 : each_iter_values=[0], &
2270 31929 : citations=[Dudarev1997, Dudarev1998])
2271 10643 : CALL section_add_subsection(section, print_key)
2272 10643 : CALL section_release(print_key)
2273 :
2274 : CALL cp_print_key_section_create( &
2275 : print_key, __LOCATION__, name="CHARGEMOL", &
2276 : description="Write .wfx input file for Chargemol", &
2277 : print_level=debug_print_level + 1, &
2278 : filename="CHARGEMOL", &
2279 10643 : add_last=add_last_numeric)
2280 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2281 : description="Specifies the maximum number of backup copies.", &
2282 : usage="BACKUP_COPIES {int}", &
2283 10643 : default_i_val=1)
2284 10643 : CALL section_add_keyword(print_key, keyword)
2285 10643 : CALL keyword_release(keyword)
2286 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2287 : description="Write information about cell periodicity.", &
2288 : usage="PERIODIC {LOGICAL}", &
2289 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2290 10643 : CALL section_add_keyword(print_key, keyword)
2291 10643 : CALL keyword_release(keyword)
2292 10643 : CALL section_add_subsection(section, print_key)
2293 10643 : CALL section_release(print_key)
2294 :
2295 : CALL cp_print_key_section_create( &
2296 : print_key, __LOCATION__, name="SCCS", &
2297 : description="Controls the printing for the SCCS models", &
2298 : print_level=high_print_level, &
2299 : filename="__STD_OUT__", &
2300 : each_iter_names=s2a("QS_SCF"), &
2301 : each_iter_values=[0], &
2302 42572 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2303 :
2304 10643 : NULLIFY (sub_print_key)
2305 :
2306 : CALL cp_print_key_section_create( &
2307 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2308 : description="Controls the printing of the cube files with "// &
2309 : "the norm of the density gradient |∇ρ| "// &
2310 : "used by the SCCS model.", &
2311 : print_level=debug_print_level, &
2312 : filename="", &
2313 : each_iter_names=s2a("QS_SCF"), &
2314 10643 : each_iter_values=[0])
2315 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2316 : description="The stride (X,Y,Z) used to write the cube file "// &
2317 : "(larger values result in smaller cube files). You can provide 3 "// &
2318 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2319 : n_var=-1, &
2320 : default_i_vals=[2, 2, 2], &
2321 : type_of_var=integer_t, &
2322 10643 : repeats=.FALSE.)
2323 10643 : CALL section_add_keyword(sub_print_key, keyword)
2324 10643 : CALL keyword_release(keyword)
2325 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2326 : description="Append the cube files when they already exist", &
2327 : default_l_val=.FALSE., &
2328 : lone_keyword_l_val=.TRUE., &
2329 10643 : repeats=.FALSE.)
2330 10643 : CALL section_add_keyword(sub_print_key, keyword)
2331 10643 : CALL keyword_release(keyword)
2332 10643 : CALL section_add_subsection(print_key, sub_print_key)
2333 10643 : CALL section_release(sub_print_key)
2334 :
2335 : CALL cp_print_key_section_create( &
2336 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2337 : description="Controls the printing of the cube files with "// &
2338 : "the dielectric function used by the SCCS model. "// &
2339 : "This function determines the cavity formed by a solute in "// &
2340 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2341 : print_level=debug_print_level, &
2342 : filename="", &
2343 : each_iter_names=s2a("QS_SCF"), &
2344 : each_iter_values=[0], &
2345 42572 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2346 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2347 : description="The stride (X,Y,Z) used to write the cube file "// &
2348 : "(larger values result in smaller cube files). You can provide 3 "// &
2349 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2350 : n_var=-1, &
2351 : default_i_vals=[2, 2, 2], &
2352 : type_of_var=integer_t, &
2353 10643 : repeats=.FALSE.)
2354 10643 : CALL section_add_keyword(sub_print_key, keyword)
2355 10643 : CALL keyword_release(keyword)
2356 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2357 : description="Append the cube files when they already exist", &
2358 : default_l_val=.FALSE., &
2359 : lone_keyword_l_val=.TRUE., &
2360 10643 : repeats=.FALSE.)
2361 10643 : CALL section_add_keyword(sub_print_key, keyword)
2362 10643 : CALL keyword_release(keyword)
2363 10643 : CALL section_add_subsection(print_key, sub_print_key)
2364 10643 : CALL section_release(sub_print_key)
2365 :
2366 : CALL cp_print_key_section_create( &
2367 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2368 : description="Controls the printing of the cube files with the "// &
2369 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2370 : print_level=debug_print_level, &
2371 : filename="", &
2372 : each_iter_names=s2a("QS_SCF"), &
2373 : each_iter_values=[0], &
2374 42572 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2375 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2376 : description="The stride (X,Y,Z) used to write the cube file "// &
2377 : "(larger values result in smaller cube files). You can provide 3 "// &
2378 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2379 : n_var=-1, &
2380 : default_i_vals=[2, 2, 2], &
2381 : type_of_var=integer_t, &
2382 10643 : repeats=.FALSE.)
2383 10643 : CALL section_add_keyword(sub_print_key, keyword)
2384 10643 : CALL keyword_release(keyword)
2385 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2386 : description="Append the cube files when they already exist", &
2387 : default_l_val=.FALSE., &
2388 : lone_keyword_l_val=.TRUE., &
2389 10643 : repeats=.FALSE.)
2390 10643 : CALL section_add_keyword(sub_print_key, keyword)
2391 10643 : CALL keyword_release(keyword)
2392 10643 : CALL section_add_subsection(print_key, sub_print_key)
2393 10643 : CALL section_release(sub_print_key)
2394 :
2395 : CALL cp_print_key_section_create( &
2396 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2397 : description="Controls the printing of the cube files with the "// &
2398 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2399 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2400 : print_level=debug_print_level, &
2401 : filename="", &
2402 : each_iter_names=s2a("QS_SCF"), &
2403 : each_iter_values=[0], &
2404 42572 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2405 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2406 : description="The stride (X,Y,Z) used to write the cube file "// &
2407 : "(larger values result in smaller cube files). You can provide 3 "// &
2408 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2409 : n_var=-1, &
2410 : default_i_vals=[2, 2, 2], &
2411 : type_of_var=integer_t, &
2412 10643 : repeats=.FALSE.)
2413 10643 : CALL section_add_keyword(sub_print_key, keyword)
2414 10643 : CALL keyword_release(keyword)
2415 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2416 : description="Append the cube files when they already exist", &
2417 : default_l_val=.FALSE., &
2418 : lone_keyword_l_val=.TRUE., &
2419 10643 : repeats=.FALSE.)
2420 10643 : CALL section_add_keyword(sub_print_key, keyword)
2421 10643 : CALL keyword_release(keyword)
2422 10643 : CALL section_add_subsection(print_key, sub_print_key)
2423 10643 : CALL section_release(sub_print_key)
2424 :
2425 : CALL cp_print_key_section_create( &
2426 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2427 : description="Controls the printing of the cube files with the "// &
2428 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2429 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2430 : print_level=debug_print_level, &
2431 : filename="", &
2432 : each_iter_names=s2a("QS_SCF"), &
2433 : each_iter_values=[0], &
2434 42572 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2435 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2436 : description="The stride (X,Y,Z) used to write the cube file "// &
2437 : "(larger values result in smaller cube files). You can provide 3 "// &
2438 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2439 : n_var=-1, &
2440 : default_i_vals=[2, 2, 2], &
2441 : type_of_var=integer_t, &
2442 10643 : repeats=.FALSE.)
2443 10643 : CALL section_add_keyword(sub_print_key, keyword)
2444 10643 : CALL keyword_release(keyword)
2445 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2446 : description="Append the cube files when they already exist", &
2447 : default_l_val=.FALSE., &
2448 : lone_keyword_l_val=.TRUE., &
2449 10643 : repeats=.FALSE.)
2450 10643 : CALL section_add_keyword(sub_print_key, keyword)
2451 10643 : CALL keyword_release(keyword)
2452 10643 : CALL section_add_subsection(print_key, sub_print_key)
2453 10643 : CALL section_release(sub_print_key)
2454 :
2455 10643 : CALL section_add_subsection(section, print_key)
2456 10643 : CALL section_release(print_key)
2457 :
2458 10643 : END SUBROUTINE create_print_dft_section
2459 :
2460 : ! **************************************************************************************************
2461 : !> \brief ...
2462 : !> \param section ...
2463 : !> \author JGH
2464 : ! **************************************************************************************************
2465 10643 : SUBROUTINE create_bandstructure_section(section)
2466 : TYPE(section_type), POINTER :: section
2467 :
2468 : TYPE(keyword_type), POINTER :: keyword
2469 : TYPE(section_type), POINTER :: subsection
2470 :
2471 10643 : CPASSERT(.NOT. ASSOCIATED(section))
2472 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2473 : description="Specifies the k-points used in band structure calculation.", &
2474 10643 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2475 :
2476 10643 : NULLIFY (keyword)
2477 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2478 : description="File name used for band structure", &
2479 : usage="FILE_NAME <filename>", default_c_val="", &
2480 10643 : type_of_var=char_t, n_var=1)
2481 10643 : CALL section_add_keyword(section, keyword)
2482 10643 : CALL keyword_release(keyword)
2483 :
2484 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2485 : variants=["ADDED_BANDS"], &
2486 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2487 21286 : default_i_val=0)
2488 10643 : CALL section_add_keyword(section, keyword)
2489 10643 : CALL keyword_release(keyword)
2490 :
2491 10643 : NULLIFY (subsection)
2492 10643 : CALL create_kpoint_set_section(subsection)
2493 10643 : CALL section_add_subsection(section, subsection)
2494 10643 : CALL section_release(subsection)
2495 :
2496 10643 : END SUBROUTINE create_bandstructure_section
2497 :
2498 31929 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2499 : TYPE(section_type), POINTER :: print_key
2500 :
2501 : TYPE(keyword_type), POINTER :: keyword
2502 31929 : NULLIFY (keyword)
2503 :
2504 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2505 : description="Filename extension for openPMD files, including the dot and "// &
2506 : "(for optionally activating file encoding) a file expansion pattern.", &
2507 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2508 31929 : type_of_var=char_t)
2509 31929 : CALL section_add_keyword(print_key, keyword)
2510 31929 : CALL keyword_release(keyword)
2511 :
2512 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2513 : description="Inline runtime config for openPMD output. Note that inline "// &
2514 : "specifications are subject to restrictions imposed by the input "// &
2515 : "file format, making this option useful only for very simple use cases. "// &
2516 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2517 31929 : default_c_val="{}", type_of_var=char_t)
2518 31929 : CALL section_add_keyword(print_key, keyword)
2519 31929 : CALL keyword_release(keyword)
2520 :
2521 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2522 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2523 31929 : type_of_var=char_t)
2524 31929 : CALL section_add_keyword(print_key, keyword)
2525 31929 : CALL keyword_release(keyword)
2526 :
2527 31929 : END SUBROUTINE add_generic_openpmd_arguments
2528 :
2529 : ! **************************************************************************************************
2530 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2531 : !> \param print_key ...
2532 : ! **************************************************************************************************
2533 21286 : SUBROUTINE create_mo_section( &
2534 : print_key, section_name, description, stride_default, stride_usage, &
2535 : print_level, do_write_keyname)
2536 :
2537 : TYPE(section_type), POINTER :: print_key
2538 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2539 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2540 : INTEGER, INTENT(IN) :: print_level
2541 :
2542 : TYPE(keyword_type), POINTER :: keyword
2543 :
2544 21286 : NULLIFY (keyword)
2545 :
2546 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2547 : description="Controls the printing of the molecular orbitals (MOs) as " &
2548 : //TRIM(ADJUSTL(description))// &
2549 : " files."// &
2550 : " It can be used during a Real Time calculation to print the MOs."// &
2551 : " In this case, the density corresponding to the time dependent MO is printed"// &
2552 : " instead of the wave-function.", &
2553 21286 : print_level=print_level, filename="")
2554 :
2555 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2556 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2557 : "(larger values result in smaller "// &
2558 : TRIM(ADJUSTL(description))// &
2559 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2560 : " 1 number valid for all components.", &
2561 21286 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2562 21286 : CALL section_add_keyword(print_key, keyword)
2563 21286 : CALL keyword_release(keyword)
2564 :
2565 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2566 : description="If the MO " &
2567 : //TRIM(ADJUSTL(description)) &
2568 : //" file should be written. If false, the eigenvalues are still computed."// &
2569 : " Can also be useful in combination with STM calculations", &
2570 21286 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2571 21286 : CALL section_add_keyword(print_key, keyword)
2572 21286 : CALL keyword_release(keyword)
2573 :
2574 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2575 : description="If the printkey is activated controls the number of lumos"// &
2576 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2577 21286 : default_i_val=0)
2578 21286 : CALL section_add_keyword(print_key, keyword)
2579 21286 : CALL keyword_release(keyword)
2580 :
2581 : CALL keyword_create( &
2582 : keyword, __LOCATION__, name="nhomo", &
2583 : description="If the printkey is activated controls the number of homos that dumped as "// &
2584 : TRIM(ADJUSTL(description))// &
2585 : " (-1=all),"// &
2586 : " eigenvalues are always all dumped", &
2587 21286 : default_i_val=1)
2588 21286 : CALL section_add_keyword(print_key, keyword)
2589 21286 : CALL keyword_release(keyword)
2590 :
2591 : CALL keyword_create( &
2592 : keyword, __LOCATION__, name="homo_list", &
2593 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2594 : " eigenvalues are always all dumped. It overrides nhomo.", &
2595 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2596 21286 : n_var=-1, repeats=.TRUE.)
2597 21286 : CALL section_add_keyword(print_key, keyword)
2598 21286 : CALL keyword_release(keyword)
2599 :
2600 21286 : END SUBROUTINE create_mo_section
2601 :
2602 21286 : SUBROUTINE create_e_density_section( &
2603 : print_key, section_name, description, stride_default, &
2604 : stride_usage, print_level)
2605 :
2606 : TYPE(section_type), POINTER :: print_key
2607 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2608 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2609 : INTEGER, INTENT(IN) :: print_level
2610 :
2611 : TYPE(keyword_type), POINTER :: keyword
2612 :
2613 21286 : NULLIFY (keyword)
2614 :
2615 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2616 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2617 : "the electronic density and, for LSD calculations, the spin density.", &
2618 21286 : print_level=print_level, filename="")
2619 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2620 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2621 : "(larger values result in smaller "// &
2622 : TRIM(ADJUSTL(description))// &
2623 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2624 : " 1 number valid for all components.", &
2625 21286 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2626 21286 : CALL section_add_keyword(print_key, keyword)
2627 21286 : CALL keyword_release(keyword)
2628 :
2629 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2630 : description="Which parts of the density to include. In GAPW the electronic density "// &
2631 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2632 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2633 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2634 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2635 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2636 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2637 : "only contain the valence electron density.", &
2638 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2639 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2640 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2641 : "Print (hard+soft) density. Only has an effect "// &
2642 : "if PAW atoms are present. NOTE: The total "// &
2643 : "in real space might exhibit unphysical features "// &
2644 : "like spikes due to the finite and thus "// &
2645 : "truncated g vector", &
2646 : "Print only the soft density"), &
2647 : enum_i_vals=[e_dens_total_hard_approx, &
2648 : e_dens_total_density, &
2649 : e_dens_soft_density], &
2650 21286 : default_i_val=e_dens_total_hard_approx)
2651 21286 : CALL section_add_keyword(print_key, keyword)
2652 21286 : CALL keyword_release(keyword)
2653 :
2654 21286 : END SUBROUTINE create_e_density_section
2655 :
2656 : ! **************************************************************************************************
2657 : !> \brief Helper to create ELF print sections (cube or openPMD)
2658 : !> \param print_key section handle (output)
2659 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2660 : !> \param description Either "cube" or "openPMD", for the descriptions.
2661 : !> \param stride_default default stride values
2662 : !> \param stride_usage usage string for stride
2663 : !> \param print_level print level
2664 : !> \param filename output filename (empty string for default)
2665 21286 : SUBROUTINE create_elf_print_section( &
2666 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2667 :
2668 : TYPE(section_type), POINTER :: print_key
2669 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2670 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2671 : INTEGER, INTENT(IN) :: print_level
2672 : TYPE(keyword_type), POINTER :: keyword
2673 :
2674 21286 : NULLIFY (keyword)
2675 :
2676 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2677 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2678 : " files with the electron localization function (ELF). "// &
2679 : "Note that the value of ELF is defined between 0 and 1: "// &
2680 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2681 21286 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2682 :
2683 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2684 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2685 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2686 21286 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2687 21286 : CALL section_add_keyword(print_key, keyword)
2688 21286 : CALL keyword_release(keyword)
2689 :
2690 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2691 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2692 21286 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2693 21286 : CALL section_add_keyword(print_key, keyword)
2694 21286 : CALL keyword_release(keyword)
2695 21286 : END SUBROUTINE create_elf_print_section
2696 :
2697 : ! **************************************************************************************************
2698 : !> \brief Add projected-DOS related keywords to a DOS or XAS PDOS print section.
2699 : !> \param print_key print key section to add keywords to
2700 : !> \param xas_mode if true, add keywords for the XAS-specific standalone PDOS section
2701 : ! **************************************************************************************************
2702 42553 : SUBROUTINE add_dos_keywords(print_key, xas_mode)
2703 :
2704 : TYPE(section_type), POINTER :: print_key
2705 : LOGICAL, INTENT(IN) :: xas_mode
2706 :
2707 : TYPE(keyword_type), POINTER :: keyword
2708 : TYPE(section_type), POINTER :: broaden_subsection, pdos_section, subsection
2709 :
2710 42553 : NULLIFY (broaden_subsection, pdos_section, subsection)
2711 42553 : NULLIFY (keyword)
2712 :
2713 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2714 : description="Append the DOS/PDOS obtained at different iterations to the output file. "// &
2715 : "By default the file is overwritten", &
2716 42553 : usage="APPEND", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2717 42553 : CALL section_add_keyword(print_key, keyword)
2718 42553 : CALL keyword_release(keyword)
2719 :
2720 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2721 : description="Specify the number of digits used to print DOS/PDOS values.", &
2722 42553 : default_i_val=6)
2723 42553 : CALL section_add_keyword(print_key, keyword)
2724 42553 : CALL keyword_release(keyword)
2725 :
2726 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2727 : description="Energy spacing of the DOS/PDOS output grid.", &
2728 42553 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2729 42553 : CALL section_add_keyword(print_key, keyword)
2730 42553 : CALL keyword_release(keyword)
2731 :
2732 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
2733 : description="Number of unoccupied orbitals to include in the DOS/PDOS (-1=all). "// &
2734 : "For OT calculations, the requested virtual orbitals are generated after SCF using the "// &
2735 : "OT eigensolver. For diagonalization calculations, SCF%ADDED_MOS is increased if needed "// &
2736 : "to make the requested unoccupied orbitals available.", &
2737 42553 : usage="NLUMO integer", default_i_val=0)
2738 42553 : CALL section_add_keyword(print_key, keyword)
2739 42553 : CALL keyword_release(keyword)
2740 :
2741 42553 : IF (.NOT. xas_mode) THEN
2742 : CALL section_create(pdos_section, __LOCATION__, name="PDOS", &
2743 : description="Controls the printing of kind-resolved projected DOS.", &
2744 10643 : n_keywords=1, n_subsections=0)
2745 : ELSE
2746 31910 : pdos_section => print_key
2747 : END IF
2748 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2749 : description="Print out PDOS distinguishing all angular momentum components.", &
2750 42553 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2751 42553 : CALL section_add_keyword(pdos_section, keyword)
2752 42553 : CALL keyword_release(keyword)
2753 42553 : IF (.NOT. xas_mode) THEN
2754 10643 : CALL section_add_subsection(print_key, pdos_section)
2755 10643 : CALL section_release(pdos_section)
2756 : END IF
2757 :
2758 : CALL section_create(subsection, __LOCATION__, name="CURVE", &
2759 : description="Controls the printing of broadened DOS/PDOS curves.", &
2760 42553 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2761 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_UNIT", &
2762 : description="Energy unit used for the printed DOS/PDOS energy axis. "// &
2763 : "Intensities are converted consistently to the selected energy unit.", &
2764 : usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
2765 : enum_c_vals=s2a("HARTREE", "EV"), &
2766 : enum_i_vals=[1, 2], &
2767 : enum_desc=s2a("Print energies in Hartree (a.u.).", &
2768 : "Print energies in electronvolt."), &
2769 42553 : default_i_val=1)
2770 42553 : CALL section_add_keyword(subsection, keyword)
2771 42553 : CALL keyword_release(keyword)
2772 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_ZERO", &
2773 : description="Reference energy used for the printed DOS/PDOS energy axis. "// &
2774 : "With AUTO, the Fermi energy is used if smearing is enabled or fractional "// &
2775 : "occupations are found; otherwise the highest occupied crystal orbital is used.", &
2776 : usage="ENERGY_ZERO AUTO", type_of_var=enum_t, &
2777 : enum_c_vals=s2a("AUTO", "ABSOLUTE", "FERMI", "HOCO"), &
2778 : enum_i_vals=[1, 2, 3, 4], &
2779 : enum_desc=s2a("Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.", &
2780 : "Print absolute orbital energies.", &
2781 : "Shift orbital energies by the Fermi energy.", &
2782 : "Shift orbital energies by the highest occupied crystal orbital."), &
2783 42553 : default_i_val=1)
2784 42553 : CALL section_add_keyword(subsection, keyword)
2785 42553 : CALL keyword_release(keyword)
2786 :
2787 : CALL section_create(broaden_subsection, __LOCATION__, name="BROADEN", &
2788 : description="Controls the line shape used for broadened DOS/PDOS curves.", &
2789 42553 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2790 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
2791 : description="Type of broadening function used to produce the DOS/PDOS curve.", &
2792 : usage="TYPE GAUSSIAN", type_of_var=enum_t, &
2793 : enum_c_vals=s2a("GAUSSIAN", "LORENTZIAN", "PSEUDO_VOIGT"), &
2794 : enum_i_vals=[1, 2, 3], &
2795 : enum_desc=s2a("Use a Gaussian broadening function.", &
2796 : "Use a Lorentzian broadening function.", &
2797 : "Use a pseudo-Voigt mixture of Lorentzian and Gaussian functions."), &
2798 42553 : default_i_val=1)
2799 42553 : CALL section_add_keyword(broaden_subsection, keyword)
2800 42553 : CALL keyword_release(keyword)
2801 : CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
2802 : description="Full width at half maximum (FWHM) of the DOS/PDOS broadening function.", &
2803 : usage="WIDTH [eV] 0.1", type_of_var=real_t, &
2804 42553 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), unit_str="eV")
2805 42553 : CALL section_add_keyword(broaden_subsection, keyword)
2806 42553 : CALL keyword_release(keyword)
2807 : CALL keyword_create(keyword, __LOCATION__, name="VOIGT_MIXING", &
2808 : description="Lorentzian fraction of the pseudo-Voigt broadening function.", &
2809 42553 : usage="VOIGT_MIXING 0.5", type_of_var=real_t, default_r_val=0.5_dp)
2810 42553 : CALL section_add_keyword(broaden_subsection, keyword)
2811 42553 : CALL keyword_release(keyword)
2812 42553 : CALL section_add_subsection(subsection, broaden_subsection)
2813 42553 : CALL section_release(broaden_subsection)
2814 42553 : CALL section_add_subsection(print_key, subsection)
2815 42553 : CALL section_release(subsection)
2816 :
2817 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2818 : variants=["OUT_EACH_MO"], &
2819 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2820 85106 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2821 42553 : CALL section_add_keyword(print_key, keyword)
2822 42553 : CALL keyword_release(keyword)
2823 :
2824 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2825 : description="Controls the printing of local PDOS, projected on subsets"// &
2826 : " of atoms given through lists", &
2827 42553 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2828 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2829 : description="Print out PDOS distinguishing all angular momentum components.", &
2830 42553 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2831 42553 : CALL section_add_keyword(subsection, keyword)
2832 42553 : CALL keyword_release(keyword)
2833 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2834 : description="Specifies a list of indexes of atoms where to project the DOS", &
2835 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2836 42553 : n_var=-1, repeats=.TRUE.)
2837 42553 : CALL section_add_keyword(subsection, keyword)
2838 42553 : CALL keyword_release(keyword)
2839 42553 : CALL section_add_subsection(print_key, subsection)
2840 42553 : CALL section_release(subsection)
2841 :
2842 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2843 : description="Controls the printing of local PDOS, projected on 3D volume in real space, "// &
2844 : "the volume is defined in terms of position with respect to atoms in the lists", &
2845 42553 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2846 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2847 : description="Specifies a list of indexes of atoms used to define the real space volume", &
2848 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2849 42553 : n_var=-1, repeats=.TRUE.)
2850 42553 : CALL section_add_keyword(subsection, keyword)
2851 42553 : CALL keyword_release(keyword)
2852 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2853 : description="range of positions in Cartesian direction x: all grid points within "// &
2854 : "this range from at least one atom of the list are considered", &
2855 42553 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2856 42553 : CALL section_add_keyword(subsection, keyword)
2857 42553 : CALL keyword_release(keyword)
2858 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2859 : description="range of positions in Cartesian direction y: all grid points within "// &
2860 : "this range from at least one atom of the list are considered", &
2861 42553 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2862 42553 : CALL section_add_keyword(subsection, keyword)
2863 42553 : CALL keyword_release(keyword)
2864 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2865 : description="range of positions in Cartesian direction z: all grid points within "// &
2866 : "this range from at least one atom of the list are considered", &
2867 42553 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2868 42553 : CALL section_add_keyword(subsection, keyword)
2869 42553 : CALL keyword_release(keyword)
2870 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2871 : description="Only project states with the energy values in the given interval. "// &
2872 : "Default is all states.", &
2873 42553 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2874 42553 : CALL section_add_keyword(subsection, keyword)
2875 42553 : CALL keyword_release(keyword)
2876 42553 : CALL section_add_subsection(print_key, subsection)
2877 42553 : CALL section_release(subsection)
2878 :
2879 42553 : END SUBROUTINE add_dos_keywords
2880 :
2881 : ! **************************************************************************************************
2882 : !> \brief Create WANNIER90 print section.
2883 : !> \param print_key print key section to create
2884 : ! **************************************************************************************************
2885 10643 : SUBROUTINE create_wannier_section(print_key)
2886 :
2887 : TYPE(section_type), POINTER :: print_key
2888 :
2889 : TYPE(keyword_type), POINTER :: keyword
2890 :
2891 10643 : NULLIFY (keyword)
2892 :
2893 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2894 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2895 10643 : print_level=debug_print_level, common_iter_levels=1, filename="")
2896 :
2897 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2898 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2899 : usage="SEED_NAME filename", default_c_val="wannier90", &
2900 10643 : n_var=1, type_of_var=char_t)
2901 10643 : CALL section_add_keyword(print_key, keyword)
2902 10643 : CALL keyword_release(keyword)
2903 :
2904 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2905 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2906 10643 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2907 10643 : CALL section_add_keyword(print_key, keyword)
2908 10643 : CALL keyword_release(keyword)
2909 :
2910 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SOURCE", &
2911 : description="Select the k-point source for the Wannier90 export. MP_GRID keeps "// &
2912 : "the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses "// &
2913 : "the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or "// &
2914 : "explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry "// &
2915 : "reduction, the corresponding unreduced mesh is used for Wannier90 because "// &
2916 : "Wannier90 requires a complete mesh.", &
2917 : usage="KPOINTS_SOURCE MP_GRID", type_of_var=enum_t, &
2918 : enum_c_vals=s2a("MP_GRID", "SCF"), &
2919 : enum_i_vals=[0, 1], &
2920 : enum_desc=s2a("Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.", &
2921 : "Use the full k-point mesh from DFT%KPOINTS."), &
2922 10643 : default_i_val=0)
2923 10643 : CALL section_add_keyword(print_key, keyword)
2924 10643 : CALL keyword_release(keyword)
2925 :
2926 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
2927 : description="Try to reuse the SCF k-point MO coefficients when KPOINTS_SOURCE SCF "// &
2928 : "is active. CP2K can directly reuse full SCF meshes, time-reversal partners, "// &
2929 : "non-degenerate atom/AO symmetry images, and atom/AO symmetry images whose "// &
2930 : "degenerate band subspaces are fully contained in the exported Wannier90 band "// &
2931 : "window. If the Wannier90 band window cuts through a degenerate subspace, CP2K "// &
2932 : "falls back to the historical full-mesh diagonalization.", &
2933 10643 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
2934 10643 : CALL section_add_keyword(print_key, keyword)
2935 10643 : CALL keyword_release(keyword)
2936 :
2937 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE_REUSE_SCF_MOS", &
2938 : description="When KPOINTS_SOURCE SCF and REUSE_SCF_MOS are active, first build a "// &
2939 : "full-mesh diagonalization reference and validate the reconstructed SCF MO "// &
2940 : "subspaces against it before writing Wannier90 files. This diagnostic option is "// &
2941 : "expensive and intended for development of symmetry-reconstructed Wannier90 "// &
2942 : "exports.", &
2943 10643 : usage="VALIDATE_REUSE_SCF_MOS T", default_l_val=.FALSE.)
2944 10643 : CALL section_add_keyword(print_key, keyword)
2945 10643 : CALL keyword_release(keyword)
2946 :
2947 : CALL keyword_create(keyword, __LOCATION__, name="USE_BLOCH_PHASES", &
2948 : description="Apply the CP2K Bloch-phase gauge to complete exported band subspaces "// &
2949 : "and write an explicit identity .amn projection file for Wannier90. It is only "// &
2950 : "valid when WANNIER_FUNCTIONS matches the number of exported bands; disentangled "// &
2951 : "Wannier90 calculations still need explicit projections.", &
2952 10643 : usage="USE_BLOCH_PHASES T", default_l_val=.FALSE.)
2953 10643 : CALL section_add_keyword(print_key, keyword)
2954 10643 : CALL keyword_release(keyword)
2955 :
2956 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2957 : variants=["ADDED_BANDS"], &
2958 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2959 21286 : default_i_val=0)
2960 10643 : CALL section_add_keyword(print_key, keyword)
2961 10643 : CALL keyword_release(keyword)
2962 :
2963 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2964 : description="List of Bands excluded in the Wannier calculation.", &
2965 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2966 10643 : type_of_var=integer_t)
2967 10643 : CALL section_add_keyword(print_key, keyword)
2968 10643 : CALL keyword_release(keyword)
2969 :
2970 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2971 : description="Number of Wannier functions to be calculated. ", &
2972 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2973 10643 : repeats=.TRUE., type_of_var=integer_t)
2974 10643 : CALL section_add_keyword(print_key, keyword)
2975 10643 : CALL keyword_release(keyword)
2976 :
2977 10643 : END SUBROUTINE create_wannier_section
2978 :
2979 : ! **************************************************************************************************
2980 : !> \brief ...
2981 : !> \param print_key ...
2982 : ! **************************************************************************************************
2983 10643 : SUBROUTINE create_stm_section(print_key)
2984 : TYPE(section_type), POINTER :: print_key
2985 :
2986 : TYPE(keyword_type), POINTER :: keyword
2987 :
2988 10643 : NULLIFY (keyword)
2989 :
2990 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2991 : description="Controls the printing of cubes for the generation of STM images.", &
2992 10643 : print_level=debug_print_level, filename="")
2993 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2994 : description="The stride (X,Y,Z) used to write the cube file "// &
2995 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2996 : " 1 number valid for all components.", &
2997 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2998 10643 : CALL section_add_keyword(print_key, keyword)
2999 10643 : CALL keyword_release(keyword)
3000 :
3001 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
3002 : description="If the printkey is activated controls the number of additional lumos"// &
3003 : " that are computed to be able to reproduce STM images obtained"// &
3004 : " from positive bias (imaging unoccupied states)", &
3005 10643 : default_i_val=0)
3006 10643 : CALL section_add_keyword(print_key, keyword)
3007 10643 : CALL keyword_release(keyword)
3008 :
3009 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
3010 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
3011 : "Orbital densities are summed according to the bias energy. "// &
3012 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
3013 : "While positive values sum states in the range [EF,EF+bias[. "// &
3014 : "If positive biases are used, sufficiently many unoccupied stated "// &
3015 : "(see ADDED_MOS and NLUMO ) should be computed.", &
3016 10643 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
3017 10643 : CALL section_add_keyword(print_key, keyword)
3018 10643 : CALL keyword_release(keyword)
3019 :
3020 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
3021 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
3022 : repeats=.TRUE., &
3023 : default_i_val=orb_s, &
3024 : usage="TH_TORB s dz2", &
3025 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
3026 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
3027 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
3028 10643 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
3029 10643 : CALL section_add_keyword(print_key, keyword)
3030 10643 : CALL keyword_release(keyword)
3031 :
3032 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
3033 : description="By default the reference energy is the Fermi energy. In order to compare"// &
3034 : " with STS experiments, where specific energy ranges are addressed, here"// &
3035 : " one can set a different reference energy."// &
3036 : " The energy range is anyway controlled by the BIAS", &
3037 10643 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
3038 10643 : CALL section_add_keyword(print_key, keyword)
3039 10643 : CALL keyword_release(keyword)
3040 :
3041 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3042 : description="append the cube files when they already exist", &
3043 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3044 10643 : CALL section_add_keyword(print_key, keyword)
3045 10643 : CALL keyword_release(keyword)
3046 :
3047 10643 : END SUBROUTINE create_stm_section
3048 :
3049 : ! **************************************************************************************************
3050 : !> \brief ...
3051 : !> \param section ...
3052 : ! **************************************************************************************************
3053 10643 : SUBROUTINE create_wfn_mix_section(section)
3054 :
3055 : TYPE(section_type), POINTER :: section
3056 :
3057 : TYPE(keyword_type), POINTER :: keyword
3058 : TYPE(section_type), POINTER :: subsection
3059 :
3060 10643 : NULLIFY (subsection)
3061 10643 : NULLIFY (keyword)
3062 :
3063 10643 : CPASSERT(.NOT. ASSOCIATED(section))
3064 :
3065 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
3066 : description="A section that allows manipulation of the MO coeffs, "// &
3067 : "e.g. for changing a ground state into an excited state. "// &
3068 : "Starting from a copy of the original MOs, changes can be made "// &
3069 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
3070 : "This method is called after an SCF optimization or before an RTP run if "// &
3071 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
3072 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
3073 : "INITIAL_WFN=RESTART_WFN.", &
3074 10643 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3075 :
3076 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
3077 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
3078 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
3079 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
3080 : "keyword is not used.", &
3081 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3082 10643 : CALL section_add_keyword(section, keyword)
3083 10643 : CALL keyword_release(keyword)
3084 :
3085 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
3086 : description="Update a result MO with with a linear combination of original MOs."// &
3087 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
3088 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
3089 10643 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
3090 :
3091 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
3092 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
3093 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
3094 10643 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3095 10643 : CALL section_add_keyword(subsection, keyword)
3096 10643 : CALL keyword_release(keyword)
3097 :
3098 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
3099 : description="Specifies the MO according to "// &
3100 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3101 : "of MARK_STATES in MOLECULAR_STATES", &
3102 10643 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3103 10643 : CALL section_add_keyword(subsection, keyword)
3104 10643 : CALL keyword_release(keyword)
3105 :
3106 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
3107 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
3108 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
3109 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
3110 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3111 10643 : CALL section_add_keyword(subsection, keyword)
3112 10643 : CALL keyword_release(keyword)
3113 :
3114 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
3115 : description="Spin of the MO (y) to be modified.", &
3116 : enum_c_vals=s2a("Alpha", "Beta"), &
3117 : enum_i_vals=[1, 2], & ! direct index in array
3118 : default_i_val=1, &
3119 10643 : enum_desc=s2a("Majority spin", "Minority spin"))
3120 10643 : CALL section_add_keyword(subsection, keyword)
3121 10643 : CALL keyword_release(keyword)
3122 :
3123 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
3124 : description="Scaling factor of the result variable (a).", &
3125 10643 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
3126 10643 : CALL section_add_keyword(subsection, keyword)
3127 10643 : CALL keyword_release(keyword)
3128 :
3129 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
3130 : description="Index of the original MO (x). "// &
3131 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
3132 : "the highest MO and to 3 for the highest MO-2. "// &
3133 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
3134 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
3135 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
3136 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
3137 : "Do not set to zero or negative values.", &
3138 10643 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3139 10643 : CALL section_add_keyword(subsection, keyword)
3140 10643 : CALL keyword_release(keyword)
3141 :
3142 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
3143 : description="Specifies the MO according to "// &
3144 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3145 : "of MARK_STATES in MOLECULAR_STATES", &
3146 10643 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3147 10643 : CALL section_add_keyword(subsection, keyword)
3148 10643 : CALL keyword_release(keyword)
3149 :
3150 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
3151 : description="Spin of the MO (x) to be modified.", &
3152 : enum_c_vals=s2a("Alpha", "Beta"), &
3153 : enum_i_vals=[1, 2], & ! direct index in array
3154 : default_i_val=1, &
3155 10643 : enum_desc=s2a("Majority spin", "Minority spin"))
3156 10643 : CALL section_add_keyword(subsection, keyword)
3157 10643 : CALL keyword_release(keyword)
3158 :
3159 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
3160 : description="Scaling factor of the original variable (b).", &
3161 10643 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
3162 10643 : CALL section_add_keyword(subsection, keyword)
3163 10643 : CALL keyword_release(keyword)
3164 :
3165 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
3166 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
3167 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
3168 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
3169 : usage="ORIG_TYPE OCCUPIED", &
3170 : default_i_val=wfn_mix_orig_occ, &
3171 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
3172 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
3173 : "The original MO is taken from the result of additional MOs calculated a "// &
3174 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
3175 : "The orginal MO is from an external .wfn file. Use the keyword "// &
3176 : "ORIG_EXT_FILE_NAME to define its name."), &
3177 10643 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
3178 10643 : CALL section_add_keyword(subsection, keyword)
3179 10643 : CALL keyword_release(keyword)
3180 :
3181 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
3182 : description="Name of the wavefunction file to read the original MO from. "// &
3183 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
3184 : "If no file is specified, the run will crash. "// &
3185 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
3186 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
3187 : "from the SCF cycle.", &
3188 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
3189 10643 : default_lc_val="EMPTY")
3190 10643 : CALL section_add_keyword(subsection, keyword)
3191 10643 : CALL keyword_release(keyword)
3192 :
3193 10643 : CALL section_add_subsection(section, subsection)
3194 10643 : CALL section_release(subsection)
3195 :
3196 10643 : END SUBROUTINE create_wfn_mix_section
3197 :
3198 : ! **************************************************************************************************
3199 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
3200 : !> \param section the section to be created
3201 : !> \par History
3202 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
3203 : !> \author Mohammad Hossein Bani-Hashemian
3204 : ! **************************************************************************************************
3205 10643 : SUBROUTINE create_implicit_psolver_section(section)
3206 : TYPE(section_type), POINTER :: section
3207 :
3208 : TYPE(keyword_type), POINTER :: keyword
3209 : TYPE(section_type), POINTER :: print_key
3210 :
3211 10643 : CPASSERT(.NOT. ASSOCIATED(section))
3212 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
3213 : description="Controls printing of cube files for data from the implicit "// &
3214 : "(generalized) Poisson solver.", &
3215 : citations=[BaniHashemian2016], &
3216 21286 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
3217 :
3218 10643 : NULLIFY (keyword, print_key)
3219 :
3220 : ! dielectric constant function
3221 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
3222 : description="Controls the printing of a cube file with dielectric constant from "// &
3223 : "the implicit (generalized) Poisson solver.", &
3224 10643 : print_level=high_print_level, filename="")
3225 :
3226 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3227 : description="The stride (X,Y,Z) used to write the cube file "// &
3228 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3229 : " 1 number valid for all components.", &
3230 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3231 10643 : CALL section_add_keyword(print_key, keyword)
3232 10643 : CALL keyword_release(keyword)
3233 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3234 : description="append the cube files when they already exist", &
3235 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3236 10643 : CALL section_add_keyword(print_key, keyword)
3237 10643 : CALL keyword_release(keyword)
3238 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3239 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3240 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3241 10643 : CALL section_add_keyword(print_key, keyword)
3242 10643 : CALL keyword_release(keyword)
3243 :
3244 10643 : CALL section_add_subsection(section, print_key)
3245 10643 : CALL section_release(print_key)
3246 :
3247 : ! dirichlet type constraints
3248 : CALL cp_print_key_section_create( &
3249 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3250 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3251 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3252 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3253 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3254 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3255 : " switched off.", &
3256 10643 : print_level=high_print_level, filename="")
3257 :
3258 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3259 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3260 : "generates cube files as many as the total number of tiles.", &
3261 : usage="TILE_CUBES <logical>", &
3262 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3263 10643 : CALL section_add_keyword(print_key, keyword)
3264 10643 : CALL keyword_release(keyword)
3265 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3266 : description="The stride (X,Y,Z) used to write the cube file "// &
3267 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3268 : " 1 number valid for all components.", &
3269 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3270 10643 : CALL section_add_keyword(print_key, keyword)
3271 10643 : CALL keyword_release(keyword)
3272 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3273 : description="append the cube files when they already exist", &
3274 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3275 10643 : CALL section_add_keyword(print_key, keyword)
3276 10643 : CALL keyword_release(keyword)
3277 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3278 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3279 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3280 10643 : CALL section_add_keyword(print_key, keyword)
3281 10643 : CALL keyword_release(keyword)
3282 :
3283 10643 : CALL section_add_subsection(section, print_key)
3284 10643 : CALL section_release(print_key)
3285 :
3286 : ! charge introduced by Lagrange multipliers
3287 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3288 : description="Controls the printing of cube files with penalty charges induced to "// &
3289 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3290 10643 : print_level=high_print_level, filename="")
3291 :
3292 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3293 : description="The stride (X,Y,Z) used to write the cube file "// &
3294 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3295 : " 1 number valid for all components.", &
3296 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3297 10643 : CALL section_add_keyword(print_key, keyword)
3298 10643 : CALL keyword_release(keyword)
3299 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3300 : description="append the cube files when they already exist", &
3301 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3302 10643 : CALL section_add_keyword(print_key, keyword)
3303 10643 : CALL keyword_release(keyword)
3304 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3305 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3306 10643 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3307 10643 : CALL section_add_keyword(print_key, keyword)
3308 10643 : CALL keyword_release(keyword)
3309 :
3310 10643 : CALL section_add_subsection(section, print_key)
3311 10643 : CALL section_release(print_key)
3312 :
3313 10643 : END SUBROUTINE create_implicit_psolver_section
3314 :
3315 : ! **************************************************************************************************
3316 : !> \brief creates the interpolation section for the periodic QM/MM
3317 : !> \param section ...
3318 : !> \author tlaino
3319 : ! **************************************************************************************************
3320 10643 : SUBROUTINE create_gspace_interp_section(section)
3321 : TYPE(section_type), POINTER :: section
3322 :
3323 : TYPE(keyword_type), POINTER :: keyword
3324 : TYPE(section_type), POINTER :: print_key
3325 :
3326 10643 : CPASSERT(.NOT. ASSOCIATED(section))
3327 : CALL section_create(section, __LOCATION__, name="interpolator", &
3328 : description="controls the interpolation for the G-space term", &
3329 10643 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3330 :
3331 10643 : NULLIFY (keyword, print_key)
3332 :
3333 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3334 : description="the approximate inverse to use to get the starting point"// &
3335 : " for the linear solver of the spline3 methods", &
3336 : usage="aint_precond copy", &
3337 : default_i_val=precond_spl3_aint, &
3338 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3339 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3340 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3341 10643 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3342 10643 : CALL section_add_keyword(section, keyword)
3343 10643 : CALL keyword_release(keyword)
3344 :
3345 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3346 : description="The preconditioner used"// &
3347 : " for the linear solver of the spline3 methods", &
3348 : usage="precond copy", &
3349 : default_i_val=precond_spl3_3, &
3350 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3351 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3352 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3353 10643 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3354 10643 : CALL section_add_keyword(section, keyword)
3355 10643 : CALL keyword_release(keyword)
3356 :
3357 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3358 : description="accuracy on the solution for spline3 the interpolators", &
3359 10643 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3360 10643 : CALL section_add_keyword(section, keyword)
3361 10643 : CALL keyword_release(keyword)
3362 :
3363 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3364 : description="accuracy on the residual for spline3 the interpolators", &
3365 10643 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3366 10643 : CALL section_add_keyword(section, keyword)
3367 10643 : CALL keyword_release(keyword)
3368 :
3369 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3370 : variants=['maxiter'], &
3371 : description="the maximum number of iterations", &
3372 21286 : usage="max_iter 200", default_i_val=100)
3373 10643 : CALL section_add_keyword(section, keyword)
3374 10643 : CALL keyword_release(keyword)
3375 :
3376 10643 : NULLIFY (print_key)
3377 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3378 : description="if convergence information about the linear solver"// &
3379 : " of the spline methods should be printed", &
3380 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3381 : each_iter_values=[10], filename="__STD_OUT__", &
3382 10643 : add_last=add_last_numeric)
3383 10643 : CALL section_add_subsection(section, print_key)
3384 10643 : CALL section_release(print_key)
3385 :
3386 10643 : END SUBROUTINE create_gspace_interp_section
3387 :
3388 : END MODULE input_cp2k_print_dft
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