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, Grimme2015FOD, 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, Gresch2017, Soluyanov2011, &
28 : Pizzi2020, Marzari1997, Souza2001, Mattiat2022
29 : USE cp_output_handling, ONLY: add_last_numeric, &
30 : cp_print_key_section_create, &
31 : debug_print_level, &
32 : high_print_level, &
33 : low_print_level, &
34 : medium_print_level, &
35 : silent_print_level
36 : USE cp_spline_utils, ONLY: pw_interp, &
37 : spline3_nopbc_interp, &
38 : spline3_pbc_interp
39 : USE cp_units, ONLY: cp_unit_to_cp2k
40 : USE input_constants, ONLY: &
41 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
42 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
43 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
44 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
45 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
46 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
47 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
48 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
49 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
50 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
51 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
52 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
53 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
54 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
55 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
56 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
57 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
58 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
59 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
60 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
61 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
62 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
63 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
64 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
65 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
66 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
67 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
68 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
69 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
70 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
71 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
72 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
73 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
74 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
75 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
76 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
77 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
78 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
79 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
80 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
81 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
82 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
83 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
84 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
85 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
86 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
87 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
88 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
89 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
90 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
91 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
92 : plus_u_tensorial, qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, &
93 : radius_vdw, random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, &
94 : rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
95 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
96 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
97 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
98 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
99 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
100 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
101 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
102 : moments_format_detailed, moments_format_trajectory, &
103 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
104 : weight_type_unit, wfi_aspc_nr, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_frozen_method_nr, &
105 : wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
106 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_wf_method_nr, &
107 : wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
108 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
109 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
110 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
111 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
112 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
113 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
114 : USE input_cp2k_almo, ONLY: create_almo_scf_section
115 : USE input_cp2k_distribution, ONLY: create_distribution_section
116 : USE input_cp2k_ec, ONLY: create_ec_section
117 : USE input_cp2k_exstate, ONLY: create_exstate_section
118 : USE input_cp2k_external, ONLY: create_ext_den_section, &
119 : create_ext_pot_section, &
120 : create_ext_vxc_section
121 : USE input_cp2k_field, ONLY: create_efield_section, &
122 : create_per_efield_section
123 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
124 : create_kpoints_section
125 : USE input_cp2k_loc, ONLY: create_localize_section, &
126 : print_wanniers
127 : USE input_cp2k_ls, ONLY: create_ls_scf_section
128 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
129 : create_neighbor_lists_section
130 : USE input_cp2k_poisson, ONLY: create_poisson_section
131 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
132 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
133 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
134 : create_xtb_control_section
135 : USE input_cp2k_transport, ONLY: create_transport_section
136 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
137 : USE input_cp2k_scf, ONLY: create_scf_section, &
138 : create_cdft_control_section
139 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
140 : create_xc_section
141 : USE input_keyword_types, ONLY: keyword_create, &
142 : keyword_release, &
143 : keyword_type
144 : USE input_section_types, ONLY: section_add_keyword, &
145 : section_add_subsection, &
146 : section_create, &
147 : section_release, &
148 : section_type
149 : USE input_val_types, ONLY: char_t, &
150 : enum_t, &
151 : integer_t, &
152 : lchar_t, &
153 : logical_t, &
154 : real_t
155 : USE kinds, ONLY: dp
156 : USE kpoint_mo_dump, ONLY: mokp_ao_gto_basis, mokp_ao_overlap_matrix
157 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
158 : do_pw_grid_blocked_free, &
159 : do_pw_grid_blocked_true
160 : USE pw_spline_utils, ONLY: no_precond, &
161 : precond_spl3_1, &
162 : precond_spl3_2, &
163 : precond_spl3_3, &
164 : precond_spl3_aint, &
165 : precond_spl3_aint2
166 : USE qs_density_mixing_types, ONLY: create_mixing_section
167 : USE qs_fb_input, ONLY: create_filtermatrix_section
168 : USE qs_mom_types, ONLY: create_mom_section
169 : USE string_utilities, ONLY: s2a
170 :
171 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
172 :
173 : #include "./base/base_uses.f90"
174 :
175 : IMPLICIT NONE
176 : PRIVATE
177 :
178 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
179 :
180 : PUBLIC :: add_dos_keywords, create_print_dft_section
181 :
182 : CONTAINS
183 :
184 : ! **************************************************************************************************
185 : !> \brief Create the print dft section
186 : !> \param section the section to create
187 : !> \author teo
188 : ! **************************************************************************************************
189 1474 : SUBROUTINE create_print_dft_section(section)
190 : TYPE(section_type), POINTER :: section
191 :
192 : TYPE(keyword_type), POINTER :: keyword
193 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
194 :
195 1474 : CPASSERT(.NOT. ASSOCIATED(section))
196 : CALL section_create(section, __LOCATION__, name="PRINT", &
197 : description="Section of possible print options in DFT code.", &
198 1474 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
199 :
200 1474 : NULLIFY (print_key, keyword, subsection)
201 :
202 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
203 : description="Controls the printing of the banner of the MM program", &
204 1474 : print_level=silent_print_level, filename="__STD_OUT__")
205 1474 : CALL section_add_subsection(section, print_key)
206 1474 : CALL section_release(print_key)
207 :
208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
209 : description="Controls the printing of a file with all basis sets used.", &
210 1474 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
211 1474 : CALL section_add_subsection(section, print_key)
212 1474 : CALL section_release(print_key)
213 :
214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
215 : description="Controls the printing of the kinetic energy", &
216 1474 : print_level=high_print_level, filename="__STD_OUT__")
217 1474 : CALL section_add_subsection(section, print_key)
218 1474 : CALL section_release(print_key)
219 :
220 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
221 : description="Print all derivatives after the DFT calculation", &
222 1474 : print_level=high_print_level, filename="__STD_OUT__")
223 : CALL keyword_create(keyword, __LOCATION__, &
224 : name="ndigits", &
225 : description="Specify the number of digits used to print derivatives", &
226 1474 : default_i_val=6)
227 1474 : CALL section_add_keyword(print_key, keyword)
228 1474 : CALL keyword_release(keyword)
229 :
230 1474 : CALL section_add_subsection(section, print_key)
231 1474 : CALL section_release(print_key)
232 :
233 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
234 : description="Controls the printing of the neighbor lists", &
235 1474 : print_level=debug_print_level, filename="", unit_str="angstrom")
236 : CALL keyword_create(keyword, __LOCATION__, &
237 : name="sab_orb", &
238 : description="Activates the printing of the orbital "// &
239 : "orbital neighbor lists, "// &
240 : "i.e. the overlap neighbor lists", &
241 : default_l_val=.FALSE., &
242 1474 : lone_keyword_l_val=.TRUE.)
243 1474 : CALL section_add_keyword(print_key, keyword)
244 1474 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, &
247 : name="sab_aux_fit", &
248 : description="Activates the printing of the orbital "// &
249 : "orbital neighbor lists wavefunction fitting basis, "// &
250 : "i.e. the overlap neighbor lists", &
251 : default_l_val=.FALSE., &
252 1474 : lone_keyword_l_val=.TRUE.)
253 1474 : CALL section_add_keyword(print_key, keyword)
254 1474 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, &
257 : name="sab_aux_fit_vs_orb", &
258 : description="Activates the printing of the orbital "// &
259 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
260 : "and the orbital basis, i.e. the overlap neighbor lists", &
261 : default_l_val=.FALSE., &
262 1474 : lone_keyword_l_val=.TRUE.)
263 1474 : CALL section_add_keyword(print_key, keyword)
264 1474 : CALL keyword_release(keyword)
265 :
266 : CALL keyword_create(keyword, __LOCATION__, &
267 : name="sab_scp", &
268 : description="Activates the printing of the vdW SCP "// &
269 : "neighbor lists ", &
270 : default_l_val=.FALSE., &
271 1474 : lone_keyword_l_val=.TRUE.)
272 1474 : CALL section_add_keyword(print_key, keyword)
273 1474 : CALL keyword_release(keyword)
274 :
275 : CALL keyword_create(keyword, __LOCATION__, &
276 : name="sab_vdw", &
277 : description="Activates the printing of the vdW "// &
278 : "neighbor lists (from DFT, DFTB, SE), "// &
279 : "i.e. the dispersion neighbor lists", &
280 : default_l_val=.FALSE., &
281 1474 : lone_keyword_l_val=.TRUE.)
282 1474 : CALL section_add_keyword(print_key, keyword)
283 1474 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create(keyword, __LOCATION__, &
286 : name="sab_cn", &
287 : description="Activates the printing of the "// &
288 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
289 : default_l_val=.FALSE., &
290 1474 : lone_keyword_l_val=.TRUE.)
291 1474 : CALL section_add_keyword(print_key, keyword)
292 1474 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create(keyword, __LOCATION__, &
295 : name="sac_ae", &
296 : description="Activates the printing of the orbital "// &
297 : "nuclear attraction neighbor lists (erfc potential)", &
298 : default_l_val=.FALSE., &
299 1474 : lone_keyword_l_val=.TRUE.)
300 1474 : CALL section_add_keyword(print_key, keyword)
301 1474 : CALL keyword_release(keyword)
302 :
303 : CALL keyword_create(keyword, __LOCATION__, &
304 : name="sac_ppl", &
305 : description="Activates the printing of the orbital "// &
306 : "GTH-PPL neighbor lists (local part of the "// &
307 : "Goedecker-Teter-Hutter pseudo potentials)", &
308 : default_l_val=.FALSE., &
309 1474 : lone_keyword_l_val=.TRUE.)
310 1474 : CALL section_add_keyword(print_key, keyword)
311 1474 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, &
314 : name="sap_ppnl", &
315 : description="Activates the printing of the orbital "// &
316 : "GTH-PPNL neighbor lists (non-local part of the "// &
317 : "Goedecker-Teter-Hutter pseudo potentials)", &
318 : default_l_val=.FALSE., &
319 1474 : lone_keyword_l_val=.TRUE.)
320 1474 : CALL section_add_keyword(print_key, keyword)
321 1474 : CALL keyword_release(keyword)
322 :
323 : CALL keyword_create(keyword, __LOCATION__, &
324 : name="sap_oce", &
325 : description="Activates the printing of the orbital "// &
326 : "PAW-projector neighbor lists (only GAPW)", &
327 : default_l_val=.FALSE., &
328 1474 : lone_keyword_l_val=.TRUE.)
329 1474 : CALL section_add_keyword(print_key, keyword)
330 1474 : CALL keyword_release(keyword)
331 :
332 : CALL keyword_create(keyword, __LOCATION__, &
333 : name="sab_se", &
334 : description="Activates the printing of the two-center "// &
335 : "neighbor lists for Coulomb type interactions in NDDO ", &
336 : default_l_val=.FALSE., &
337 1474 : lone_keyword_l_val=.TRUE.)
338 1474 : CALL section_add_keyword(print_key, keyword)
339 1474 : CALL keyword_release(keyword)
340 :
341 : CALL keyword_create(keyword, __LOCATION__, &
342 : name="sab_lrc", &
343 : description="Activates the printing of the long-range SE correction "// &
344 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
345 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
346 1474 : CALL section_add_keyword(print_key, keyword)
347 1474 : CALL keyword_release(keyword)
348 :
349 : CALL keyword_create(keyword, __LOCATION__, &
350 : name="sab_tbe", &
351 : description="Activates the printing of the DFTB Ewald "// &
352 : "neighbor lists ", &
353 : default_l_val=.FALSE., &
354 1474 : lone_keyword_l_val=.TRUE.)
355 1474 : CALL section_add_keyword(print_key, keyword)
356 1474 : CALL keyword_release(keyword)
357 :
358 : CALL keyword_create(keyword, __LOCATION__, &
359 : name="sab_xtbe", &
360 : description="Activates the printing of the xTB sr-Coulomb "// &
361 : "neighbor lists ", &
362 : default_l_val=.FALSE., &
363 1474 : lone_keyword_l_val=.TRUE.)
364 1474 : CALL section_add_keyword(print_key, keyword)
365 1474 : CALL keyword_release(keyword)
366 :
367 : CALL keyword_create(keyword, __LOCATION__, &
368 : name="sab_core", &
369 : description="Activates the printing of core interaction "// &
370 : "neighbor lists ", &
371 : default_l_val=.FALSE., &
372 1474 : lone_keyword_l_val=.TRUE.)
373 1474 : CALL section_add_keyword(print_key, keyword)
374 1474 : CALL keyword_release(keyword)
375 :
376 : CALL keyword_create(keyword, __LOCATION__, &
377 : name="sab_xb", &
378 : description="Activates the printing of XB interaction from (xTB) "// &
379 : "neighbor lists ", &
380 : default_l_val=.FALSE., &
381 1474 : lone_keyword_l_val=.TRUE.)
382 1474 : CALL section_add_keyword(print_key, keyword)
383 1474 : CALL keyword_release(keyword)
384 :
385 : CALL keyword_create(keyword, __LOCATION__, &
386 : name="sab_xtb_nonbond", &
387 : description="Activates the printing of nonbonded interaction from (xTB) "// &
388 : "neighbor lists ", &
389 : default_l_val=.FALSE., &
390 1474 : lone_keyword_l_val=.TRUE.)
391 1474 : CALL section_add_keyword(print_key, keyword)
392 1474 : CALL keyword_release(keyword)
393 :
394 : CALL keyword_create(keyword, __LOCATION__, &
395 : name="soo_list", &
396 : description="Activates the printing of RI orbital-orbital "// &
397 : "neighbor lists ", &
398 : default_l_val=.FALSE., &
399 1474 : lone_keyword_l_val=.TRUE.)
400 1474 : CALL section_add_keyword(print_key, keyword)
401 1474 : CALL keyword_release(keyword)
402 :
403 : CALL keyword_create(keyword, __LOCATION__, &
404 : name="sip_list", &
405 : description="Activates the printing of RI basis-projector interaction "// &
406 : "neighbor lists ", &
407 : default_l_val=.FALSE., &
408 1474 : lone_keyword_l_val=.TRUE.)
409 1474 : CALL section_add_keyword(print_key, keyword)
410 1474 : CALL keyword_release(keyword)
411 :
412 : CALL keyword_create(keyword, __LOCATION__, &
413 : name="sab_cneo", &
414 : description="Activates the printing of the nuclear orbital "// &
415 : "nuclear repulsion neighbor lists (erfc potential)", &
416 : default_l_val=.FALSE., &
417 1474 : lone_keyword_l_val=.TRUE.)
418 1474 : CALL section_add_keyword(print_key, keyword)
419 1474 : CALL keyword_release(keyword)
420 :
421 1474 : CALL section_add_subsection(section, print_key)
422 1474 : CALL section_release(print_key)
423 :
424 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
425 : description="Activates the printing of the subcells used for the "// &
426 : "generation of neighbor lists.", unit_str="angstrom", &
427 1474 : print_level=high_print_level, filename="__STD_OUT__")
428 1474 : CALL section_add_subsection(section, print_key)
429 1474 : CALL section_release(print_key)
430 :
431 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
432 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
433 1474 : print_level=debug_print_level, filename="__STD_OUT__")
434 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
435 : description="Print only the matrix data, not the row and column headers", &
436 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
437 1474 : CALL section_add_keyword(print_key, keyword)
438 1474 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
441 : description="Specify the number of digits used to print the AO matrices", &
442 1474 : default_i_val=6)
443 1474 : CALL section_add_keyword(print_key, keyword)
444 1474 : CALL keyword_release(keyword)
445 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
446 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
447 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
448 1474 : CALL section_add_keyword(print_key, keyword)
449 1474 : CALL keyword_release(keyword)
450 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
451 : description="If the printkey is activated controls the printing of the density (P) matrix", &
452 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
453 1474 : CALL section_add_keyword(print_key, keyword)
454 1474 : CALL keyword_release(keyword)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
457 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
458 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
459 1474 : CALL section_add_keyword(print_key, keyword)
460 1474 : CALL keyword_release(keyword)
461 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
462 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
463 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
464 1474 : CALL section_add_keyword(print_key, keyword)
465 1474 : CALL keyword_release(keyword)
466 : CALL keyword_create( &
467 : keyword, __LOCATION__, name="MATRIX_VXC", &
468 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
469 : "Only the GGA part for GPW is printed", &
470 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
471 1474 : CALL section_add_keyword(print_key, keyword)
472 1474 : CALL keyword_release(keyword)
473 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
474 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
475 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 1474 : CALL section_add_keyword(print_key, keyword)
477 1474 : CALL keyword_release(keyword)
478 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
479 : description="If the printkey is activated controls the printing of the overlap matrix", &
480 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
481 1474 : CALL section_add_keyword(print_key, keyword)
482 1474 : CALL keyword_release(keyword)
483 :
484 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
485 : description="Controls the printing of the [H,r] commutator matrix", &
486 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
487 1474 : CALL section_add_keyword(print_key, keyword)
488 1474 : CALL keyword_release(keyword)
489 :
490 : CALL keyword_create(keyword, __LOCATION__, name="POSITION", &
491 : description="Print the analytic AO matrices <mu|x,y,z|nu> in Bohr, relative to "// &
492 : "the coordinate origin, in the same AO ordering as OVERLAP and KOHN_SHAM_MATRIX. "// &
493 : "Only isolated GPW/GAPW systems; not a periodic Berry-phase operator. "// &
494 : "Use NDIGITS 16 for numerical postprocessing.", &
495 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
496 1474 : CALL section_add_keyword(print_key, keyword)
497 1474 : CALL keyword_release(keyword)
498 :
499 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
500 : description="Print the three real antisymmetric AO GTH SOC components Vx, Vy, Vz in hartree. "// &
501 : "The physical orbital operators are i*Vx, i*Vy, i*Vz. "// &
502 : "Requires a restricted, isolated GPW/GAPW calculation with GTH SOC potentials.", &
503 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
504 1474 : CALL section_add_keyword(print_key, keyword)
505 1474 : CALL keyword_release(keyword)
506 :
507 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
508 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
509 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
510 1474 : CALL section_add_keyword(print_key, keyword)
511 1474 : CALL keyword_release(keyword)
512 : CALL keyword_create( &
513 : keyword, __LOCATION__, name="PSO", &
514 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
515 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 1474 : CALL section_add_keyword(print_key, keyword)
517 1474 : CALL keyword_release(keyword)
518 : CALL keyword_create( &
519 : keyword, __LOCATION__, name="EFG", &
520 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
521 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
522 1474 : CALL section_add_keyword(print_key, keyword)
523 1474 : CALL keyword_release(keyword)
524 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
525 : description="If the printkey is activated controls the printing of the potential energy matrix", &
526 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
527 1474 : CALL section_add_keyword(print_key, keyword)
528 1474 : CALL keyword_release(keyword)
529 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
530 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
531 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
532 1474 : CALL section_add_keyword(print_key, keyword)
533 1474 : CALL keyword_release(keyword)
534 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
535 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
536 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
537 1474 : CALL section_add_keyword(print_key, keyword)
538 1474 : CALL keyword_release(keyword)
539 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
540 : description="If the printkey is activated controls the printing of the w matrix", &
541 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
542 1474 : CALL section_add_keyword(print_key, keyword)
543 1474 : CALL keyword_release(keyword)
544 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
545 : description="If the printkey is activated controls the printing of the w matrix", &
546 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
547 1474 : CALL section_add_keyword(print_key, keyword)
548 1474 : CALL keyword_release(keyword)
549 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
550 : description="If the printkey is activated controls the printing "// &
551 : "of derivatives (for the matrixes that support this)", &
552 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 1474 : CALL section_add_keyword(print_key, keyword)
554 1474 : CALL keyword_release(keyword)
555 1474 : CALL section_add_subsection(section, print_key)
556 1474 : CALL section_release(print_key)
557 :
558 : CALL cp_print_key_section_create( &
559 : print_key, __LOCATION__, "MO", &
560 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
561 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
562 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, an explicit "// &
563 : "positive range or -1 as its last index makes the requested MOs available automatically, up to the "// &
564 : "AO basis size. ADDED_MOS can make extra MOs available independently of this print request. With OT, "// &
565 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
566 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
567 1474 : print_level=high_print_level, filename="__STD_OUT__")
568 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
569 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
570 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
571 1474 : CALL section_add_keyword(print_key, keyword)
572 1474 : CALL keyword_release(keyword)
573 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN_OVERLAP", &
574 : description="Print the Cartesian overlap matrix in line with Cartesian MO coefficients.", &
575 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
576 1474 : CALL section_add_keyword(print_key, keyword)
577 1474 : CALL keyword_release(keyword)
578 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
579 : variants=s2a("EIGENVALUES", "EIGVALS"), &
580 : description="Print the MO energies (eigenvalues).", &
581 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
582 1474 : CALL section_add_keyword(print_key, keyword)
583 1474 : CALL keyword_release(keyword)
584 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
585 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
586 : description="Print the MO coefficients (eigenvectors).", &
587 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
588 1474 : CALL section_add_keyword(print_key, keyword)
589 1474 : CALL keyword_release(keyword)
590 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
591 : variants=s2a("OCCNUMS"), &
592 : description="Print the MO occupation numbers.", &
593 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
594 1474 : CALL section_add_keyword(print_key, keyword)
595 1474 : CALL keyword_release(keyword)
596 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
597 : variants=s2a("OCCNUMSTATS"), &
598 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
599 : " First logical toggles stats printing, first real is the occupied threshold.", &
600 : type_of_var=char_t, n_var=-1, &
601 : default_c_vals=[".FALSE.", "1.0E-6 "], &
602 : lone_keyword_c_vals=[".TRUE."], &
603 5896 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
604 1474 : CALL section_add_keyword(print_key, keyword)
605 1474 : CALL keyword_release(keyword)
606 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
607 : description="Specify the number of digits used to print the MO information.", &
608 1474 : default_i_val=6)
609 1474 : CALL section_add_keyword(print_key, keyword)
610 1474 : CALL keyword_release(keyword)
611 : CALL keyword_create(keyword, __LOCATION__, &
612 : name="MO_INDEX_RANGE", &
613 : variants=s2a("MO_RANGE", "RANGE"), &
614 : description="Print only the requested subset of MOs. The indices of the first and "// &
615 : "the last MO have to be specified to define the range. A positive range makes the "// &
616 : "requested MOs available automatically. -1 as the last MO index makes and prints all "// &
617 : "available orbitals with diagonalization and all orbitals with OT.", &
618 : repeats=.FALSE., &
619 : n_var=2, &
620 : type_of_var=integer_t, &
621 : default_i_vals=[0, 0], &
622 1474 : usage="MO_INDEX_RANGE 10 15")
623 1474 : CALL section_add_keyword(print_key, keyword)
624 1474 : CALL keyword_release(keyword)
625 1474 : CALL section_add_subsection(section, print_key)
626 1474 : CALL section_release(print_key)
627 :
628 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
629 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
630 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
631 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
632 : description="Unit for coordinates and cell in the MOLDEN file.", &
633 : usage="UNIT ANGSTROM", &
634 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
635 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
636 : enum_i_vals=[1, 2], &
637 1474 : default_i_val=1)
638 1474 : CALL section_add_keyword(print_key, keyword)
639 1474 : CALL keyword_release(keyword)
640 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
641 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
642 : usage="WRITE_CELL T", &
643 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
644 1474 : CALL section_add_keyword(print_key, keyword)
645 1474 : CALL keyword_release(keyword)
646 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
647 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
648 : usage="WRITE_PSEUDO T", &
649 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
650 1474 : CALL section_add_keyword(print_key, keyword)
651 1474 : CALL keyword_release(keyword)
652 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
653 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
654 : "setting their atomic number to zero.", &
655 : usage="MARK_GHOST T", &
656 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
657 1474 : CALL section_add_keyword(print_key, keyword)
658 1474 : CALL keyword_release(keyword)
659 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
660 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
661 : usage="NDIGITS {int}", &
662 1474 : default_i_val=3)
663 1474 : CALL section_add_keyword(print_key, keyword)
664 1474 : CALL keyword_release(keyword)
665 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
666 : description="Representation of Gaussian-type orbitals", &
667 : default_i_val=gto_spherical, &
668 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
669 : enum_desc=s2a( &
670 : "Cartesian Gaussian orbitals. Use with caution", &
671 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
672 1474 : enum_i_vals=[gto_cartesian, gto_spherical])
673 1474 : CALL section_add_keyword(print_key, keyword)
674 1474 : CALL keyword_release(keyword)
675 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
676 : description="Number of unoccupied orbitals to include in the Molden file. "// &
677 : "For OT calculations, the requested virtual orbitals are generated after "// &
678 : "SCF using the OT eigensolver. For diagonalization calculations, "// &
679 : "SCF%ADDED_MOS is increased if needed to make the requested unoccupied "// &
680 : "orbitals available. 0 means no virtual orbitals, -1 means all available.", &
681 : usage="NLUMO integer", &
682 1474 : default_i_val=0)
683 1474 : CALL section_add_keyword(print_key, keyword)
684 1474 : CALL keyword_release(keyword)
685 1474 : CALL section_add_subsection(section, print_key)
686 1474 : CALL section_release(print_key)
687 :
688 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
689 : description="Write k-point MO information to `.mokp` file. "// &
690 : "The information of cell and k-points is given at first. Then, "// &
691 : "the coefficients of molecular orbitals are always written, "// &
692 : "while users can choose whether to write GTO basis information "// &
693 : "or explicit overlap matrices through the `AO_EXPORT_TYPE` keyword.", &
694 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
695 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
696 : description="Unit for coordinates and cell in the .mokp file.", &
697 : usage="UNIT ANGSTROM", &
698 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
699 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
700 : enum_i_vals=[1, 2], &
701 1474 : default_i_val=1)
702 1474 : CALL section_add_keyword(print_key, keyword)
703 1474 : CALL keyword_release(keyword)
704 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
705 : description="Specifies the number of significant digits retained.", &
706 : usage="NDIGITS {int}", &
707 1474 : default_i_val=9)
708 1474 : CALL section_add_keyword(print_key, keyword)
709 1474 : CALL keyword_release(keyword)
710 : CALL keyword_create(keyword, __LOCATION__, name="AO_EXPORT_TYPE", &
711 : description="How AO information is provided for interpreting MO coefficients. "// &
712 : "GTO_BASIS writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
713 : "OVERLAP_MATRIX writes S(k) directly (larger file, ready to use).", &
714 : default_i_val=mokp_ao_gto_basis, &
715 : enum_c_vals=s2a("GTO_BASIS", "OVERLAP_MATRIX"), &
716 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
717 : "Write explicit overlap matrices S(k) for all k-points"), &
718 1474 : enum_i_vals=[mokp_ao_gto_basis, mokp_ao_overlap_matrix])
719 1474 : CALL section_add_keyword(print_key, keyword)
720 1474 : CALL keyword_release(keyword)
721 1474 : CALL section_add_subsection(section, print_key)
722 1474 : CALL section_release(print_key)
723 :
724 1474 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
725 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
726 : description="append the cube files when they already exist", &
727 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
728 1474 : CALL section_add_keyword(print_key, keyword)
729 1474 : CALL keyword_release(keyword)
730 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
731 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
732 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
733 1474 : CALL section_add_keyword(print_key, keyword)
734 1474 : CALL keyword_release(keyword)
735 1474 : CALL section_add_subsection(section, print_key)
736 1474 : CALL section_release(print_key)
737 :
738 : CALL create_mo_section( &
739 1474 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
740 1474 : CALL add_generic_openpmd_arguments(print_key)
741 1474 : CALL section_add_subsection(section, print_key)
742 1474 : CALL section_release(print_key)
743 :
744 1474 : CALL create_stm_section(print_key)
745 1474 : CALL section_add_subsection(section, print_key)
746 1474 : CALL section_release(print_key)
747 :
748 1474 : CALL create_wfn_mix_section(subsection)
749 1474 : CALL section_add_subsection(section, subsection)
750 1474 : CALL section_release(subsection)
751 :
752 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
753 : description="Write a TREXIO file to disk.", &
754 1474 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
755 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
756 : description="Body of Filename for the trexio file.", &
757 : usage="FILENAME {name}", default_c_val="TREXIO", &
758 1474 : type_of_var=char_t)
759 1474 : CALL section_add_keyword(subsection, keyword)
760 1474 : CALL keyword_release(keyword)
761 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
762 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
763 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
764 1474 : CALL section_add_keyword(subsection, keyword)
765 1474 : CALL keyword_release(keyword)
766 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
767 : description="For symmetry-reduced k-point SCF calculations, export MOs on the "// &
768 : "full unreduced k-point grid instead of the irreducible grid.", &
769 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.FALSE., &
770 1474 : lone_keyword_l_val=.TRUE.)
771 1474 : CALL section_add_keyword(subsection, keyword)
772 1474 : CALL keyword_release(keyword)
773 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
774 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
775 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
776 : "a full-grid diagonalization.", &
777 1474 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
778 1474 : CALL section_add_keyword(subsection, keyword)
779 1474 : CALL keyword_release(keyword)
780 1474 : CALL section_add_subsection(section, subsection)
781 1474 : CALL section_release(subsection)
782 :
783 : CALL section_create(subsection, __LOCATION__, name="CASINO", &
784 : description="Write a CASINO gwfn.data file to disk.", &
785 1474 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
786 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
787 : description="Filename for the CASINO gwfn.data file.", &
788 : usage="FILENAME {name}", default_c_val="gwfn.data", &
789 1474 : type_of_var=char_t)
790 1474 : CALL section_add_keyword(subsection, keyword)
791 1474 : CALL keyword_release(keyword)
792 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT_REAL", &
793 : description="Tolerance for detecting Gamma/BZ-edge k-points with real orbitals.", &
794 1474 : usage="EPS_KPOINT_REAL 1.0E-10", default_r_val=1.0E-10_dp)
795 1474 : CALL section_add_keyword(subsection, keyword)
796 1474 : CALL keyword_release(keyword)
797 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
798 : description="For symmetry-reduced k-point SCF calculations, export orbitals on the "// &
799 : "full unreduced k-point grid required by CASINO.", &
800 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.TRUE., &
801 1474 : lone_keyword_l_val=.TRUE.)
802 1474 : CALL section_add_keyword(subsection, keyword)
803 1474 : CALL keyword_release(keyword)
804 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
805 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
806 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
807 : "a full-grid diagonalization.", &
808 1474 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
809 1474 : CALL section_add_keyword(subsection, keyword)
810 1474 : CALL keyword_release(keyword)
811 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDOPOTENTIALS", &
812 : description="Write CASINO *_pp.data files for CP2K semilocal ECP potentials. "// &
813 : "GTH pseudopotentials are marked in gwfn.data, but require externally supplied "// &
814 : "CASINO pseudopotential files.", &
815 : usage="WRITE_PSEUDOPOTENTIALS T", default_l_val=.TRUE., &
816 1474 : lone_keyword_l_val=.TRUE.)
817 1474 : CALL section_add_keyword(subsection, keyword)
818 1474 : CALL keyword_release(keyword)
819 1474 : CALL section_add_subsection(section, subsection)
820 1474 : CALL section_release(subsection)
821 :
822 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
823 : description="Controls the printing of some gapw related information (debug).", &
824 1474 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
825 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
826 : description="If the printkey is activated controls if information on"// &
827 : " the projectors is printed.", &
828 1474 : print_level=debug_print_level, filename="__STD_OUT__")
829 1474 : CALL section_add_subsection(subsection, print_key)
830 1474 : CALL section_release(print_key)
831 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
832 : description="If the printkey is activated controls if information on rho0 is printed.", &
833 1474 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
834 1474 : CALL section_add_subsection(subsection, print_key)
835 1474 : CALL section_release(print_key)
836 1474 : CALL section_add_subsection(section, subsection)
837 1474 : CALL section_release(subsection)
838 :
839 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
840 : description="Controls the printing of dft control parameters.", &
841 1474 : print_level=medium_print_level, filename="__STD_OUT__")
842 1474 : CALL section_add_subsection(section, print_key)
843 1474 : CALL section_release(print_key)
844 :
845 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
846 : description="Controls the printing of kpoint information.", &
847 1474 : print_level=medium_print_level, filename="__STD_OUT__")
848 1474 : CALL section_add_subsection(section, print_key)
849 1474 : CALL section_release(print_key)
850 :
851 1474 : NULLIFY (subsection)
852 1474 : CALL create_bandstructure_section(subsection)
853 1474 : CALL section_add_subsection(section, subsection)
854 1474 : CALL section_release(subsection)
855 :
856 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
857 : description="Controls the checking and printing of an estimate "// &
858 : "of the overlap matrix condition number", &
859 1474 : print_level=debug_print_level, filename="__STD_OUT__")
860 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
861 : description="Calculate an estimate of the 1-norm condition number", &
862 1474 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
863 1474 : CALL section_add_keyword(print_key, keyword)
864 1474 : CALL keyword_release(keyword)
865 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
866 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
867 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
868 1474 : CALL section_add_keyword(print_key, keyword)
869 1474 : CALL keyword_release(keyword)
870 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
871 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
872 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
873 1474 : CALL section_add_keyword(print_key, keyword)
874 1474 : CALL keyword_release(keyword)
875 1474 : CALL section_add_subsection(section, print_key)
876 1474 : CALL section_release(print_key)
877 :
878 : CALL create_e_density_section( &
879 : print_key, &
880 : "E_DENSITY_OPENPMD", &
881 : "openPMD", &
882 : [1, 1, 1], &
883 : "STRIDE 1 1 1", &
884 1474 : debug_print_level + 1)
885 1474 : CALL add_generic_openpmd_arguments(print_key)
886 1474 : CALL section_add_subsection(section, print_key)
887 1474 : CALL section_release(print_key)
888 :
889 1474 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
890 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
891 : description="append the cube files when they already exist", &
892 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
893 1474 : CALL section_add_keyword(print_key, keyword)
894 1474 : CALL keyword_release(keyword)
895 :
896 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
897 : description="It activates the print out of exponents and coefficients for the"// &
898 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
899 : " The resulting core dansities are needed to compute the form factors."// &
900 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
901 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
902 : " In this case the keyword SOFT_DENSITY is enabled.", &
903 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
904 1474 : CALL section_add_keyword(print_key, keyword)
905 1474 : CALL keyword_release(keyword)
906 :
907 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
908 : description="Number of Gaussian functions used in the expansion of atomic (core) density "// &
909 : "for XRD_INTERFACE. Does not select a valence-only density.", &
910 1474 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
911 1474 : CALL section_add_keyword(print_key, keyword)
912 1474 : CALL keyword_release(keyword)
913 :
914 1474 : CALL section_add_subsection(section, print_key)
915 1474 : CALL section_release(print_key)
916 :
917 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FOD", &
918 : description="Fractional occupation number weighted density (FOD) of Grimme and Hansen "// &
919 : "[doi:10.1002/anie.201501887]. Prints the orbital sum N_FOD. "// &
920 : "Requires GPW at Gamma and positive-temperature Fermi-Dirac smearing. "// &
921 : "FOD is a qualitative static-correlation diagnostic, not a proof of "// &
922 : "multireference character. Results depend on the functional and electronic "// &
923 : "temperature; metallic occupations need a different interpretation.", &
924 2948 : print_level=debug_print_level + 1, filename="", citations=[Grimme2015FOD])
925 : CALL keyword_create(keyword, __LOCATION__, name="CUBE", &
926 : description="Also collocate the FOD density, print its grid integral and write a cube "// &
927 : "in electrons/bohr**3. Without this option only the inexpensive orbital sum is computed.", &
928 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
929 1474 : CALL section_add_keyword(print_key, keyword)
930 1474 : CALL keyword_release(keyword)
931 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
932 : description="Cube sampling stride. Supply one value for all directions or three values.", &
933 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
934 1474 : CALL section_add_keyword(print_key, keyword)
935 1474 : CALL keyword_release(keyword)
936 1474 : CALL section_add_subsection(section, print_key)
937 1474 : CALL section_release(print_key)
938 :
939 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
940 : description="Controls printing of cube files with "// &
941 : "the total density (electrons+atomic core). Note that "// &
942 : "the value of the total density is positive where the "// &
943 : "electron density dominates and negative where the core is. "// &
944 : "When GPW is enabled this will simply print the combined density "// &
945 : "of the valence electrons and charge-balanced core. In GAPW the "// &
946 : "electronic density (hard+soft plus a correction term) is printed "// &
947 : "together with the charge-balanced core density to produce a complete "// &
948 : "representation of the total density.", &
949 1474 : print_level=high_print_level, filename="")
950 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
951 : description="The stride (X,Y,Z) used to write the cube file "// &
952 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
953 : " 1 number valid for all components.", &
954 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
955 1474 : CALL section_add_keyword(print_key, keyword)
956 1474 : CALL keyword_release(keyword)
957 :
958 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
959 : description="append the cube files when they already exist", &
960 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
961 1474 : CALL section_add_keyword(print_key, keyword)
962 1474 : CALL keyword_release(keyword)
963 :
964 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
965 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
966 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
967 1474 : CALL section_add_keyword(print_key, keyword)
968 1474 : CALL keyword_release(keyword)
969 :
970 1474 : CALL section_add_subsection(section, print_key)
971 1474 : CALL section_release(print_key)
972 :
973 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
974 : description="Controls the printing of a cube file with eletrostatic"// &
975 : " potential generated by the total density (electrons+ions). It is"// &
976 : " valid only for QS with GPW formalism."// &
977 : " Note that by convention the potential has opposite sign than the expected physical one.", &
978 1474 : print_level=high_print_level, filename="")
979 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
980 : description="The stride (X,Y,Z) used to write the cube file "// &
981 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
982 : " 1 number valid for all components.", &
983 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
984 1474 : CALL section_add_keyword(print_key, keyword)
985 1474 : CALL keyword_release(keyword)
986 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
987 : description="append the cube files when they already exist", &
988 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
989 1474 : CALL section_add_keyword(print_key, keyword)
990 1474 : CALL keyword_release(keyword)
991 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
992 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
993 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
994 1474 : CALL section_add_keyword(print_key, keyword)
995 1474 : CALL keyword_release(keyword)
996 :
997 1474 : CALL section_add_subsection(section, print_key)
998 1474 : CALL section_release(print_key)
999 :
1000 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
1001 : description="Controls the printing of a cube file with external"// &
1002 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
1003 1474 : print_level=high_print_level, filename="")
1004 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1005 : description="The stride (X,Y,Z) used to write the cube file "// &
1006 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1007 : " 1 number valid for all components.", &
1008 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1009 1474 : CALL section_add_keyword(print_key, keyword)
1010 1474 : CALL keyword_release(keyword)
1011 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1012 : description="append the cube files when they already exist", &
1013 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1014 1474 : CALL section_add_keyword(print_key, keyword)
1015 1474 : CALL keyword_release(keyword)
1016 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1017 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1018 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1019 1474 : CALL section_add_keyword(print_key, keyword)
1020 1474 : CALL keyword_release(keyword)
1021 1474 : CALL section_add_subsection(section, print_key)
1022 1474 : CALL section_release(print_key)
1023 :
1024 : ! Output of BQB volumetric files
1025 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
1026 : description="Controls the output of the electron density to the losslessly"// &
1027 : " compressed BQB file format, see [Brehm2018]"// &
1028 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
1029 : " Currently does not work with changing cell vector (NpT ensemble).", &
1030 : print_level=debug_print_level + 1, filename="", &
1031 2948 : citations=[Brehm2018])
1032 :
1033 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
1034 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
1035 1474 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1036 1474 : CALL section_add_keyword(print_key, keyword)
1037 1474 : CALL keyword_release(keyword)
1038 :
1039 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
1040 : description="Stores the step number and simulation time in the comment line of each BQB"// &
1041 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
1042 1474 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1043 1474 : CALL section_add_keyword(print_key, keyword)
1044 1474 : CALL keyword_release(keyword)
1045 :
1046 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
1047 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
1048 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
1049 1474 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1050 1474 : CALL section_add_keyword(print_key, keyword)
1051 1474 : CALL keyword_release(keyword)
1052 :
1053 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
1054 : description="Specify this keyword to overwrite the output BQB file if"// &
1055 : " it already exists. By default, the data is appended to an existing file.", &
1056 1474 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1057 1474 : CALL section_add_keyword(print_key, keyword)
1058 1474 : CALL keyword_release(keyword)
1059 :
1060 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
1061 : description="Controls how many previous steps are taken into account for extrapolation in"// &
1062 : " compression. Use a value of 1 to compress the frames independently.", &
1063 1474 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
1064 1474 : CALL section_add_keyword(print_key, keyword)
1065 1474 : CALL keyword_release(keyword)
1066 :
1067 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
1068 : description="Allows to supply previously optimized compression parameters via a"// &
1069 : " parameter key (alphanumeric character sequence starting with 'at')."// &
1070 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
1071 : " assume it is a variable name in the input", &
1072 1474 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
1073 1474 : CALL section_add_keyword(print_key, keyword)
1074 1474 : CALL keyword_release(keyword)
1075 :
1076 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
1077 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
1078 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
1079 : default_i_val=bqb_opt_quick, &
1080 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
1081 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
1082 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
1083 1474 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
1084 1474 : CALL section_add_keyword(print_key, keyword)
1085 1474 : CALL keyword_release(keyword)
1086 :
1087 1474 : CALL section_add_subsection(section, print_key)
1088 1474 : CALL section_release(print_key)
1089 :
1090 : ! Voronoi Integration via LibVori
1091 1474 : CALL create_print_voronoi_section(print_key)
1092 1474 : CALL section_add_subsection(section, print_key)
1093 1474 : CALL section_release(print_key)
1094 :
1095 : ! cube files for data generated by the implicit (generalized) Poisson solver
1096 1474 : CALL create_implicit_psolver_section(subsection)
1097 1474 : CALL section_add_subsection(section, subsection)
1098 1474 : CALL section_release(subsection)
1099 :
1100 : ! ZMP adding the print section for the v_xc cube
1101 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
1102 : description="Controls the printing of a cube file with xc"// &
1103 : " potential generated by the ZMP method (for the moment). It is"// &
1104 : " valid only for QS with GPW formalism .", &
1105 1474 : print_level=high_print_level, filename="")
1106 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1107 : description="The stride (X,Y,Z) used to write the cube file "// &
1108 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1109 : " 1 number valid for all components.", &
1110 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1111 1474 : CALL section_add_keyword(print_key, keyword)
1112 1474 : CALL keyword_release(keyword)
1113 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1114 : description="append the cube files when they already exist", &
1115 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1116 1474 : CALL section_add_keyword(print_key, keyword)
1117 1474 : CALL keyword_release(keyword)
1118 :
1119 1474 : CALL section_add_subsection(section, print_key)
1120 1474 : CALL section_release(print_key)
1121 :
1122 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1123 : description="Controls the printing of cube files with electric"// &
1124 : " field generated by the total density (electrons+ions). It is"// &
1125 : " valid only for QS with GPW formalism.", &
1126 1474 : print_level=high_print_level, filename="")
1127 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1128 : description="The stride (X,Y,Z) used to write the cube file "// &
1129 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1130 : " 1 number valid for all components.", &
1131 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1132 1474 : CALL section_add_keyword(print_key, keyword)
1133 1474 : CALL keyword_release(keyword)
1134 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1135 : description="append the cube files when they already exist", &
1136 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1137 1474 : CALL section_add_keyword(print_key, keyword)
1138 1474 : CALL keyword_release(keyword)
1139 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1140 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1141 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1142 1474 : CALL section_add_keyword(print_key, keyword)
1143 1474 : CALL keyword_release(keyword)
1144 :
1145 1474 : CALL section_add_subsection(section, print_key)
1146 1474 : CALL section_release(print_key)
1147 :
1148 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1149 : "cube", &
1150 1474 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1151 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1152 : description="append the cube files when they already exist", &
1153 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1154 1474 : CALL section_add_keyword(print_key, keyword)
1155 1474 : CALL keyword_release(keyword)
1156 :
1157 1474 : CALL section_add_subsection(section, print_key)
1158 1474 : CALL section_release(print_key)
1159 :
1160 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1161 : "openPMD", &
1162 1474 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1163 1474 : CALL add_generic_openpmd_arguments(print_key)
1164 1474 : CALL section_add_subsection(section, print_key)
1165 1474 : CALL section_release(print_key)
1166 :
1167 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1168 : description="Controls the printing of cube files with the local"// &
1169 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1170 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1171 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1172 : " semantics; atom-centered hard one-center terms are not projected"// &
1173 : " onto the cube grid.", &
1174 1474 : print_level=debug_print_level, filename="")
1175 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1176 : description="The stride (X,Y,Z) used to write the cube file "// &
1177 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1178 : " 1 number valid for all components.", &
1179 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1180 1474 : CALL section_add_keyword(print_key, keyword)
1181 1474 : CALL keyword_release(keyword)
1182 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1183 : description="append the cube files when they already exist", &
1184 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1185 1474 : CALL section_add_keyword(print_key, keyword)
1186 1474 : CALL keyword_release(keyword)
1187 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1188 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1189 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1190 1474 : CALL section_add_keyword(print_key, keyword)
1191 1474 : CALL keyword_release(keyword)
1192 :
1193 1474 : CALL section_add_subsection(section, print_key)
1194 1474 : CALL section_release(print_key)
1195 :
1196 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1197 : description="Controls the printing of cube files with the local"// &
1198 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1199 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1200 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1201 : " semantics; atom-centered hard one-center terms are not projected"// &
1202 : " onto the cube grid.", &
1203 1474 : print_level=debug_print_level, filename="")
1204 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1205 : description="The stride (X,Y,Z) used to write the cube file "// &
1206 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1207 : " 1 number valid for all components.", &
1208 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1209 1474 : CALL section_add_keyword(print_key, keyword)
1210 1474 : CALL keyword_release(keyword)
1211 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1212 : description="append the cube files when they already exist", &
1213 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1214 1474 : CALL section_add_keyword(print_key, keyword)
1215 1474 : CALL keyword_release(keyword)
1216 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1217 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1218 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1219 1474 : CALL section_add_keyword(print_key, keyword)
1220 1474 : CALL keyword_release(keyword)
1221 :
1222 1474 : CALL section_add_subsection(section, print_key)
1223 1474 : CALL section_release(print_key)
1224 :
1225 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
1226 : description="Print density of states (DOS). "// &
1227 : "Projected DOS output can be enabled with PDOS.", &
1228 1474 : print_level=debug_print_level, common_iter_levels=1, filename="")
1229 :
1230 1474 : CALL add_dos_keywords(print_key, xas_mode=.FALSE.)
1231 :
1232 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
1233 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
1234 : "Works only for a k-point calculation", &
1235 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
1236 1474 : n_var=3, type_of_var=integer_t)
1237 1474 : CALL section_add_keyword(print_key, keyword)
1238 1474 : CALL keyword_release(keyword)
1239 :
1240 1474 : CALL section_add_subsection(section, print_key)
1241 1474 : CALL section_release(print_key)
1242 :
1243 1474 : CALL create_wannier_section(print_key)
1244 1474 : CALL section_add_subsection(section, print_key)
1245 1474 : CALL section_release(print_key)
1246 :
1247 : !Printing of Moments
1248 1474 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1249 : CALL keyword_create( &
1250 : keyword, __LOCATION__, &
1251 : name="MAX_MOMENT", &
1252 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1253 : usage="MAX_MOMENT {integer}", &
1254 : repeats=.FALSE., &
1255 : n_var=1, &
1256 : type_of_var=integer_t, &
1257 1474 : default_i_val=1)
1258 1474 : CALL section_add_keyword(print_key, keyword)
1259 1474 : CALL keyword_release(keyword)
1260 : CALL keyword_create( &
1261 : keyword, __LOCATION__, &
1262 : name="FORMAT", &
1263 : description="Format of the moments output. DETAILED prints the traditional multi-line report. "// &
1264 : "TRAJECTORY prints one machine-readable electric-dipole record per iteration. For periodic "// &
1265 : "calculations each record also contains the cell matrix in Debye, which is required to unwrap "// &
1266 : "Berry-phase jumps in variable cells.", &
1267 : usage="FORMAT {DETAILED|TRAJECTORY}", &
1268 : enum_c_vals=s2a("DETAILED", "TRAJECTORY"), &
1269 : enum_desc=s2a("Traditional multi-line moments report", &
1270 : "One electric-dipole record per iteration"), &
1271 : enum_i_vals=[moments_format_detailed, moments_format_trajectory], &
1272 1474 : default_i_val=moments_format_detailed)
1273 1474 : CALL section_add_keyword(print_key, keyword)
1274 1474 : CALL keyword_release(keyword)
1275 : CALL keyword_create(keyword, __LOCATION__, &
1276 : name="MAGNETIC", &
1277 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1278 : usage="MAGNETIC yes", &
1279 : repeats=.FALSE., &
1280 : n_var=1, &
1281 : default_l_val=.FALSE., &
1282 1474 : lone_keyword_l_val=.TRUE.)
1283 1474 : CALL section_add_keyword(print_key, keyword)
1284 1474 : CALL keyword_release(keyword)
1285 : CALL keyword_create(keyword, __LOCATION__, &
1286 : name="VEL_REPRS", &
1287 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1288 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1289 : usage="VEL_REPRS yes", &
1290 : repeats=.FALSE., &
1291 : n_var=1, &
1292 : default_l_val=.FALSE., &
1293 : lone_keyword_l_val=.TRUE., &
1294 2948 : citations=[Mattiat2022])
1295 1474 : CALL section_add_keyword(print_key, keyword)
1296 1474 : CALL keyword_release(keyword)
1297 : CALL keyword_create(keyword, __LOCATION__, &
1298 : name="COM_NL", &
1299 : description="Include non local commutator for velocity representations. "// &
1300 : "Necessary for origin independent results.", &
1301 : usage="COM_NL yes", &
1302 : repeats=.FALSE., &
1303 : n_var=1, &
1304 : default_l_val=.FALSE., &
1305 : lone_keyword_l_val=.TRUE., &
1306 2948 : citations=[Mattiat2022])
1307 1474 : CALL section_add_keyword(print_key, keyword)
1308 1474 : CALL keyword_release(keyword)
1309 : CALL keyword_create(keyword, __LOCATION__, &
1310 : name="SECOND_REFERENCE_POINT", &
1311 : description="Use second reference point", &
1312 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1313 : repeats=.FALSE., &
1314 : n_var=1, &
1315 : default_l_val=.FALSE., &
1316 1474 : lone_keyword_l_val=.TRUE.)
1317 1474 : CALL section_add_keyword(print_key, keyword)
1318 1474 : CALL keyword_release(keyword)
1319 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1320 : variants=s2a("REF_2"), &
1321 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1322 : usage="REFERENCE_2 COM", &
1323 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1324 : enum_desc=s2a("Use Center of Mass", &
1325 : "Use Center of Atomic Charges", &
1326 : "Use User Defined Point (Keyword:REF_POINT)", &
1327 : "Use Origin of Coordinate System"), &
1328 : enum_i_vals=[use_mom_ref_com, &
1329 : use_mom_ref_coac, &
1330 : use_mom_ref_user, &
1331 : use_mom_ref_zero], &
1332 1474 : default_i_val=use_mom_ref_zero)
1333 1474 : CALL section_add_keyword(print_key, keyword)
1334 1474 : CALL keyword_release(keyword)
1335 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1336 : variants=s2a("REF_POINT_2"), &
1337 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1338 : usage="REFERENCE_POINT_2 x y z", &
1339 : repeats=.FALSE., &
1340 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1341 : type_of_var=real_t, &
1342 1474 : unit_str='bohr')
1343 1474 : CALL section_add_keyword(print_key, keyword)
1344 1474 : CALL keyword_release(keyword)
1345 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1346 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1347 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1348 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1349 : usage="MAX_NMO {integer}", &
1350 : repeats=.FALSE., &
1351 : n_var=1, default_i_val=10, &
1352 1474 : type_of_var=integer_t)
1353 1474 : CALL section_add_keyword(print_key, keyword)
1354 1474 : CALL keyword_release(keyword)
1355 1474 : CALL create_kpoint_set_section(subsection)
1356 1474 : CALL section_add_subsection(print_key, subsection)
1357 1474 : CALL section_release(subsection)
1358 1474 : CALL create_kpoints_section(subsection)
1359 1474 : CALL section_add_subsection(print_key, subsection)
1360 1474 : CALL section_release(subsection)
1361 : CALL keyword_create(keyword, __LOCATION__, name="KG", &
1362 : description="Print the electronic moments separately for KG subsystems", &
1363 : usage="KG .TRUE.", &
1364 : repeats=.FALSE., &
1365 : n_var=1, &
1366 : default_l_val=.FALSE., &
1367 1474 : lone_keyword_l_val=.TRUE.)
1368 1474 : CALL section_add_keyword(print_key, keyword)
1369 1474 : CALL keyword_release(keyword)
1370 1474 : CALL section_add_subsection(section, print_key)
1371 1474 : CALL section_release(print_key)
1372 :
1373 : ! Mulliken population analysis
1374 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1375 : description="Controls the printing of the Mulliken (spin) population analysis", &
1376 : print_level=medium_print_level, filename="__STD_OUT__", &
1377 1474 : common_iter_levels=1)
1378 : CALL keyword_create( &
1379 : keyword, __LOCATION__, &
1380 : name="PRINT_GOP", &
1381 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1382 : "and net charges", &
1383 : usage="PRINT_GOP yes", &
1384 : repeats=.FALSE., &
1385 : n_var=1, &
1386 : default_l_val=.FALSE., &
1387 1474 : lone_keyword_l_val=.TRUE.)
1388 1474 : CALL section_add_keyword(print_key, keyword)
1389 1474 : CALL keyword_release(keyword)
1390 : CALL keyword_create( &
1391 : keyword, __LOCATION__, &
1392 : name="PRINT_ALL", &
1393 : description="Print all information including the full net AO and overlap population matrix", &
1394 : usage="PRINT_ALL yes", &
1395 : repeats=.FALSE., &
1396 : n_var=1, &
1397 : default_l_val=.FALSE., &
1398 1474 : lone_keyword_l_val=.TRUE.)
1399 1474 : CALL section_add_keyword(print_key, keyword)
1400 1474 : CALL keyword_release(keyword)
1401 1474 : CALL section_add_subsection(section, print_key)
1402 1474 : CALL section_release(print_key)
1403 :
1404 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1405 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1406 : description="Controls the printing of the Lowdin (spin) population analysis", &
1407 : print_level=high_print_level, filename="__STD_OUT__", &
1408 1474 : common_iter_levels=1)
1409 : CALL keyword_create( &
1410 : keyword, __LOCATION__, &
1411 : name="PRINT_GOP", &
1412 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1413 : usage="PRINT_GOP yes", &
1414 : repeats=.FALSE., &
1415 : n_var=1, &
1416 : default_l_val=.FALSE., &
1417 1474 : lone_keyword_l_val=.TRUE.)
1418 1474 : CALL section_add_keyword(print_key, keyword)
1419 1474 : CALL keyword_release(keyword)
1420 : CALL keyword_create( &
1421 : keyword, __LOCATION__, &
1422 : name="PRINT_ALL", &
1423 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1424 : usage="PRINT_ALL yes", &
1425 : repeats=.FALSE., &
1426 : n_var=1, &
1427 : default_l_val=.FALSE., &
1428 1474 : lone_keyword_l_val=.TRUE.)
1429 1474 : CALL section_add_keyword(print_key, keyword)
1430 1474 : CALL keyword_release(keyword)
1431 1474 : CALL section_add_subsection(section, print_key)
1432 1474 : CALL section_release(print_key)
1433 :
1434 : ! Hirshfeld population analysis
1435 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1436 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1437 : print_level=medium_print_level, filename="__STD_OUT__", &
1438 1474 : common_iter_levels=1)
1439 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1440 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1441 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1442 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1443 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1444 1474 : CALL section_add_keyword(print_key, keyword)
1445 1474 : CALL keyword_release(keyword)
1446 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1447 : description="Type of shape function used for Hirshfeld partitioning.", &
1448 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1449 : default_i_val=shape_function_gaussian, &
1450 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1451 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1452 : "Atomic density expanded in multiple Gaussians"), &
1453 1474 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1454 1474 : CALL section_add_keyword(print_key, keyword)
1455 1474 : CALL keyword_release(keyword)
1456 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1457 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1458 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1459 : default_i_val=ref_charge_atomic, &
1460 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1461 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1462 1474 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1463 1474 : CALL section_add_keyword(print_key, keyword)
1464 1474 : CALL keyword_release(keyword)
1465 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1466 : description="Use user defined radii to generate Gaussians."// &
1467 : " These radii are defined by the keyword ATOMIC_RADII", &
1468 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1469 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1470 1474 : CALL section_add_keyword(print_key, keyword)
1471 1474 : CALL keyword_release(keyword)
1472 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1473 : description="Defines custom radii to setup the spherical Gaussians.", &
1474 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1475 : unit_str="angstrom", &
1476 1474 : type_of_var=real_t, n_var=-1)
1477 1474 : CALL section_add_keyword(print_key, keyword)
1478 1474 : CALL keyword_release(keyword)
1479 1474 : CALL section_add_subsection(section, print_key)
1480 1474 : CALL section_release(print_key)
1481 :
1482 : ! Print EEQ Charges
1483 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1484 : description="Controls the printing of the EEQ charges", &
1485 : print_level=debug_print_level, filename="__STD_OUT__", &
1486 : common_iter_levels=1, &
1487 5896 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1488 1474 : CALL section_add_subsection(section, print_key)
1489 1474 : CALL section_release(print_key)
1490 :
1491 : ! MAO (modified atomic orbital) analysis
1492 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1493 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1494 : print_level=debug_print_level, filename="__STD_OUT__", &
1495 : common_iter_levels=1, &
1496 4422 : citations=[Heinzmann1976, Ehrhardt1985])
1497 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1498 : description="Threshold for matrix elements in MAO determination.", &
1499 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1500 1474 : default_r_val=1.e-8_dp, type_of_var=real_t)
1501 1474 : CALL section_add_keyword(print_key, keyword)
1502 1474 : CALL keyword_release(keyword)
1503 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1504 : description="Basis set used to construct MAO's.", &
1505 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1506 : default_i_val=mao_basis_orb, &
1507 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1508 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1509 : "Read external basis (MAO)"), &
1510 1474 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1511 1474 : CALL section_add_keyword(print_key, keyword)
1512 1474 : CALL keyword_release(keyword)
1513 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1514 : description="Print out MAO reference basis.", &
1515 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1516 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1517 1474 : CALL section_add_keyword(print_key, keyword)
1518 1474 : CALL keyword_release(keyword)
1519 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PAO", &
1520 : description="Print out MAO in PAO format to be used for optimization or learning.", &
1521 : usage="PRINT_PAO {logical}", repeats=.FALSE., n_var=1, &
1522 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1523 1474 : CALL section_add_keyword(print_key, keyword)
1524 1474 : CALL keyword_release(keyword)
1525 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1526 : description="Threshold for gradient in MAO optimization.", &
1527 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1528 1474 : default_r_val=1.e-4_dp, type_of_var=real_t)
1529 1474 : CALL section_add_keyword(print_key, keyword)
1530 1474 : CALL keyword_release(keyword)
1531 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1532 : description="Threshold for electron defect in MAO optimization.", &
1533 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1534 1474 : default_r_val=1.e-3_dp, type_of_var=real_t)
1535 1474 : CALL section_add_keyword(print_key, keyword)
1536 1474 : CALL keyword_release(keyword)
1537 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1538 : description="Maximum allowed iterations for MAO optimization.", &
1539 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1540 1474 : default_i_val=0, type_of_var=integer_t)
1541 1474 : CALL section_add_keyword(print_key, keyword)
1542 1474 : CALL keyword_release(keyword)
1543 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1544 : description="Neglect 3 atom terms in MAO analysis.", &
1545 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1546 1474 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1547 1474 : CALL section_add_keyword(print_key, keyword)
1548 1474 : CALL keyword_release(keyword)
1549 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1550 : description="Threshold for printing of AB shared electron numbers.", &
1551 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1552 1474 : default_r_val=1.e-2_dp, type_of_var=real_t)
1553 1474 : CALL section_add_keyword(print_key, keyword)
1554 1474 : CALL keyword_release(keyword)
1555 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1556 : description="Threshold for printing of ABC shared electron numbers.", &
1557 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1558 1474 : default_r_val=1.e-5_dp, type_of_var=real_t)
1559 1474 : CALL section_add_keyword(print_key, keyword)
1560 1474 : CALL keyword_release(keyword)
1561 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1562 : description="Calculate atomic contributions to the unassigned charge.", &
1563 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1564 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1565 1474 : CALL section_add_keyword(print_key, keyword)
1566 1474 : CALL keyword_release(keyword)
1567 1474 : CALL section_add_subsection(section, print_key)
1568 1474 : CALL section_release(print_key)
1569 :
1570 : !Minimal localized basis analysis
1571 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1572 : description="Controls the printing of the minimal localized basis analysis", &
1573 : print_level=debug_print_level, filename="__STD_OUT__", &
1574 : common_iter_levels=1, &
1575 2948 : citations=[Lu2004])
1576 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1577 : description="Threshold for matrix elements in basis determination.", &
1578 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1579 1474 : default_r_val=1.e-8_dp, type_of_var=real_t)
1580 1474 : CALL section_add_keyword(print_key, keyword)
1581 1474 : CALL keyword_release(keyword)
1582 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1583 : description="Orthogonalize the localized minimal basis.", &
1584 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1585 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1586 1474 : CALL section_add_keyword(print_key, keyword)
1587 1474 : CALL keyword_release(keyword)
1588 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1589 : description="Calculate Mayer Bond Orders.", &
1590 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1591 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1592 1474 : CALL section_add_keyword(print_key, keyword)
1593 1474 : CALL keyword_release(keyword)
1594 :
1595 1474 : NULLIFY (sub_print_key)
1596 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1597 : description="Write the minimal basis on Cube files.", &
1598 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1599 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1600 : description="The stride (X,Y,Z) used to write the cube file "// &
1601 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1602 : " 1 number valid for all components.", &
1603 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1604 1474 : CALL section_add_keyword(sub_print_key, keyword)
1605 1474 : CALL keyword_release(keyword)
1606 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1607 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1608 : "This keyword can be repeated several times "// &
1609 : "(useful if you have to specify many indexes).", &
1610 : usage="ATOM_LIST 1 2", &
1611 1474 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1612 1474 : CALL section_add_keyword(sub_print_key, keyword)
1613 1474 : CALL keyword_release(keyword)
1614 1474 : CALL section_add_subsection(print_key, sub_print_key)
1615 1474 : CALL section_release(sub_print_key)
1616 :
1617 1474 : NULLIFY (sub_print_key)
1618 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1619 : description="Write the minimal basis in Molden file format, for visualisation.", &
1620 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1621 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1622 : description="Unit for coordinates and cell in the MOLDEN file.", &
1623 : usage="UNIT ANGSTROM", &
1624 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1625 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1626 : enum_i_vals=[1, 2], &
1627 1474 : default_i_val=1)
1628 1474 : CALL section_add_keyword(sub_print_key, keyword)
1629 1474 : CALL keyword_release(keyword)
1630 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1631 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1632 : usage="WRITE_CELL T", &
1633 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1634 1474 : CALL section_add_keyword(sub_print_key, keyword)
1635 1474 : CALL keyword_release(keyword)
1636 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1637 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1638 : usage="WRITE_PSEUDO T", &
1639 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1640 1474 : CALL section_add_keyword(sub_print_key, keyword)
1641 1474 : CALL keyword_release(keyword)
1642 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1643 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1644 : "setting their atomic number to zero.", &
1645 : usage="MARK_GHOST T", &
1646 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1647 1474 : CALL section_add_keyword(sub_print_key, keyword)
1648 1474 : CALL keyword_release(keyword)
1649 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1650 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1651 : usage="NDIGITS {int}", &
1652 1474 : default_i_val=3)
1653 1474 : CALL section_add_keyword(sub_print_key, keyword)
1654 1474 : CALL keyword_release(keyword)
1655 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1656 : description="Representation of Gaussian-type orbitals", &
1657 : default_i_val=gto_spherical, &
1658 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1659 : enum_desc=s2a( &
1660 : "Cartesian Gaussian orbitals. Use with caution", &
1661 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1662 1474 : enum_i_vals=[gto_cartesian, gto_spherical])
1663 1474 : CALL section_add_keyword(sub_print_key, keyword)
1664 1474 : CALL keyword_release(keyword)
1665 1474 : CALL section_add_subsection(print_key, sub_print_key)
1666 1474 : CALL section_release(sub_print_key)
1667 :
1668 1474 : CALL section_add_subsection(section, print_key)
1669 1474 : CALL section_release(print_key)
1670 :
1671 : !Energy Decomposition Analysis
1672 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1673 : description="Controls energy decomposition analysis", &
1674 : print_level=debug_print_level, filename="__STD_OUT__", &
1675 : common_iter_levels=1, &
1676 2948 : citations=[Eriksen2020])
1677 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1678 : description="Use reference orbitals in canonical form.", &
1679 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1680 1474 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1681 1474 : CALL section_add_keyword(print_key, keyword)
1682 1474 : CALL keyword_release(keyword)
1683 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1684 : description="Don't localize the MOs.", &
1685 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1686 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1687 1474 : CALL section_add_keyword(print_key, keyword)
1688 1474 : CALL keyword_release(keyword)
1689 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1690 : description="Calculate detailed atomic decomposition energies.", &
1691 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1692 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1693 1474 : CALL section_add_keyword(print_key, keyword)
1694 1474 : CALL keyword_release(keyword)
1695 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1696 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1697 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1698 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1699 1474 : default_r_val=0.0_dp, type_of_var=real_t)
1700 1474 : CALL section_add_keyword(print_key, keyword)
1701 1474 : CALL keyword_release(keyword)
1702 :
1703 1474 : CALL section_add_subsection(section, print_key)
1704 1474 : CALL section_release(print_key)
1705 :
1706 : ! IAO (Intrinsic atomic orbital) analysis
1707 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1708 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1709 : print_level=debug_print_level, filename="__STD_OUT__", &
1710 : common_iter_levels=1, &
1711 2948 : citations=[Knizia2013])
1712 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1713 : description="Threshold for matrix inversion eigenvalues.", &
1714 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1715 1474 : default_r_val=0.0_dp, type_of_var=real_t)
1716 1474 : CALL section_add_keyword(print_key, keyword)
1717 1474 : CALL keyword_release(keyword)
1718 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1719 : description="Threshold in occupation for vectors included.", &
1720 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1721 1474 : default_r_val=0.0_dp, type_of_var=real_t)
1722 1474 : CALL section_add_keyword(print_key, keyword)
1723 1474 : CALL keyword_release(keyword)
1724 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1725 : description="Calculate atomic charges from IAO.", &
1726 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1727 1474 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1728 1474 : CALL section_add_keyword(print_key, keyword)
1729 1474 : CALL keyword_release(keyword)
1730 : ! IAO_MOLDEN
1731 1474 : NULLIFY (sub_print_key)
1732 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1733 : description="Write the IAO basis in Molden file format, for visualisation.", &
1734 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1735 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1736 : description="Unit for coordinates and cell in the MOLDEN file.", &
1737 : usage="UNIT ANGSTROM", &
1738 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1739 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1740 : enum_i_vals=[1, 2], &
1741 1474 : default_i_val=1)
1742 1474 : CALL section_add_keyword(sub_print_key, keyword)
1743 1474 : CALL keyword_release(keyword)
1744 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1745 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1746 : usage="WRITE_CELL T", &
1747 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1748 1474 : CALL section_add_keyword(sub_print_key, keyword)
1749 1474 : CALL keyword_release(keyword)
1750 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1751 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1752 : usage="WRITE_PSEUDO T", &
1753 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1754 1474 : CALL section_add_keyword(sub_print_key, keyword)
1755 1474 : CALL keyword_release(keyword)
1756 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1757 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1758 : "setting their atomic number to zero.", &
1759 : usage="MARK_GHOST T", &
1760 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1761 1474 : CALL section_add_keyword(sub_print_key, keyword)
1762 1474 : CALL keyword_release(keyword)
1763 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1764 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1765 : usage="NDIGITS {int}", &
1766 1474 : default_i_val=3)
1767 1474 : CALL section_add_keyword(sub_print_key, keyword)
1768 1474 : CALL keyword_release(keyword)
1769 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1770 : description="Representation of Gaussian-type orbitals", &
1771 : default_i_val=gto_spherical, &
1772 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1773 : enum_desc=s2a( &
1774 : "Cartesian Gaussian orbitals. Use with caution", &
1775 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1776 1474 : enum_i_vals=[gto_cartesian, gto_spherical])
1777 1474 : CALL section_add_keyword(sub_print_key, keyword)
1778 1474 : CALL keyword_release(keyword)
1779 1474 : CALL section_add_subsection(print_key, sub_print_key)
1780 1474 : CALL section_release(sub_print_key)
1781 : ! IAO_CUBES
1782 1474 : NULLIFY (sub_print_key)
1783 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1784 : description="Controls the printing of the IAO basis "// &
1785 : "as *.cube files.", &
1786 : print_level=high_print_level, common_iter_levels=1, &
1787 1474 : add_last=add_last_numeric, filename="")
1788 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1789 : description="The stride (X,Y,Z) used to write the cube file "// &
1790 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1791 : " 1 number valid for all components.", &
1792 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1793 1474 : CALL section_add_keyword(sub_print_key, keyword)
1794 1474 : CALL keyword_release(keyword)
1795 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1796 : description="append the cube files when they already exist", &
1797 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1798 1474 : CALL section_add_keyword(sub_print_key, keyword)
1799 1474 : CALL keyword_release(keyword)
1800 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1801 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1802 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1803 1474 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1804 1474 : CALL section_add_keyword(sub_print_key, keyword)
1805 1474 : CALL keyword_release(keyword)
1806 1474 : CALL section_add_subsection(print_key, sub_print_key)
1807 1474 : CALL section_release(sub_print_key)
1808 : ! One Center Expansion of IAO
1809 1474 : NULLIFY (sub_print_key)
1810 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1811 : description="Calculates single center expansion of IAOs ", &
1812 : print_level=high_print_level, common_iter_levels=1, &
1813 1474 : add_last=add_last_numeric, filename="")
1814 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1815 : description="Maximum l quantum number used in the expansion.", &
1816 1474 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1817 1474 : CALL section_add_keyword(sub_print_key, keyword)
1818 1474 : CALL keyword_release(keyword)
1819 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1820 : description="Max number of basis functions used in the expansion."// &
1821 : " Default is determined by the orbital basis set.", &
1822 1474 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1823 1474 : CALL section_add_keyword(sub_print_key, keyword)
1824 1474 : CALL keyword_release(keyword)
1825 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1826 : description="Append the OCE basis files when it already exists", &
1827 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1828 1474 : CALL section_add_keyword(sub_print_key, keyword)
1829 1474 : CALL keyword_release(keyword)
1830 1474 : CALL section_add_subsection(print_key, sub_print_key)
1831 1474 : CALL section_release(sub_print_key)
1832 : ! Intrinsic Bond orbitals
1833 1474 : NULLIFY (sub_print_key)
1834 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1835 : description="Calculate intrinsic bond orbitals using "// &
1836 : "localized MOs in IAO basis.", &
1837 : print_level=high_print_level, common_iter_levels=1, &
1838 1474 : add_last=add_last_numeric, filename="")
1839 :
1840 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1841 : description="Operator to be optimized for orbital localization", &
1842 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1843 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1844 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1845 : "Use Pipek-Mezey operator (order 4)", &
1846 : "Use L1 norm"), &
1847 1474 : default_i_val=do_iaoloc_pm2)
1848 1474 : CALL section_add_keyword(sub_print_key, keyword)
1849 1474 : CALL keyword_release(keyword)
1850 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1851 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1852 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1853 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1854 : enum_desc=s2a("Don't use energy localization.", &
1855 : "Use orbital energies for localization.", &
1856 : "Use occupation numbers for localization."), &
1857 1474 : default_i_val=do_iaoloc_enone)
1858 1474 : CALL section_add_keyword(sub_print_key, keyword)
1859 1474 : CALL keyword_release(keyword)
1860 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1861 : description="Weight given to energy localization, using f(e_i) function", &
1862 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1863 1474 : default_r_val=0.0_dp, type_of_var=real_t)
1864 1474 : CALL section_add_keyword(sub_print_key, keyword)
1865 1474 : CALL keyword_release(keyword)
1866 :
1867 : ! CHARGE CENTER AND SPREAD
1868 1474 : NULLIFY (subsection)
1869 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1870 : description="Calculation and printing of centers and spreads "// &
1871 : "of localized orbitals.", &
1872 : print_level=high_print_level, common_iter_levels=1, &
1873 1474 : add_last=add_last_numeric, filename="")
1874 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1875 : description="Use Berry phase position operator.", &
1876 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1877 1474 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1878 1474 : CALL section_add_keyword(subsection, keyword)
1879 1474 : CALL keyword_release(keyword)
1880 1474 : CALL section_add_subsection(sub_print_key, subsection)
1881 1474 : CALL section_release(subsection)
1882 : ! IBO_MOLDEN
1883 1474 : NULLIFY (subsection)
1884 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1885 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1886 1474 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1887 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1888 : description="Unit for coordinates and cell in the MOLDEN file.", &
1889 : usage="UNIT ANGSTROM", &
1890 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1891 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1892 : enum_i_vals=[1, 2], &
1893 1474 : default_i_val=1)
1894 1474 : CALL section_add_keyword(subsection, keyword)
1895 1474 : CALL keyword_release(keyword)
1896 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1897 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1898 : usage="WRITE_CELL T", &
1899 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1900 1474 : CALL section_add_keyword(subsection, keyword)
1901 1474 : CALL keyword_release(keyword)
1902 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1903 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1904 : usage="WRITE_PSEUDO T", &
1905 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1906 1474 : CALL section_add_keyword(subsection, keyword)
1907 1474 : CALL keyword_release(keyword)
1908 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1909 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1910 : "setting their atomic number to zero.", &
1911 : usage="MARK_GHOST T", &
1912 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1913 1474 : CALL section_add_keyword(subsection, keyword)
1914 1474 : CALL keyword_release(keyword)
1915 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1916 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1917 : usage="NDIGITS {int}", &
1918 1474 : default_i_val=3)
1919 1474 : CALL section_add_keyword(subsection, keyword)
1920 1474 : CALL keyword_release(keyword)
1921 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1922 : description="Representation of Gaussian-type orbitals", &
1923 : default_i_val=gto_spherical, &
1924 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1925 : enum_desc=s2a( &
1926 : "Cartesian Gaussian orbitals. Use with caution", &
1927 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1928 1474 : enum_i_vals=[gto_cartesian, gto_spherical])
1929 1474 : CALL section_add_keyword(subsection, keyword)
1930 1474 : CALL keyword_release(keyword)
1931 1474 : CALL section_add_subsection(sub_print_key, subsection)
1932 1474 : CALL section_release(subsection)
1933 : ! IAO_CUBES
1934 1474 : NULLIFY (subsection)
1935 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1936 : description="Controls the printing of the IBO orbitals "// &
1937 : "as *.cube files.", &
1938 : print_level=high_print_level, common_iter_levels=1, &
1939 1474 : add_last=add_last_numeric, filename="")
1940 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1941 : description="The stride (X,Y,Z) used to write the cube file "// &
1942 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1943 : " 1 number valid for all components.", &
1944 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1945 1474 : CALL section_add_keyword(subsection, keyword)
1946 1474 : CALL keyword_release(keyword)
1947 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1948 : description="append the cube files when they already exist", &
1949 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1950 1474 : CALL section_add_keyword(subsection, keyword)
1951 1474 : CALL keyword_release(keyword)
1952 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1953 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1954 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1955 1474 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1956 1474 : CALL section_add_keyword(subsection, keyword)
1957 1474 : CALL keyword_release(keyword)
1958 :
1959 1474 : CALL section_add_subsection(sub_print_key, subsection)
1960 1474 : CALL section_release(subsection)
1961 1474 : CALL section_add_subsection(print_key, sub_print_key)
1962 1474 : CALL section_release(sub_print_key)
1963 :
1964 1474 : NULLIFY (sub_print_key)
1965 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, name="IAO_OVERLAP", &
1966 : description="Controls the printout required for ROSE.", &
1967 1474 : print_level=debug_print_level, filename="CP2K_ROSE")
1968 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1969 : description="Specify the number of digits used to print the MO information.", &
1970 1474 : default_i_val=6)
1971 1474 : CALL section_add_keyword(sub_print_key, keyword)
1972 1474 : CALL keyword_release(keyword)
1973 1474 : CALL section_add_subsection(print_key, sub_print_key)
1974 1474 : CALL section_release(sub_print_key)
1975 :
1976 1474 : CALL section_add_subsection(section, print_key)
1977 1474 : CALL section_release(print_key)
1978 : ! END OF IAO_ANALYSIS SECTION
1979 :
1980 : !DOS from density matrix
1981 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1982 : description="Controls the printing of the DOS from the density matrix. "// &
1983 : "This allows the calculation of the DOS even in density matrix based "// &
1984 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1985 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1986 : "Hartree-Fock NYI, values will be wrong. "// &
1987 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1988 : "Assumes absence of spin polarization (so far).", &
1989 : print_level=high_print_level, common_iter_levels=3, &
1990 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1991 1474 : add_last=add_last_numeric, filename="energy-windows")
1992 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1993 : description="The number of energy windows.", &
1994 : usage="N_WINDOWS 200", &
1995 1474 : default_i_val=100)
1996 1474 : CALL section_add_keyword(print_key, keyword)
1997 1474 : CALL keyword_release(keyword)
1998 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1999 : description="Filtering threshold for sparse matrix operations.", &
2000 : usage="EPS_FILTER 1.0E-6", &
2001 1474 : default_r_val=1.0E-14_dp)
2002 1474 : CALL section_add_keyword(print_key, keyword)
2003 1474 : CALL keyword_release(keyword)
2004 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
2005 : description="Restricts the energy windows to states close to the fermi level", &
2006 : usage="RESTRICT_RANGE .TRUE.", &
2007 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2008 1474 : CALL section_add_keyword(print_key, keyword)
2009 1474 : CALL keyword_release(keyword)
2010 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
2011 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
2012 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
2013 : usage="RANGE 1", &
2014 1474 : default_r_val=1.0_dp)
2015 1474 : CALL section_add_keyword(print_key, keyword)
2016 1474 : CALL keyword_release(keyword)
2017 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
2018 : description="Print the energy windows to cube files", &
2019 : usage="PRINT_CUBES .TRUE.", &
2020 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2021 1474 : CALL section_add_keyword(print_key, keyword)
2022 1474 : CALL keyword_release(keyword)
2023 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2024 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
2025 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2026 : " 1 number valid for all components.", &
2027 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2028 1474 : CALL section_add_keyword(print_key, keyword)
2029 1474 : CALL keyword_release(keyword)
2030 1474 : CALL section_add_subsection(section, print_key)
2031 1474 : CALL section_release(print_key)
2032 :
2033 : ! Hamiltonian in CSR format
2034 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
2035 : description="Write the KS matrix in CSR format into a file.", &
2036 1474 : print_level=debug_print_level, filename="")
2037 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2038 : description="Threshold on the absolute value of the elements to be printed out. "// &
2039 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2040 : "if the block contains at least one non-zero element.", &
2041 : usage="THRESHOLD {real}", &
2042 : repeats=.FALSE., &
2043 1474 : default_r_val=0.0_dp)
2044 1474 : CALL section_add_keyword(print_key, keyword)
2045 1474 : CALL keyword_release(keyword)
2046 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2047 : description="Print only the upper triangular part of the matrix. ", &
2048 : usage="UPPER_TRIANGULAR {logical}", &
2049 : repeats=.FALSE., &
2050 : default_l_val=.FALSE., &
2051 1474 : lone_keyword_l_val=.TRUE.)
2052 1474 : CALL section_add_keyword(print_key, keyword)
2053 1474 : CALL keyword_release(keyword)
2054 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2055 : description="Whether or not to generate the file in a binary format. ", &
2056 : usage="BINARY {logical}", &
2057 : repeats=.FALSE., &
2058 : default_l_val=.FALSE., &
2059 1474 : lone_keyword_l_val=.TRUE.)
2060 1474 : CALL section_add_keyword(print_key, keyword)
2061 1474 : CALL keyword_release(keyword)
2062 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2063 : description="Print the KS matrix in real-space instead of k-space.. ", &
2064 : usage="REAL_SPACE {logical}", &
2065 : repeats=.FALSE., &
2066 : default_l_val=.FALSE., &
2067 1474 : lone_keyword_l_val=.TRUE.)
2068 1474 : CALL section_add_keyword(print_key, keyword)
2069 1474 : CALL keyword_release(keyword)
2070 1474 : CALL section_add_subsection(section, print_key)
2071 1474 : CALL section_release(print_key)
2072 :
2073 : ! Overlap in CSR format
2074 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
2075 : description="Write the overlap matrix in CSR format into a file.", &
2076 1474 : print_level=debug_print_level, filename="")
2077 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2078 : description="Threshold on the absolute value of the elements to be printed out. "// &
2079 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2080 : "if the block contains at least one non-zero element.", &
2081 : usage="THRESHOLD {real}", &
2082 : repeats=.FALSE., &
2083 1474 : default_r_val=0.0_dp)
2084 1474 : CALL section_add_keyword(print_key, keyword)
2085 1474 : CALL keyword_release(keyword)
2086 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2087 : description="Print only the upper triangular part of the matrix. ", &
2088 : usage="UPPER_TRIANGULAR {logical}", &
2089 : repeats=.FALSE., &
2090 : default_l_val=.FALSE., &
2091 1474 : lone_keyword_l_val=.TRUE.)
2092 1474 : CALL section_add_keyword(print_key, keyword)
2093 1474 : CALL keyword_release(keyword)
2094 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2095 : description="Whether or not to generate the file in a binary format. ", &
2096 : usage="BINARY {logical}", &
2097 : repeats=.FALSE., &
2098 : default_l_val=.FALSE., &
2099 1474 : lone_keyword_l_val=.TRUE.)
2100 1474 : CALL section_add_keyword(print_key, keyword)
2101 1474 : CALL keyword_release(keyword)
2102 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2103 : description="Print the overlap matrix in real-space instead of k-space.. ", &
2104 : usage="REAL_SPACE {logical}", &
2105 : repeats=.FALSE., &
2106 : default_l_val=.FALSE., &
2107 1474 : lone_keyword_l_val=.TRUE.)
2108 1474 : CALL section_add_keyword(print_key, keyword)
2109 1474 : CALL keyword_release(keyword)
2110 1474 : CALL section_add_subsection(section, print_key)
2111 1474 : CALL section_release(print_key)
2112 :
2113 : ! Core Hamiltonian in CSR format
2114 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
2115 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
2116 1474 : print_level=debug_print_level, filename="")
2117 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2118 : description="Threshold on the absolute value of the elements to be printed out. "// &
2119 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2120 : "if the block contains at least one non-zero element.", &
2121 : usage="THRESHOLD {real}", &
2122 : repeats=.FALSE., &
2123 1474 : default_r_val=0.0_dp)
2124 1474 : CALL section_add_keyword(print_key, keyword)
2125 1474 : CALL keyword_release(keyword)
2126 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2127 : description="Print only the upper triangular part of the matrix. ", &
2128 : usage="UPPER_TRIANGULAR {logical}", &
2129 : repeats=.FALSE., &
2130 : default_l_val=.FALSE., &
2131 1474 : lone_keyword_l_val=.TRUE.)
2132 1474 : CALL section_add_keyword(print_key, keyword)
2133 1474 : CALL keyword_release(keyword)
2134 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2135 : description="Whether or not to generate the file in a binary format. ", &
2136 : usage="BINARY {logical}", &
2137 : repeats=.FALSE., &
2138 : default_l_val=.FALSE., &
2139 1474 : lone_keyword_l_val=.TRUE.)
2140 1474 : CALL section_add_keyword(print_key, keyword)
2141 1474 : CALL keyword_release(keyword)
2142 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2143 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
2144 : usage="REAL_SPACE {logical}", &
2145 : repeats=.FALSE., &
2146 : default_l_val=.FALSE., &
2147 1474 : lone_keyword_l_val=.TRUE.)
2148 1474 : CALL section_add_keyword(print_key, keyword)
2149 1474 : CALL keyword_release(keyword)
2150 1474 : CALL section_add_subsection(section, print_key)
2151 1474 : CALL section_release(print_key)
2152 :
2153 : ! Density Matrix in CSR format
2154 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
2155 : description="Write the density matrix in CSR format into a file.", &
2156 1474 : print_level=debug_print_level, filename="")
2157 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2158 : description="Threshold on the absolute value of the elements to be printed out. "// &
2159 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2160 : "if the block contains at least one non-zero element.", &
2161 : usage="THRESHOLD {real}", &
2162 : repeats=.FALSE., &
2163 1474 : default_r_val=0.0_dp)
2164 1474 : CALL section_add_keyword(print_key, keyword)
2165 1474 : CALL keyword_release(keyword)
2166 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2167 : description="Print only the upper triangular part of the matrix. ", &
2168 : usage="UPPER_TRIANGULAR {logical}", &
2169 : repeats=.FALSE., &
2170 : default_l_val=.FALSE., &
2171 1474 : lone_keyword_l_val=.TRUE.)
2172 1474 : CALL section_add_keyword(print_key, keyword)
2173 1474 : CALL keyword_release(keyword)
2174 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2175 : description="Whether or not to generate the file in a binary format. ", &
2176 : usage="BINARY {logical}", &
2177 : repeats=.FALSE., &
2178 : default_l_val=.FALSE., &
2179 1474 : lone_keyword_l_val=.TRUE.)
2180 1474 : CALL section_add_keyword(print_key, keyword)
2181 1474 : CALL keyword_release(keyword)
2182 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2183 : description="Print the density matrix in real-space instead of k-space.. ", &
2184 : usage="REAL_SPACE {logical}", &
2185 : repeats=.FALSE., &
2186 : default_l_val=.FALSE., &
2187 1474 : lone_keyword_l_val=.TRUE.)
2188 1474 : CALL section_add_keyword(print_key, keyword)
2189 1474 : CALL keyword_release(keyword)
2190 1474 : CALL section_add_subsection(section, print_key)
2191 1474 : CALL section_release(print_key)
2192 :
2193 : ! interaction adjacency matrix
2194 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2195 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2196 : "interaction between atoms (according to overlapping basis functions). The "// &
2197 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2198 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2199 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2200 1474 : print_level=debug_print_level, filename="")
2201 1474 : CALL section_add_subsection(section, print_key)
2202 1474 : CALL section_release(print_key)
2203 :
2204 : ! Xray diffraction
2205 : CALL cp_print_key_section_create( &
2206 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2207 : description="Calculate and print the coherent X-ray "// &
2208 : "diffraction spectrum", &
2209 : print_level=debug_print_level, &
2210 : filename="", &
2211 4422 : citations=[Krack2000, Krack2002])
2212 : CALL keyword_create( &
2213 : keyword, __LOCATION__, &
2214 : name="Q_MAX", &
2215 : variants=["Q_MAXIMUM"], &
2216 : description="Maximum Q value calculated for the spectrum", &
2217 : usage="Q_MAX {real}", &
2218 : repeats=.FALSE., &
2219 : n_var=1, &
2220 : type_of_var=real_t, &
2221 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2222 : unit_str="angstrom^-1"), &
2223 2948 : unit_str="angstrom^-1")
2224 1474 : CALL section_add_keyword(print_key, keyword)
2225 1474 : CALL keyword_release(keyword)
2226 1474 : CALL section_add_subsection(section, print_key)
2227 1474 : CALL section_release(print_key)
2228 :
2229 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2230 : description="Calculate and print the electric field gradients "// &
2231 : "at atomic positions", &
2232 : print_level=debug_print_level, &
2233 1474 : filename="__STD_OUT__")
2234 :
2235 : CALL keyword_create(keyword, __LOCATION__, &
2236 : name="INTERPOLATION", &
2237 : description="Use interpolation method from real space grid", &
2238 : usage="INTERPOLATION {logical}", &
2239 : repeats=.FALSE., &
2240 : n_var=1, &
2241 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2242 1474 : CALL section_add_keyword(print_key, keyword)
2243 1474 : CALL keyword_release(keyword)
2244 :
2245 : CALL keyword_create(keyword, __LOCATION__, &
2246 : name="GSPACE_SMOOTHING", &
2247 : description="Use a G-space smoothing function", &
2248 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2249 : repeats=.FALSE., &
2250 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2251 1474 : type_of_var=real_t)
2252 1474 : CALL section_add_keyword(print_key, keyword)
2253 1474 : CALL keyword_release(keyword)
2254 :
2255 : CALL keyword_create(keyword, __LOCATION__, &
2256 : name="DEBUG", &
2257 : description="Print additional debug output", &
2258 : usage="DEBUG {logical}", &
2259 : repeats=.FALSE., &
2260 : n_var=1, &
2261 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2262 1474 : CALL section_add_keyword(print_key, keyword)
2263 1474 : CALL keyword_release(keyword)
2264 :
2265 1474 : CALL create_gspace_interp_section(subsection)
2266 1474 : CALL section_add_subsection(print_key, subsection)
2267 1474 : CALL section_release(subsection)
2268 :
2269 1474 : CALL section_add_subsection(section, print_key)
2270 1474 : CALL section_release(print_key)
2271 :
2272 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2273 : description="Print the two quantities needed in the basis molopt generation:"// &
2274 : " total energy and condition number of the overlap matrix (S matrix)", &
2275 : print_level=debug_print_level, &
2276 1474 : filename="__STD_OUT__")
2277 1474 : CALL section_add_subsection(section, print_key)
2278 1474 : CALL section_release(print_key)
2279 :
2280 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2281 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2282 : " at atomic positions", &
2283 : print_level=debug_print_level, &
2284 1474 : filename="__STD_OUT__")
2285 :
2286 : CALL keyword_create(keyword, __LOCATION__, &
2287 : name="INTERACTION_RADIUS", &
2288 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2289 : usage="INTERACTION_RADIUS radius {real}", &
2290 : repeats=.FALSE., &
2291 : n_var=1, default_r_val=10._dp, &
2292 1474 : type_of_var=real_t)
2293 1474 : CALL section_add_keyword(print_key, keyword)
2294 1474 : CALL keyword_release(keyword)
2295 :
2296 1474 : CALL section_add_subsection(section, print_key)
2297 1474 : CALL section_release(print_key)
2298 :
2299 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2300 : description="Optimize the exponents of the LRI basis set", &
2301 : print_level=low_print_level, &
2302 1474 : filename="OPTIMIZED_LRI_BASIS")
2303 1474 : CALL section_add_subsection(section, print_key)
2304 1474 : CALL section_release(print_key)
2305 :
2306 : CALL cp_print_key_section_create( &
2307 : print_key, __LOCATION__, name="PLUS_U", &
2308 : description="Controls the printing for the DFT+U methods", &
2309 : print_level=high_print_level, &
2310 : filename="__STD_OUT__", &
2311 : each_iter_names=s2a("QS_SCF"), &
2312 : each_iter_values=[0], &
2313 4422 : citations=[Dudarev1997, Dudarev1998])
2314 1474 : CALL section_add_subsection(section, print_key)
2315 1474 : CALL section_release(print_key)
2316 :
2317 : CALL cp_print_key_section_create( &
2318 : print_key, __LOCATION__, name="CHARGEMOL", &
2319 : description="Write a Gaussian-orbital .wfx file for external Chargemol analysis. "// &
2320 : "For all-electron calculations, the file includes core and valence electrons. "// &
2321 : "OT output requires uniform occupied-orbital occupations within each spin channel. "// &
2322 : "It uses private canonical occupied orbitals and leaves the SCF state unchanged. "// &
2323 : "Only Gamma-point (un)restricted HF and Kohn-Sham wavefunctions are supported.", &
2324 : print_level=debug_print_level + 1, &
2325 : filename="CHARGEMOL", &
2326 1474 : add_last=add_last_numeric)
2327 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2328 : description="Specifies the maximum number of backup copies.", &
2329 : usage="BACKUP_COPIES {int}", &
2330 1474 : default_i_val=1)
2331 1474 : CALL section_add_keyword(print_key, keyword)
2332 1474 : CALL keyword_release(keyword)
2333 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2334 : description="Write information about cell periodicity.", &
2335 : usage="PERIODIC {LOGICAL}", &
2336 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2337 1474 : CALL section_add_keyword(print_key, keyword)
2338 1474 : CALL keyword_release(keyword)
2339 1474 : CALL section_add_subsection(section, print_key)
2340 1474 : CALL section_release(print_key)
2341 :
2342 : CALL cp_print_key_section_create( &
2343 : print_key, __LOCATION__, name="SCCS", &
2344 : description="Controls the printing for the SCCS models", &
2345 : print_level=high_print_level, &
2346 : filename="__STD_OUT__", &
2347 : each_iter_names=s2a("QS_SCF"), &
2348 : each_iter_values=[0], &
2349 5896 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2350 :
2351 1474 : NULLIFY (sub_print_key)
2352 :
2353 : CALL cp_print_key_section_create( &
2354 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2355 : description="Controls the printing of the cube files with "// &
2356 : "the norm of the density gradient |∇ρ| "// &
2357 : "used by the SCCS model.", &
2358 : print_level=debug_print_level, &
2359 : filename="", &
2360 : each_iter_names=s2a("QS_SCF"), &
2361 1474 : each_iter_values=[0])
2362 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2363 : description="The stride (X,Y,Z) used to write the cube file "// &
2364 : "(larger values result in smaller cube files). You can provide 3 "// &
2365 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2366 : n_var=-1, &
2367 : default_i_vals=[2, 2, 2], &
2368 : type_of_var=integer_t, &
2369 1474 : repeats=.FALSE.)
2370 1474 : CALL section_add_keyword(sub_print_key, keyword)
2371 1474 : CALL keyword_release(keyword)
2372 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2373 : description="Append the cube files when they already exist", &
2374 : default_l_val=.FALSE., &
2375 : lone_keyword_l_val=.TRUE., &
2376 1474 : repeats=.FALSE.)
2377 1474 : CALL section_add_keyword(sub_print_key, keyword)
2378 1474 : CALL keyword_release(keyword)
2379 1474 : CALL section_add_subsection(print_key, sub_print_key)
2380 1474 : CALL section_release(sub_print_key)
2381 :
2382 : CALL cp_print_key_section_create( &
2383 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2384 : description="Controls the printing of the cube files with "// &
2385 : "the dielectric function used by the SCCS model. "// &
2386 : "This function determines the cavity formed by a solute in "// &
2387 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2388 : print_level=debug_print_level, &
2389 : filename="", &
2390 : each_iter_names=s2a("QS_SCF"), &
2391 : each_iter_values=[0], &
2392 5896 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2393 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2394 : description="The stride (X,Y,Z) used to write the cube file "// &
2395 : "(larger values result in smaller cube files). You can provide 3 "// &
2396 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2397 : n_var=-1, &
2398 : default_i_vals=[2, 2, 2], &
2399 : type_of_var=integer_t, &
2400 1474 : repeats=.FALSE.)
2401 1474 : CALL section_add_keyword(sub_print_key, keyword)
2402 1474 : CALL keyword_release(keyword)
2403 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2404 : description="Append the cube files when they already exist", &
2405 : default_l_val=.FALSE., &
2406 : lone_keyword_l_val=.TRUE., &
2407 1474 : repeats=.FALSE.)
2408 1474 : CALL section_add_keyword(sub_print_key, keyword)
2409 1474 : CALL keyword_release(keyword)
2410 1474 : CALL section_add_subsection(print_key, sub_print_key)
2411 1474 : CALL section_release(sub_print_key)
2412 :
2413 : CALL cp_print_key_section_create( &
2414 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2415 : description="Controls the printing of the cube files with the "// &
2416 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2417 : print_level=debug_print_level, &
2418 : filename="", &
2419 : each_iter_names=s2a("QS_SCF"), &
2420 : each_iter_values=[0], &
2421 5896 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2422 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2423 : description="The stride (X,Y,Z) used to write the cube file "// &
2424 : "(larger values result in smaller cube files). You can provide 3 "// &
2425 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2426 : n_var=-1, &
2427 : default_i_vals=[2, 2, 2], &
2428 : type_of_var=integer_t, &
2429 1474 : repeats=.FALSE.)
2430 1474 : CALL section_add_keyword(sub_print_key, keyword)
2431 1474 : CALL keyword_release(keyword)
2432 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2433 : description="Append the cube files when they already exist", &
2434 : default_l_val=.FALSE., &
2435 : lone_keyword_l_val=.TRUE., &
2436 1474 : repeats=.FALSE.)
2437 1474 : CALL section_add_keyword(sub_print_key, keyword)
2438 1474 : CALL keyword_release(keyword)
2439 1474 : CALL section_add_subsection(print_key, sub_print_key)
2440 1474 : CALL section_release(sub_print_key)
2441 :
2442 : CALL cp_print_key_section_create( &
2443 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2444 : description="Controls the printing of the cube files with the "// &
2445 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2446 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2447 : print_level=debug_print_level, &
2448 : filename="", &
2449 : each_iter_names=s2a("QS_SCF"), &
2450 : each_iter_values=[0], &
2451 5896 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2452 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2453 : description="The stride (X,Y,Z) used to write the cube file "// &
2454 : "(larger values result in smaller cube files). You can provide 3 "// &
2455 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2456 : n_var=-1, &
2457 : default_i_vals=[2, 2, 2], &
2458 : type_of_var=integer_t, &
2459 1474 : repeats=.FALSE.)
2460 1474 : CALL section_add_keyword(sub_print_key, keyword)
2461 1474 : CALL keyword_release(keyword)
2462 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2463 : description="Append the cube files when they already exist", &
2464 : default_l_val=.FALSE., &
2465 : lone_keyword_l_val=.TRUE., &
2466 1474 : repeats=.FALSE.)
2467 1474 : CALL section_add_keyword(sub_print_key, keyword)
2468 1474 : CALL keyword_release(keyword)
2469 1474 : CALL section_add_subsection(print_key, sub_print_key)
2470 1474 : CALL section_release(sub_print_key)
2471 :
2472 : CALL cp_print_key_section_create( &
2473 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2474 : description="Controls the printing of the cube files with the "// &
2475 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2476 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2477 : print_level=debug_print_level, &
2478 : filename="", &
2479 : each_iter_names=s2a("QS_SCF"), &
2480 : each_iter_values=[0], &
2481 5896 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2482 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2483 : description="The stride (X,Y,Z) used to write the cube file "// &
2484 : "(larger values result in smaller cube files). You can provide 3 "// &
2485 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2486 : n_var=-1, &
2487 : default_i_vals=[2, 2, 2], &
2488 : type_of_var=integer_t, &
2489 1474 : repeats=.FALSE.)
2490 1474 : CALL section_add_keyword(sub_print_key, keyword)
2491 1474 : CALL keyword_release(keyword)
2492 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2493 : description="Append the cube files when they already exist", &
2494 : default_l_val=.FALSE., &
2495 : lone_keyword_l_val=.TRUE., &
2496 1474 : repeats=.FALSE.)
2497 1474 : CALL section_add_keyword(sub_print_key, keyword)
2498 1474 : CALL keyword_release(keyword)
2499 1474 : CALL section_add_subsection(print_key, sub_print_key)
2500 1474 : CALL section_release(sub_print_key)
2501 :
2502 1474 : CALL section_add_subsection(section, print_key)
2503 1474 : CALL section_release(print_key)
2504 :
2505 1474 : END SUBROUTINE create_print_dft_section
2506 :
2507 : ! **************************************************************************************************
2508 : !> \brief ...
2509 : !> \param section ...
2510 : !> \author JGH
2511 : ! **************************************************************************************************
2512 1474 : SUBROUTINE create_bandstructure_section(section)
2513 : TYPE(section_type), POINTER :: section
2514 :
2515 : TYPE(keyword_type), POINTER :: keyword
2516 : TYPE(section_type), POINTER :: subsection
2517 :
2518 1474 : CPASSERT(.NOT. ASSOCIATED(section))
2519 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2520 : description="Specifies the k-points used in band structure calculation.", &
2521 1474 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2522 :
2523 1474 : NULLIFY (keyword)
2524 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2525 : description="File name used for band structure", &
2526 : usage="FILE_NAME <filename>", default_c_val="", &
2527 1474 : type_of_var=char_t, n_var=1)
2528 1474 : CALL section_add_keyword(section, keyword)
2529 1474 : CALL keyword_release(keyword)
2530 :
2531 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2532 : variants=["ADDED_BANDS"], &
2533 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2534 2948 : default_i_val=0)
2535 1474 : CALL section_add_keyword(section, keyword)
2536 1474 : CALL keyword_release(keyword)
2537 :
2538 1474 : NULLIFY (subsection)
2539 1474 : CALL create_kpoint_set_section(subsection)
2540 1474 : CALL section_add_subsection(section, subsection)
2541 1474 : CALL section_release(subsection)
2542 :
2543 1474 : END SUBROUTINE create_bandstructure_section
2544 :
2545 4422 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2546 : TYPE(section_type), POINTER :: print_key
2547 :
2548 : TYPE(keyword_type), POINTER :: keyword
2549 4422 : NULLIFY (keyword)
2550 :
2551 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2552 : description="Filename extension for openPMD files, including the dot and "// &
2553 : "(for optionally activating file encoding) a file expansion pattern.", &
2554 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2555 4422 : type_of_var=char_t)
2556 4422 : CALL section_add_keyword(print_key, keyword)
2557 4422 : CALL keyword_release(keyword)
2558 :
2559 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2560 : description="Inline runtime config for openPMD output. Note that inline "// &
2561 : "specifications are subject to restrictions imposed by the input "// &
2562 : "file format, making this option useful only for very simple use cases. "// &
2563 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2564 4422 : default_c_val="{}", type_of_var=char_t)
2565 4422 : CALL section_add_keyword(print_key, keyword)
2566 4422 : CALL keyword_release(keyword)
2567 :
2568 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2569 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2570 4422 : type_of_var=char_t)
2571 4422 : CALL section_add_keyword(print_key, keyword)
2572 4422 : CALL keyword_release(keyword)
2573 :
2574 4422 : END SUBROUTINE add_generic_openpmd_arguments
2575 :
2576 : ! **************************************************************************************************
2577 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2578 : !> \param print_key ...
2579 : ! **************************************************************************************************
2580 2948 : SUBROUTINE create_mo_section( &
2581 : print_key, section_name, description, stride_default, stride_usage, &
2582 : print_level, do_write_keyname)
2583 :
2584 : TYPE(section_type), POINTER :: print_key
2585 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2586 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2587 : INTEGER, INTENT(IN) :: print_level
2588 :
2589 : TYPE(keyword_type), POINTER :: keyword
2590 :
2591 2948 : NULLIFY (keyword)
2592 :
2593 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2594 : description="Controls the printing of the molecular orbitals (MOs) as " &
2595 : //TRIM(ADJUSTL(description))// &
2596 : " files."// &
2597 : " It can be used during a Real Time calculation to print the MOs."// &
2598 : " In this case, the density corresponding to the time dependent MO is printed"// &
2599 : " instead of the wave-function.", &
2600 2948 : print_level=print_level, filename="")
2601 :
2602 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2603 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2604 : "(larger values result in smaller "// &
2605 : TRIM(ADJUSTL(description))// &
2606 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2607 : " 1 number valid for all components.", &
2608 2948 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2609 2948 : CALL section_add_keyword(print_key, keyword)
2610 2948 : CALL keyword_release(keyword)
2611 :
2612 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2613 : description="If the MO " &
2614 : //TRIM(ADJUSTL(description)) &
2615 : //" file should be written. If false, the eigenvalues are still computed."// &
2616 : " Can also be useful in combination with STM calculations", &
2617 2948 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2618 2948 : CALL section_add_keyword(print_key, keyword)
2619 2948 : CALL keyword_release(keyword)
2620 :
2621 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2622 : description="If the printkey is activated controls the number of lumos"// &
2623 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2624 2948 : default_i_val=0)
2625 2948 : CALL section_add_keyword(print_key, keyword)
2626 2948 : CALL keyword_release(keyword)
2627 :
2628 : CALL keyword_create( &
2629 : keyword, __LOCATION__, name="nhomo", &
2630 : description="If the printkey is activated controls the number of homos that dumped as "// &
2631 : TRIM(ADJUSTL(description))// &
2632 : " (-1=all),"// &
2633 : " eigenvalues are always all dumped", &
2634 2948 : default_i_val=1)
2635 2948 : CALL section_add_keyword(print_key, keyword)
2636 2948 : CALL keyword_release(keyword)
2637 :
2638 : CALL keyword_create( &
2639 : keyword, __LOCATION__, name="homo_list", &
2640 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2641 : " eigenvalues are always all dumped. It overrides nhomo.", &
2642 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2643 2948 : n_var=-1, repeats=.TRUE.)
2644 2948 : CALL section_add_keyword(print_key, keyword)
2645 2948 : CALL keyword_release(keyword)
2646 :
2647 2948 : END SUBROUTINE create_mo_section
2648 :
2649 2948 : SUBROUTINE create_e_density_section( &
2650 : print_key, section_name, description, stride_default, &
2651 : stride_usage, print_level)
2652 :
2653 : TYPE(section_type), POINTER :: print_key
2654 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2655 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2656 : INTEGER, INTENT(IN) :: print_level
2657 :
2658 : TYPE(keyword_type), POINTER :: keyword
2659 :
2660 2948 : NULLIFY (keyword)
2661 :
2662 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2663 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2664 : "the electronic density and, for LSD calculations, the spin density.", &
2665 2948 : print_level=print_level, filename="")
2666 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2667 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2668 : "(larger values result in smaller "// &
2669 : TRIM(ADJUSTL(description))// &
2670 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2671 : " 1 number valid for all components.", &
2672 2948 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2673 2948 : CALL section_add_keyword(print_key, keyword)
2674 2948 : CALL keyword_release(keyword)
2675 :
2676 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2677 : description="Which parts of the density to include. In GAPW the electronic density "// &
2678 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2679 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2680 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2681 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2682 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2683 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2684 : "only contain the valence electron density. In all-electron GAPW, hard+soft contains "// &
2685 : "all electrons. The soft part is not a valence-only density and need not integrate "// &
2686 : "to the chemical valence electron count. Use CHARGEMOL for a Gaussian-orbital export "// &
2687 : "that avoids representing core peaks on a regular grid.", &
2688 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2689 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2690 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2691 : "Print (hard+soft) density. Only has an effect "// &
2692 : "if PAW atoms are present. NOTE: The total "// &
2693 : "in real space might exhibit unphysical features "// &
2694 : "like spikes due to the finite and thus "// &
2695 : "truncated g vector", &
2696 : "Print only the soft density"), &
2697 : enum_i_vals=[e_dens_total_hard_approx, &
2698 : e_dens_total_density, &
2699 : e_dens_soft_density], &
2700 2948 : default_i_val=e_dens_total_hard_approx)
2701 2948 : CALL section_add_keyword(print_key, keyword)
2702 2948 : CALL keyword_release(keyword)
2703 :
2704 2948 : END SUBROUTINE create_e_density_section
2705 :
2706 : ! **************************************************************************************************
2707 : !> \brief Helper to create ELF print sections (cube or openPMD)
2708 : !> \param print_key section handle (output)
2709 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2710 : !> \param description Either "cube" or "openPMD", for the descriptions.
2711 : !> \param stride_default default stride values
2712 : !> \param stride_usage usage string for stride
2713 : !> \param print_level print level
2714 : !> \param filename output filename (empty string for default)
2715 2948 : SUBROUTINE create_elf_print_section( &
2716 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2717 :
2718 : TYPE(section_type), POINTER :: print_key
2719 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2720 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2721 : INTEGER, INTENT(IN) :: print_level
2722 : TYPE(keyword_type), POINTER :: keyword
2723 :
2724 2948 : NULLIFY (keyword)
2725 :
2726 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2727 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2728 : " files with the electron localization function (ELF). "// &
2729 : "Note that the value of ELF is defined between 0 and 1: "// &
2730 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2731 2948 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2732 :
2733 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2734 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2735 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2736 2948 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2737 2948 : CALL section_add_keyword(print_key, keyword)
2738 2948 : CALL keyword_release(keyword)
2739 :
2740 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2741 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2742 2948 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2743 2948 : CALL section_add_keyword(print_key, keyword)
2744 2948 : CALL keyword_release(keyword)
2745 2948 : END SUBROUTINE create_elf_print_section
2746 :
2747 : ! **************************************************************************************************
2748 : !> \brief Add projected-DOS related keywords to a DOS or XAS PDOS print section.
2749 : !> \param print_key print key section to add keywords to
2750 : !> \param xas_mode if true, add keywords for the XAS-specific standalone PDOS section
2751 : ! **************************************************************************************************
2752 5877 : SUBROUTINE add_dos_keywords(print_key, xas_mode)
2753 :
2754 : TYPE(section_type), POINTER :: print_key
2755 : LOGICAL, INTENT(IN) :: xas_mode
2756 :
2757 : TYPE(keyword_type), POINTER :: keyword
2758 : TYPE(section_type), POINTER :: broaden_subsection, pdos_section, subsection
2759 :
2760 5877 : NULLIFY (broaden_subsection, pdos_section, subsection)
2761 5877 : NULLIFY (keyword)
2762 :
2763 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2764 : description="Append the DOS/PDOS obtained at different iterations to the output file. "// &
2765 : "By default the file is overwritten", &
2766 5877 : usage="APPEND", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2767 5877 : CALL section_add_keyword(print_key, keyword)
2768 5877 : CALL keyword_release(keyword)
2769 :
2770 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2771 : description="Specify the number of digits used to print DOS/PDOS values.", &
2772 5877 : default_i_val=6)
2773 5877 : CALL section_add_keyword(print_key, keyword)
2774 5877 : CALL keyword_release(keyword)
2775 :
2776 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2777 : description="Energy spacing of the DOS/PDOS output grid.", &
2778 5877 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2779 5877 : CALL section_add_keyword(print_key, keyword)
2780 5877 : CALL keyword_release(keyword)
2781 :
2782 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
2783 : description="Number of unoccupied orbitals to include in the DOS/PDOS (-1=all). "// &
2784 : "For OT calculations, the requested virtual orbitals are generated after SCF using the "// &
2785 : "OT eigensolver. For diagonalization calculations, SCF%ADDED_MOS is increased if needed "// &
2786 : "to make the requested unoccupied orbitals available.", &
2787 5877 : usage="NLUMO integer", default_i_val=0)
2788 5877 : CALL section_add_keyword(print_key, keyword)
2789 5877 : CALL keyword_release(keyword)
2790 :
2791 5877 : IF (.NOT. xas_mode) THEN
2792 : CALL section_create(pdos_section, __LOCATION__, name="PDOS", &
2793 : description="Controls the printing of kind-resolved projected DOS.", &
2794 1474 : n_keywords=1, n_subsections=0)
2795 : ELSE
2796 4403 : pdos_section => print_key
2797 : END IF
2798 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2799 : description="Print out PDOS distinguishing all angular momentum components.", &
2800 5877 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2801 5877 : CALL section_add_keyword(pdos_section, keyword)
2802 5877 : CALL keyword_release(keyword)
2803 5877 : IF (.NOT. xas_mode) THEN
2804 1474 : CALL section_add_subsection(print_key, pdos_section)
2805 1474 : CALL section_release(pdos_section)
2806 : END IF
2807 :
2808 : CALL section_create(subsection, __LOCATION__, name="CURVE", &
2809 : description="Controls the printing of broadened DOS/PDOS curves.", &
2810 5877 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2811 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_UNIT", &
2812 : description="Energy unit used for the printed DOS/PDOS energy axis. "// &
2813 : "Intensities are converted consistently to the selected energy unit.", &
2814 : usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
2815 : enum_c_vals=s2a("HARTREE", "EV"), &
2816 : enum_i_vals=[1, 2], &
2817 : enum_desc=s2a("Print energies in Hartree (a.u.).", &
2818 : "Print energies in electronvolt."), &
2819 5877 : default_i_val=1)
2820 5877 : CALL section_add_keyword(subsection, keyword)
2821 5877 : CALL keyword_release(keyword)
2822 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_ZERO", &
2823 : description="Reference energy used for the printed DOS/PDOS energy axis. "// &
2824 : "With AUTO, the Fermi energy is used if smearing is enabled or fractional "// &
2825 : "occupations are found; otherwise the highest occupied crystal orbital is used.", &
2826 : usage="ENERGY_ZERO AUTO", type_of_var=enum_t, &
2827 : enum_c_vals=s2a("AUTO", "ABSOLUTE", "FERMI", "HOCO"), &
2828 : enum_i_vals=[1, 2, 3, 4], &
2829 : enum_desc=s2a("Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.", &
2830 : "Print absolute orbital energies.", &
2831 : "Shift orbital energies by the Fermi energy.", &
2832 : "Shift orbital energies by the highest occupied crystal orbital."), &
2833 5877 : default_i_val=1)
2834 5877 : CALL section_add_keyword(subsection, keyword)
2835 5877 : CALL keyword_release(keyword)
2836 :
2837 : CALL section_create(broaden_subsection, __LOCATION__, name="BROADEN", &
2838 : description="Controls the line shape used for broadened DOS/PDOS curves.", &
2839 5877 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2840 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
2841 : description="Type of broadening function used to produce the DOS/PDOS curve.", &
2842 : usage="TYPE GAUSSIAN", type_of_var=enum_t, &
2843 : enum_c_vals=s2a("GAUSSIAN", "LORENTZIAN", "PSEUDO_VOIGT"), &
2844 : enum_i_vals=[1, 2, 3], &
2845 : enum_desc=s2a("Use a Gaussian broadening function.", &
2846 : "Use a Lorentzian broadening function.", &
2847 : "Use a pseudo-Voigt mixture of Lorentzian and Gaussian functions."), &
2848 5877 : default_i_val=1)
2849 5877 : CALL section_add_keyword(broaden_subsection, keyword)
2850 5877 : CALL keyword_release(keyword)
2851 : CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
2852 : description="Full width at half maximum (FWHM) of the DOS/PDOS broadening function.", &
2853 : usage="WIDTH [eV] 0.1", type_of_var=real_t, &
2854 5877 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), unit_str="eV")
2855 5877 : CALL section_add_keyword(broaden_subsection, keyword)
2856 5877 : CALL keyword_release(keyword)
2857 : CALL keyword_create(keyword, __LOCATION__, name="VOIGT_MIXING", &
2858 : description="Lorentzian fraction of the pseudo-Voigt broadening function.", &
2859 5877 : usage="VOIGT_MIXING 0.5", type_of_var=real_t, default_r_val=0.5_dp)
2860 5877 : CALL section_add_keyword(broaden_subsection, keyword)
2861 5877 : CALL keyword_release(keyword)
2862 5877 : CALL section_add_subsection(subsection, broaden_subsection)
2863 5877 : CALL section_release(broaden_subsection)
2864 5877 : CALL section_add_subsection(print_key, subsection)
2865 5877 : CALL section_release(subsection)
2866 :
2867 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2868 : variants=["OUT_EACH_MO"], &
2869 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2870 11754 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2871 5877 : CALL section_add_keyword(print_key, keyword)
2872 5877 : CALL keyword_release(keyword)
2873 :
2874 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2875 : description="Controls the printing of local PDOS, projected on subsets"// &
2876 : " of atoms given through lists", &
2877 5877 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2878 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2879 : description="Print out PDOS distinguishing all angular momentum components.", &
2880 5877 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2881 5877 : CALL section_add_keyword(subsection, keyword)
2882 5877 : CALL keyword_release(keyword)
2883 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2884 : description="Specifies a list of indexes of atoms where to project the DOS", &
2885 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2886 5877 : n_var=-1, repeats=.TRUE.)
2887 5877 : CALL section_add_keyword(subsection, keyword)
2888 5877 : CALL keyword_release(keyword)
2889 5877 : CALL section_add_subsection(print_key, subsection)
2890 5877 : CALL section_release(subsection)
2891 :
2892 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2893 : description="Controls the printing of local PDOS, projected on 3D volume in real space, "// &
2894 : "the volume is defined in terms of position with respect to atoms in the lists", &
2895 5877 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2896 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2897 : description="Specifies a list of indexes of atoms used to define the real space volume", &
2898 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2899 5877 : n_var=-1, repeats=.TRUE.)
2900 5877 : CALL section_add_keyword(subsection, keyword)
2901 5877 : CALL keyword_release(keyword)
2902 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2903 : description="range of positions in Cartesian direction x: all grid points within "// &
2904 : "this range from at least one atom of the list are considered", &
2905 5877 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2906 5877 : CALL section_add_keyword(subsection, keyword)
2907 5877 : CALL keyword_release(keyword)
2908 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2909 : description="range of positions in Cartesian direction y: all grid points within "// &
2910 : "this range from at least one atom of the list are considered", &
2911 5877 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2912 5877 : CALL section_add_keyword(subsection, keyword)
2913 5877 : CALL keyword_release(keyword)
2914 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2915 : description="range of positions in Cartesian direction z: all grid points within "// &
2916 : "this range from at least one atom of the list are considered", &
2917 5877 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2918 5877 : CALL section_add_keyword(subsection, keyword)
2919 5877 : CALL keyword_release(keyword)
2920 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2921 : description="Only project states with the energy values in the given interval. "// &
2922 : "Default is all states.", &
2923 5877 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2924 5877 : CALL section_add_keyword(subsection, keyword)
2925 5877 : CALL keyword_release(keyword)
2926 5877 : CALL section_add_subsection(print_key, subsection)
2927 5877 : CALL section_release(subsection)
2928 :
2929 5877 : END SUBROUTINE add_dos_keywords
2930 :
2931 : ! **************************************************************************************************
2932 : !> \brief Create WANNIER90 print section.
2933 : !> \param print_key print key section to create
2934 : ! **************************************************************************************************
2935 1474 : SUBROUTINE create_wannier_section(print_key)
2936 :
2937 : TYPE(section_type), POINTER :: print_key
2938 :
2939 : TYPE(keyword_type), POINTER :: keyword
2940 :
2941 1474 : NULLIFY (keyword)
2942 :
2943 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2944 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2945 1474 : print_level=debug_print_level, common_iter_levels=1, filename="")
2946 :
2947 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2948 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2949 : usage="SEED_NAME filename", default_c_val="wannier90", &
2950 1474 : n_var=1, type_of_var=char_t)
2951 1474 : CALL section_add_keyword(print_key, keyword)
2952 1474 : CALL keyword_release(keyword)
2953 :
2954 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CHANNEL", &
2955 : description="Collinear spin channel to export or localize. "// &
2956 : "Spin-polarized calculations use separate SEED_NAME_up and SEED_NAME_down files. "// &
2957 : "BOTH runs the channels independently with their respective MO band counts. "// &
2958 : "The numeric values 1 and 2 remain aliases for ALPHA and BETA. "// &
2959 : "With SOC, use the restricted channel ALPHA (1).", &
2960 : usage="SPIN_CHANNEL BOTH", default_i_val=0, n_var=1, type_of_var=enum_t, &
2961 1474 : enum_c_vals=s2a("BOTH", "ALPHA", "BETA", "1", "2"), enum_i_vals=[0, 1, 2, 1, 2])
2962 1474 : CALL section_add_keyword(print_key, keyword)
2963 1474 : CALL keyword_release(keyword)
2964 :
2965 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2966 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2967 1474 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2968 1474 : CALL section_add_keyword(print_key, keyword)
2969 1474 : CALL keyword_release(keyword)
2970 :
2971 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SOURCE", &
2972 : description="Select the k-point source for the Wannier90 export. MP_GRID keeps "// &
2973 : "the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses "// &
2974 : "the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or "// &
2975 : "explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry "// &
2976 : "reduction, the corresponding unreduced mesh is used for Wannier90 because "// &
2977 : "Wannier90 requires a complete mesh. NNKP reads explicit k-points and directed "// &
2978 : "overlap connections from NNKP_FILE, without a regular-mesh requirement. "// &
2979 : "WILSON generates and refines a surface of closed loops at the SCF potential. "// &
2980 : "TRIM generates four or eight time-reversal-invariant points for native parity analysis.", &
2981 : usage="KPOINTS_SOURCE MP_GRID", type_of_var=enum_t, &
2982 : enum_c_vals=s2a("MP_GRID", "SCF", "NNKP", "WILSON", "TRIM"), &
2983 : enum_i_vals=[0, 1, 2, 3, 4], &
2984 : enum_desc=s2a("Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.", &
2985 : "Use the full k-point mesh from DFT%KPOINTS.", &
2986 : "Read explicit k-points and connections from NNKP_FILE.", &
2987 : "Generate a family of closed Wilson loops.", &
2988 : "Generate TRIM and enable native inversion-parity analysis."), &
2989 1474 : default_i_val=0)
2990 1474 : CALL section_add_keyword(print_key, keyword)
2991 1474 : CALL keyword_release(keyword)
2992 :
2993 : CALL keyword_create(keyword, __LOCATION__, name="NNKP_FILE", &
2994 : description="Wannier90 nnkp file for KPOINTS_SOURCE NNKP. Required literal block names: "// &
2995 : "real_lattice (Angstrom), recip_lattice (2*pi/Angstrom), kpoints (fractional), "// &
2996 : "and nnkpts (nearest-neighbour point indices and reciprocal lattice shifts). Nonzero exclusions "// &
2997 : "in the file are unsupported; use EXCLUDE_BANDS in CP2K instead.", &
2998 : usage="NNKP_FILE loop.nnkp", default_c_val="wannier90.nnkp", &
2999 1474 : n_var=1, type_of_var=char_t)
3000 1474 : CALL section_add_keyword(print_key, keyword)
3001 1474 : CALL keyword_release(keyword)
3002 :
3003 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_LOOP", &
3004 : description="Compute native SVD-unitarized Wilson loops for NNKP connections. "// &
3005 : "Requires one directed neighbour per point and contiguous, closed loops. "// &
3006 : "Automatically enabled by KPOINTS_SOURCE WILSON.", default_l_val=.FALSE., &
3007 2948 : citations=[Gresch2017])
3008 1474 : CALL section_add_keyword(print_key, keyword)
3009 1474 : CALL keyword_release(keyword)
3010 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_MESH", &
3011 : description="Points per closed loop and number of transverse loops. "// &
3012 : "Only for KPOINTS_SOURCE WILSON; loops include both transverse endpoints.", &
3013 1474 : n_var=2, default_i_vals=[16, 9], type_of_var=integer_t)
3014 1474 : CALL section_add_keyword(print_key, keyword)
3015 1474 : CALL keyword_release(keyword)
3016 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_ORIGIN", &
3017 : description="Origin of Wilson surface in fractional reciprocal coordinates.", &
3018 1474 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t)
3019 1474 : CALL section_add_keyword(print_key, keyword)
3020 1474 : CALL keyword_release(keyword)
3021 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_DIRECTION", &
3022 : description="Integer reciprocal vector along each closed Wilson loop.", &
3023 1474 : n_var=3, default_i_vals=[1, 0, 0], type_of_var=integer_t)
3024 1474 : CALL section_add_keyword(print_key, keyword)
3025 1474 : CALL keyword_release(keyword)
3026 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_TRANSVERSE", &
3027 : description="Fractional reciprocal vector spanning the transverse surface. "// &
3028 : "For Z2 choose a time-reversal half-plane, e.g. 0 0.5 0.", &
3029 1474 : n_var=3, default_r_vals=[0.0_dp, 0.5_dp, 0.0_dp], type_of_var=real_t)
3030 1474 : CALL section_add_keyword(print_key, keyword)
3031 1474 : CALL keyword_release(keyword)
3032 : CALL keyword_create(keyword, __LOCATION__, name="Z2", &
3033 : description="Compute native largest-gap crossing parity on a WILSON half-surface. "// &
3034 : "Requires SOC, a nonmagnetic time-reversal-invariant Hamiltonian, an isolated "// &
3035 : "occupied subspace, and converged Wilson spectra. TIME_REVERSAL must be set.", &
3036 4422 : default_l_val=.FALSE., citations=[Soluyanov2011, Gresch2017])
3037 1474 : CALL section_add_keyword(print_key, keyword)
3038 1474 : CALL keyword_release(keyword)
3039 : CALL keyword_create(keyword, __LOCATION__, name="CHERN", &
3040 : description="Compute the native first Chern number from determinant Wilson winding. "// &
3041 : "Requires KPOINTS_SOURCE WILSON and a closed full surface with integer transverse "// &
3042 : "winding, e.g. WILSON_TRANSVERSE 0 1 0. Not compatible with Z2 half-surfaces. "// &
3043 : "The selected bands must be isolated; SOC and time reversal are not required.", &
3044 2948 : default_l_val=.FALSE., citations=[Gresch2017])
3045 1474 : CALL section_add_keyword(print_key, keyword)
3046 1474 : CALL keyword_release(keyword)
3047 : CALL keyword_create(keyword, __LOCATION__, name="PARITY", &
3048 : description="Compute native even/odd inversion irreps at explicit TRIM. Uses the Gaussian "// &
3049 : "AO metric, orbital parities, atom permutations and Bloch lattice phases. Validates the "// &
3050 : "selected representation and its energy commutator. No Z2Pack or Wannier fit is needed.", &
3051 1474 : default_l_val=.FALSE.)
3052 1474 : CALL section_add_keyword(print_key, keyword)
3053 1474 : CALL keyword_release(keyword)
3054 : CALL keyword_create(keyword, __LOCATION__, name="INVERSION_TQC", &
3055 : description="Enable PARITY and classify the inversion-subgroup symmetry signature of "// &
3056 : "the occupied spinor bands. Requires SOC and TIME_REVERSAL and all four/eight TRIM. "// &
3057 : "Reports Fu-Kane indices, 3D Z4, and an exact signed/nonnegative atomic EBR-signature test. "// &
3058 : "Not a full-space-group TQC classifier or a certificate of a bulk gap/trivial topology.", &
3059 1474 : default_l_val=.FALSE.)
3060 1474 : CALL section_add_keyword(print_key, keyword)
3061 1474 : CALL keyword_release(keyword)
3062 : CALL keyword_create(keyword, __LOCATION__, name="TQC_DIMENSION", &
3063 : description="Dimension of the inversion analysis: 2 uses the four kz=0 TRIM; "// &
3064 : "3 uses all eight TRIM of the supplied reciprocal cell. All cell directions must be periodic.", &
3065 1474 : default_i_val=3)
3066 1474 : CALL section_add_keyword(print_key, keyword)
3067 1474 : CALL keyword_release(keyword)
3068 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_ORIGIN", &
3069 : description="Inversion center in fractional direct-cell coordinates. The operation is "// &
3070 : "r -> 2*center-r. Atomic kinds, basis and the selected Hamiltonian subspace must be invariant.", &
3071 1474 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t)
3072 1474 : CALL section_add_keyword(print_key, keyword)
3073 1474 : CALL keyword_release(keyword)
3074 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_TOLERANCE", &
3075 : description="Tolerance for parity metric, subspace and character checks. Also used "// &
3076 : "as the inversion geometry tolerance in Bohr. Tighten with numerical convergence.", &
3077 1474 : default_r_val=1.e-6_dp)
3078 1474 : CALL section_add_keyword(print_key, keyword)
3079 1474 : CALL keyword_release(keyword)
3080 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_ENERGY_TOL", &
3081 : description="Maximum projected symmetry/eigenvalue commutator in Hartree.", &
3082 1474 : default_r_val=1.e-6_dp)
3083 1474 : CALL section_add_keyword(print_key, keyword)
3084 1474 : CALL keyword_release(keyword)
3085 : CALL keyword_create(keyword, __LOCATION__, name="REQUIRE_GLOBAL_GAP", &
3086 : description="Require a positive sampled indirect gap above the lowest selected bands. "// &
3087 : "Unlike the direct subspace gap this tests a common energy interval over all sampled "// &
3088 : "points. A finite sampling does not prove a bulk gap. No per-point Fermi shifts are applied.", &
3089 1474 : default_l_val=.FALSE.)
3090 1474 : CALL section_add_keyword(print_key, keyword)
3091 1474 : CALL keyword_release(keyword)
3092 : CALL keyword_create(keyword, __LOCATION__, name="STATE_EXPORT", &
3093 : description="Export selected complex AO states, all eigenvalues and full contracted "// &
3094 : "Gaussian basis to SEED_NAME.topology for cross-geometry/phason overlaps. "// &
3095 : "Requires NNKP, WILSON or TRIM, uses atomic units, and can generate large files. "// &
3096 : "Spinor coefficients include second-variational SOC when enabled. "// &
3097 1474 : "No Wannier fit or Fermi-energy alignment is performed.", default_l_val=.FALSE.)
3098 1474 : CALL section_add_keyword(print_key, keyword)
3099 1474 : CALL keyword_release(keyword)
3100 : CALL keyword_create(keyword, __LOCATION__, name="TIME_REVERSAL", &
3101 : description="User confirmation that the Hamiltonian is time-reversal invariant. "// &
3102 : "Boundary Kramers degeneracy is additionally checked; it is not a proof of TR symmetry.", &
3103 1474 : default_l_val=.FALSE.)
3104 1474 : CALL section_add_keyword(print_key, keyword)
3105 1474 : CALL keyword_release(keyword)
3106 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
3107 : description="Second-variational pseudopotential SOC for explicit-loop exports. "// &
3108 : "Requires a restricted SCF and SOC-capable pseudopotentials. ADDED_MOS controls "// &
3109 : "the scalar basis; EXCLUDE_BANDS then refers to spinor bands. Converge ADDED_MOS.", &
3110 1474 : default_l_val=.FALSE.)
3111 1474 : CALL section_add_keyword(print_key, keyword)
3112 1474 : CALL keyword_release(keyword)
3113 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_MAX_REFINEMENT", &
3114 : description="Maximum joint doublings of loop and transverse resolution; at least "// &
3115 1474 : "one doubling is required for generated WILSON surfaces.", default_i_val=3)
3116 1474 : CALL section_add_keyword(print_key, keyword)
3117 1474 : CALL keyword_release(keyword)
3118 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_TOL", &
3119 : description="Tolerance of Wilson centres between successive meshes (reduced units).", &
3120 1474 : default_r_val=1.e-3_dp)
3121 1474 : CALL section_add_keyword(print_key, keyword)
3122 1474 : CALL keyword_release(keyword)
3123 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_GAP_TOL", &
3124 : description="Minimum sampled separation from excluded bands in Hartree.", &
3125 1474 : default_r_val=1.e-7_dp)
3126 1474 : CALL section_add_keyword(print_key, keyword)
3127 1474 : CALL keyword_release(keyword)
3128 :
3129 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
3130 : description="Try to reuse the SCF k-point MO coefficients when KPOINTS_SOURCE SCF "// &
3131 : "is active. CP2K can directly reuse full SCF meshes, time-reversal partners, "// &
3132 : "non-degenerate atom/AO symmetry images, and atom/AO symmetry images whose "// &
3133 : "degenerate band subspaces are fully contained in the exported Wannier90 band "// &
3134 : "window. If the Wannier90 band window cuts through a degenerate subspace, CP2K "// &
3135 : "falls back to the historical full-mesh diagonalization.", &
3136 1474 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
3137 1474 : CALL section_add_keyword(print_key, keyword)
3138 1474 : CALL keyword_release(keyword)
3139 :
3140 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE_REUSE_SCF_MOS", &
3141 : description="When KPOINTS_SOURCE SCF and REUSE_SCF_MOS are active, first build a "// &
3142 : "full-mesh diagonalization reference and validate the reconstructed SCF MO "// &
3143 : "subspaces against it before writing Wannier90 files. This diagnostic option is "// &
3144 : "expensive and intended for development of symmetry-reconstructed Wannier90 "// &
3145 : "exports.", &
3146 1474 : usage="VALIDATE_REUSE_SCF_MOS T", default_l_val=.FALSE.)
3147 1474 : CALL section_add_keyword(print_key, keyword)
3148 1474 : CALL keyword_release(keyword)
3149 :
3150 : CALL keyword_create(keyword, __LOCATION__, name="USE_BLOCH_PHASES", &
3151 : description="Apply the CP2K Bloch-phase gauge to reused SCF band subspaces. "// &
3152 : "INITIAL_PROJECTIONS determines projections in the same gauge. With NONE, "// &
3153 : "write identity projections and require equal band and Wannier counts. "// &
3154 : "AO_SCDM and AO_HYBRID also support disentanglement.", &
3155 1474 : usage="USE_BLOCH_PHASES T", default_l_val=.FALSE.)
3156 1474 : CALL section_add_keyword(print_key, keyword)
3157 1474 : CALL keyword_release(keyword)
3158 :
3159 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
3160 : variants=["ADDED_BANDS"], &
3161 : description="Number of MOs/Bands added to the Band Structure calculation.", &
3162 2948 : default_i_val=0)
3163 1474 : CALL section_add_keyword(print_key, keyword)
3164 1474 : CALL keyword_release(keyword)
3165 :
3166 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
3167 : description="One-based MO indices removed before the Wannier calculation. "// &
3168 : "Retained bands are exported in ascending order and renumbered from one; "// &
3169 : "the original indices are written to SEED_NAME_band_indices.dat. "// &
3170 : "Band exclusions must retain or remove complete degenerate subspaces "// &
3171 : "inside the outer energy window.", &
3172 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
3173 1474 : type_of_var=integer_t)
3174 1474 : CALL section_add_keyword(print_key, keyword)
3175 1474 : CALL keyword_release(keyword)
3176 :
3177 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
3178 : description="Number of Wannier functions to be calculated. "// &
3179 : "Specify once for all spin channels, or twice for separate alpha and beta counts.", &
3180 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
3181 1474 : repeats=.TRUE., type_of_var=integer_t)
3182 1474 : CALL section_add_keyword(print_key, keyword)
3183 1474 : CALL keyword_release(keyword)
3184 :
3185 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_PROJECTIONS", &
3186 : description="Initial projections written to SEED_NAME.amn for external Wannier90. "// &
3187 : "NONE preserves the historical export without projections, except that "// &
3188 : "USE_BLOCH_PHASES writes IDENTITY for complete band spaces. AO_SCDM selects "// &
3189 : "fixed AO trials by pivoted QR across the entire mesh. This is AO-based, not "// &
3190 : "real-space SCDM. AO_HYBRID forms tetrahedral trials from all on-atom radial "// &
3191 : "s/p pairs before selection, retaining other AOs. Both use the overlap metric "// &
3192 : "and the exported Bloch gauge and allow rectangular projections. "// &
3193 : "IDENTITY requires equal band and Wannier counts. AO trials require "// &
3194 : "KPOINTS_SOURCE MP_GRID or SCF. Localization is performed by external Wannier90.", &
3195 : type_of_var=enum_t, enum_c_vals=s2a("NONE", "IDENTITY", "AO_SCDM", "AO_HYBRID"), &
3196 2948 : enum_i_vals=[-1, 0, 1, 2], default_i_val=-1, citations=[Pizzi2020])
3197 1474 : CALL section_add_keyword(print_key, keyword)
3198 1474 : CALL keyword_release(keyword)
3199 : CALL keyword_create(keyword, __LOCATION__, name="DIS_WIN_MIN", &
3200 : description="Lower edge of the disentanglement outer energy window; defaults to the lowest exported eigenvalue.", &
3201 1474 : type_of_var=real_t, unit_str="eV")
3202 1474 : CALL section_add_keyword(print_key, keyword)
3203 1474 : CALL keyword_release(keyword)
3204 : CALL keyword_create(keyword, __LOCATION__, name="DIS_WIN_MAX", &
3205 : description="Upper edge of the disentanglement outer energy window; defaults to the highest exported eigenvalue.", &
3206 1474 : type_of_var=real_t, unit_str="eV")
3207 1474 : CALL section_add_keyword(print_key, keyword)
3208 1474 : CALL keyword_release(keyword)
3209 : CALL keyword_create(keyword, __LOCATION__, name="DIS_FROZ_MIN", &
3210 : description="Lower edge of the frozen energy window. Requires DIS_FROZ_MAX; "// &
3211 1474 : "if omitted, the lower spectrum edge is used.", type_of_var=real_t, unit_str="eV")
3212 1474 : CALL section_add_keyword(print_key, keyword)
3213 1474 : CALL keyword_release(keyword)
3214 : CALL keyword_create(keyword, __LOCATION__, name="DIS_FROZ_MAX", &
3215 : description="Upper edge of the frozen energy window. States inside this window "// &
3216 1474 : "must be retained in the optimized subspace.", type_of_var=real_t, unit_str="eV")
3217 1474 : CALL section_add_keyword(print_key, keyword)
3218 1474 : CALL keyword_release(keyword)
3219 :
3220 1474 : END SUBROUTINE create_wannier_section
3221 :
3222 : ! **************************************************************************************************
3223 : !> \brief ...
3224 : !> \param print_key ...
3225 : ! **************************************************************************************************
3226 1474 : SUBROUTINE create_stm_section(print_key)
3227 : TYPE(section_type), POINTER :: print_key
3228 :
3229 : TYPE(keyword_type), POINTER :: keyword
3230 :
3231 1474 : NULLIFY (keyword)
3232 :
3233 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
3234 : description="Controls the printing of cubes for the generation of STM images.", &
3235 1474 : print_level=debug_print_level, filename="")
3236 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3237 : description="The stride (X,Y,Z) used to write the cube file "// &
3238 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3239 : " 1 number valid for all components.", &
3240 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3241 1474 : CALL section_add_keyword(print_key, keyword)
3242 1474 : CALL keyword_release(keyword)
3243 :
3244 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
3245 : description="If the printkey is activated controls the number of additional lumos"// &
3246 : " that are computed to be able to reproduce STM images obtained"// &
3247 : " from positive bias (imaging unoccupied states)", &
3248 1474 : default_i_val=0)
3249 1474 : CALL section_add_keyword(print_key, keyword)
3250 1474 : CALL keyword_release(keyword)
3251 :
3252 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
3253 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
3254 : "Orbital densities are summed according to the bias energy. "// &
3255 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
3256 : "While positive values sum states in the range [EF,EF+bias[. "// &
3257 : "If positive biases are used, sufficiently many unoccupied stated "// &
3258 : "(see ADDED_MOS and NLUMO ) should be computed.", &
3259 1474 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
3260 1474 : CALL section_add_keyword(print_key, keyword)
3261 1474 : CALL keyword_release(keyword)
3262 :
3263 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
3264 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
3265 : repeats=.TRUE., &
3266 : default_i_val=orb_s, &
3267 : usage="TH_TORB s dz2", &
3268 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
3269 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
3270 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
3271 1474 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
3272 1474 : CALL section_add_keyword(print_key, keyword)
3273 1474 : CALL keyword_release(keyword)
3274 :
3275 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
3276 : description="By default the reference energy is the Fermi energy. In order to compare"// &
3277 : " with STS experiments, where specific energy ranges are addressed, here"// &
3278 : " one can set a different reference energy."// &
3279 : " The energy range is anyway controlled by the BIAS", &
3280 1474 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
3281 1474 : CALL section_add_keyword(print_key, keyword)
3282 1474 : CALL keyword_release(keyword)
3283 :
3284 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3285 : description="append the cube files when they already exist", &
3286 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3287 1474 : CALL section_add_keyword(print_key, keyword)
3288 1474 : CALL keyword_release(keyword)
3289 :
3290 1474 : END SUBROUTINE create_stm_section
3291 :
3292 : ! **************************************************************************************************
3293 : !> \brief ...
3294 : !> \param section ...
3295 : ! **************************************************************************************************
3296 1474 : SUBROUTINE create_wfn_mix_section(section)
3297 :
3298 : TYPE(section_type), POINTER :: section
3299 :
3300 : TYPE(keyword_type), POINTER :: keyword
3301 : TYPE(section_type), POINTER :: subsection
3302 :
3303 1474 : NULLIFY (subsection)
3304 1474 : NULLIFY (keyword)
3305 :
3306 1474 : CPASSERT(.NOT. ASSOCIATED(section))
3307 :
3308 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
3309 : description="A section that allows manipulation of the MO coeffs, "// &
3310 : "e.g. for changing a ground state into an excited state. "// &
3311 : "Starting from a copy of the original MOs, changes can be made "// &
3312 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
3313 : "This method is called after an SCF optimization or before an RTP run if "// &
3314 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
3315 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
3316 : "INITIAL_WFN=RESTART_WFN.", &
3317 1474 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3318 :
3319 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
3320 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
3321 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
3322 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
3323 : "keyword is not used.", &
3324 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3325 1474 : CALL section_add_keyword(section, keyword)
3326 1474 : CALL keyword_release(keyword)
3327 :
3328 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
3329 : description="Update a result MO with with a linear combination of original MOs."// &
3330 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
3331 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
3332 1474 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
3333 :
3334 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
3335 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
3336 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
3337 1474 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3338 1474 : CALL section_add_keyword(subsection, keyword)
3339 1474 : CALL keyword_release(keyword)
3340 :
3341 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
3342 : description="Specifies the MO according to "// &
3343 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3344 : "of MARK_STATES in MOLECULAR_STATES", &
3345 1474 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3346 1474 : CALL section_add_keyword(subsection, keyword)
3347 1474 : CALL keyword_release(keyword)
3348 :
3349 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
3350 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
3351 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
3352 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
3353 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3354 1474 : CALL section_add_keyword(subsection, keyword)
3355 1474 : CALL keyword_release(keyword)
3356 :
3357 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
3358 : description="Spin of the MO (y) to be modified.", &
3359 : enum_c_vals=s2a("Alpha", "Beta"), &
3360 : enum_i_vals=[1, 2], & ! direct index in array
3361 : default_i_val=1, &
3362 1474 : enum_desc=s2a("Majority spin", "Minority spin"))
3363 1474 : CALL section_add_keyword(subsection, keyword)
3364 1474 : CALL keyword_release(keyword)
3365 :
3366 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
3367 : description="Scaling factor of the result variable (a).", &
3368 1474 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
3369 1474 : CALL section_add_keyword(subsection, keyword)
3370 1474 : CALL keyword_release(keyword)
3371 :
3372 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
3373 : description="Index of the original MO (x). "// &
3374 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
3375 : "the highest MO and to 3 for the highest MO-2. "// &
3376 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
3377 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
3378 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
3379 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
3380 : "Do not set to zero or negative values.", &
3381 1474 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3382 1474 : CALL section_add_keyword(subsection, keyword)
3383 1474 : CALL keyword_release(keyword)
3384 :
3385 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
3386 : description="Specifies the MO according to "// &
3387 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3388 : "of MARK_STATES in MOLECULAR_STATES", &
3389 1474 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3390 1474 : CALL section_add_keyword(subsection, keyword)
3391 1474 : CALL keyword_release(keyword)
3392 :
3393 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
3394 : description="Spin of the MO (x) to be modified.", &
3395 : enum_c_vals=s2a("Alpha", "Beta"), &
3396 : enum_i_vals=[1, 2], & ! direct index in array
3397 : default_i_val=1, &
3398 1474 : enum_desc=s2a("Majority spin", "Minority spin"))
3399 1474 : CALL section_add_keyword(subsection, keyword)
3400 1474 : CALL keyword_release(keyword)
3401 :
3402 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
3403 : description="Scaling factor of the original variable (b).", &
3404 1474 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
3405 1474 : CALL section_add_keyword(subsection, keyword)
3406 1474 : CALL keyword_release(keyword)
3407 :
3408 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
3409 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
3410 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
3411 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
3412 : usage="ORIG_TYPE OCCUPIED", &
3413 : default_i_val=wfn_mix_orig_occ, &
3414 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
3415 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
3416 : "The original MO is taken from the result of additional MOs calculated a "// &
3417 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
3418 : "The orginal MO is from an external .wfn file. Use the keyword "// &
3419 : "ORIG_EXT_FILE_NAME to define its name."), &
3420 1474 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
3421 1474 : CALL section_add_keyword(subsection, keyword)
3422 1474 : CALL keyword_release(keyword)
3423 :
3424 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
3425 : description="Name of the wavefunction file to read the original MO from. "// &
3426 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
3427 : "If no file is specified, the run will crash. "// &
3428 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
3429 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
3430 : "from the SCF cycle.", &
3431 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
3432 1474 : default_lc_val="EMPTY")
3433 1474 : CALL section_add_keyword(subsection, keyword)
3434 1474 : CALL keyword_release(keyword)
3435 :
3436 1474 : CALL section_add_subsection(section, subsection)
3437 1474 : CALL section_release(subsection)
3438 :
3439 1474 : END SUBROUTINE create_wfn_mix_section
3440 :
3441 : ! **************************************************************************************************
3442 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
3443 : !> \param section the section to be created
3444 : !> \par History
3445 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
3446 : !> \author Mohammad Hossein Bani-Hashemian
3447 : ! **************************************************************************************************
3448 1474 : SUBROUTINE create_implicit_psolver_section(section)
3449 : TYPE(section_type), POINTER :: section
3450 :
3451 : TYPE(keyword_type), POINTER :: keyword
3452 : TYPE(section_type), POINTER :: print_key
3453 :
3454 1474 : CPASSERT(.NOT. ASSOCIATED(section))
3455 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
3456 : description="Controls printing of cube files for data from the implicit "// &
3457 : "(generalized) Poisson solver.", &
3458 : citations=[BaniHashemian2016], &
3459 2948 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
3460 :
3461 1474 : NULLIFY (keyword, print_key)
3462 :
3463 : ! dielectric constant function
3464 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
3465 : description="Controls the printing of a cube file with dielectric constant from "// &
3466 : "the implicit (generalized) Poisson solver.", &
3467 1474 : print_level=high_print_level, filename="")
3468 :
3469 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3470 : description="The stride (X,Y,Z) used to write the cube file "// &
3471 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3472 : " 1 number valid for all components.", &
3473 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3474 1474 : CALL section_add_keyword(print_key, keyword)
3475 1474 : CALL keyword_release(keyword)
3476 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3477 : description="append the cube files when they already exist", &
3478 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3479 1474 : CALL section_add_keyword(print_key, keyword)
3480 1474 : CALL keyword_release(keyword)
3481 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3482 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3483 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3484 1474 : CALL section_add_keyword(print_key, keyword)
3485 1474 : CALL keyword_release(keyword)
3486 :
3487 1474 : CALL section_add_subsection(section, print_key)
3488 1474 : CALL section_release(print_key)
3489 :
3490 : ! dirichlet type constraints
3491 : CALL cp_print_key_section_create( &
3492 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3493 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3494 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3495 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3496 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3497 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3498 : " switched off.", &
3499 1474 : print_level=high_print_level, filename="")
3500 :
3501 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3502 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3503 : "generates cube files as many as the total number of tiles.", &
3504 : usage="TILE_CUBES <logical>", &
3505 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3506 1474 : CALL section_add_keyword(print_key, keyword)
3507 1474 : CALL keyword_release(keyword)
3508 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3509 : description="The stride (X,Y,Z) used to write the cube file "// &
3510 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3511 : " 1 number valid for all components.", &
3512 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3513 1474 : CALL section_add_keyword(print_key, keyword)
3514 1474 : CALL keyword_release(keyword)
3515 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3516 : description="append the cube files when they already exist", &
3517 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3518 1474 : CALL section_add_keyword(print_key, keyword)
3519 1474 : CALL keyword_release(keyword)
3520 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3521 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3522 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3523 1474 : CALL section_add_keyword(print_key, keyword)
3524 1474 : CALL keyword_release(keyword)
3525 :
3526 1474 : CALL section_add_subsection(section, print_key)
3527 1474 : CALL section_release(print_key)
3528 :
3529 : ! charge introduced by Lagrange multipliers
3530 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3531 : description="Controls the printing of cube files with penalty charges induced to "// &
3532 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3533 1474 : print_level=high_print_level, filename="")
3534 :
3535 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3536 : description="The stride (X,Y,Z) used to write the cube file "// &
3537 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3538 : " 1 number valid for all components.", &
3539 1474 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3540 1474 : CALL section_add_keyword(print_key, keyword)
3541 1474 : CALL keyword_release(keyword)
3542 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3543 : description="append the cube files when they already exist", &
3544 1474 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3545 1474 : CALL section_add_keyword(print_key, keyword)
3546 1474 : CALL keyword_release(keyword)
3547 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3548 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3549 1474 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3550 1474 : CALL section_add_keyword(print_key, keyword)
3551 1474 : CALL keyword_release(keyword)
3552 :
3553 1474 : CALL section_add_subsection(section, print_key)
3554 1474 : CALL section_release(print_key)
3555 :
3556 1474 : END SUBROUTINE create_implicit_psolver_section
3557 :
3558 : ! **************************************************************************************************
3559 : !> \brief creates the interpolation section for the periodic QM/MM
3560 : !> \param section ...
3561 : !> \author tlaino
3562 : ! **************************************************************************************************
3563 1474 : SUBROUTINE create_gspace_interp_section(section)
3564 : TYPE(section_type), POINTER :: section
3565 :
3566 : TYPE(keyword_type), POINTER :: keyword
3567 : TYPE(section_type), POINTER :: print_key
3568 :
3569 1474 : CPASSERT(.NOT. ASSOCIATED(section))
3570 : CALL section_create(section, __LOCATION__, name="interpolator", &
3571 : description="controls the interpolation for the G-space term", &
3572 1474 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3573 :
3574 1474 : NULLIFY (keyword, print_key)
3575 :
3576 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3577 : description="the approximate inverse to use to get the starting point"// &
3578 : " for the linear solver of the spline3 methods", &
3579 : usage="aint_precond copy", &
3580 : default_i_val=precond_spl3_aint, &
3581 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3582 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3583 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3584 1474 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3585 1474 : CALL section_add_keyword(section, keyword)
3586 1474 : CALL keyword_release(keyword)
3587 :
3588 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3589 : description="The preconditioner used"// &
3590 : " for the linear solver of the spline3 methods", &
3591 : usage="precond copy", &
3592 : default_i_val=precond_spl3_3, &
3593 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3594 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3595 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3596 1474 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3597 1474 : CALL section_add_keyword(section, keyword)
3598 1474 : CALL keyword_release(keyword)
3599 :
3600 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3601 : description="accuracy on the solution for spline3 the interpolators", &
3602 1474 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3603 1474 : CALL section_add_keyword(section, keyword)
3604 1474 : CALL keyword_release(keyword)
3605 :
3606 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3607 : description="accuracy on the residual for spline3 the interpolators", &
3608 1474 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3609 1474 : CALL section_add_keyword(section, keyword)
3610 1474 : CALL keyword_release(keyword)
3611 :
3612 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3613 : variants=['maxiter'], &
3614 : description="the maximum number of iterations", &
3615 2948 : usage="max_iter 200", default_i_val=100)
3616 1474 : CALL section_add_keyword(section, keyword)
3617 1474 : CALL keyword_release(keyword)
3618 :
3619 1474 : NULLIFY (print_key)
3620 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3621 : description="if convergence information about the linear solver"// &
3622 : " of the spline methods should be printed", &
3623 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3624 : each_iter_values=[10], filename="__STD_OUT__", &
3625 1474 : add_last=add_last_numeric)
3626 1474 : CALL section_add_subsection(section, print_key)
3627 1474 : CALL section_release(print_key)
3628 :
3629 1474 : END SUBROUTINE create_gspace_interp_section
3630 :
3631 : END MODULE input_cp2k_print_dft
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