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 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : plus_u_tensorial, qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, &
92 : radius_vdw, random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, &
93 : rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : moments_format_detailed, moments_format_trajectory, &
102 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
103 : weight_type_unit, wfi_aspc_nr, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_frozen_method_nr, &
104 : wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
105 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_wf_method_nr, &
106 : wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
107 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
108 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
109 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
110 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
111 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
112 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
113 : USE input_cp2k_almo, ONLY: create_almo_scf_section
114 : USE input_cp2k_distribution, ONLY: create_distribution_section
115 : USE input_cp2k_ec, ONLY: create_ec_section
116 : USE input_cp2k_exstate, ONLY: create_exstate_section
117 : USE input_cp2k_external, ONLY: create_ext_den_section, &
118 : create_ext_pot_section, &
119 : create_ext_vxc_section
120 : USE input_cp2k_field, ONLY: create_efield_section, &
121 : create_per_efield_section
122 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
123 : create_kpoints_section
124 : USE input_cp2k_loc, ONLY: create_localize_section, &
125 : print_wanniers
126 : USE input_cp2k_ls, ONLY: create_ls_scf_section
127 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
128 : create_neighbor_lists_section
129 : USE input_cp2k_poisson, ONLY: create_poisson_section
130 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
131 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
132 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
133 : create_xtb_control_section
134 : USE input_cp2k_transport, ONLY: create_transport_section
135 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
136 : USE input_cp2k_scf, ONLY: create_scf_section, &
137 : create_cdft_control_section
138 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
139 : create_xc_section
140 : USE input_keyword_types, ONLY: keyword_create, &
141 : keyword_release, &
142 : keyword_type
143 : USE input_section_types, ONLY: section_add_keyword, &
144 : section_add_subsection, &
145 : section_create, &
146 : section_release, &
147 : section_type
148 : USE input_val_types, ONLY: char_t, &
149 : enum_t, &
150 : integer_t, &
151 : lchar_t, &
152 : logical_t, &
153 : real_t
154 : USE kinds, ONLY: dp
155 : USE kpoint_mo_dump, ONLY: mokp_ao_gto_basis, mokp_ao_overlap_matrix
156 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
157 : do_pw_grid_blocked_free, &
158 : do_pw_grid_blocked_true
159 : USE pw_spline_utils, ONLY: no_precond, &
160 : precond_spl3_1, &
161 : precond_spl3_2, &
162 : precond_spl3_3, &
163 : precond_spl3_aint, &
164 : precond_spl3_aint2
165 : USE qs_density_mixing_types, ONLY: create_mixing_section
166 : USE qs_fb_input, ONLY: create_filtermatrix_section
167 : USE qs_mom_types, ONLY: create_mom_section
168 : USE string_utilities, ONLY: s2a
169 :
170 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
171 :
172 : #include "./base/base_uses.f90"
173 :
174 : IMPLICIT NONE
175 : PRIVATE
176 :
177 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
178 :
179 : PUBLIC :: add_dos_keywords, create_print_dft_section
180 :
181 : CONTAINS
182 :
183 : ! **************************************************************************************************
184 : !> \brief Create the print dft section
185 : !> \param section the section to create
186 : !> \author teo
187 : ! **************************************************************************************************
188 1399 : SUBROUTINE create_print_dft_section(section)
189 : TYPE(section_type), POINTER :: section
190 :
191 : TYPE(keyword_type), POINTER :: keyword
192 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
193 :
194 1399 : CPASSERT(.NOT. ASSOCIATED(section))
195 : CALL section_create(section, __LOCATION__, name="PRINT", &
196 : description="Section of possible print options in DFT code.", &
197 1399 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
198 :
199 1399 : NULLIFY (print_key, keyword, subsection)
200 :
201 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
202 : description="Controls the printing of the banner of the MM program", &
203 1399 : print_level=silent_print_level, filename="__STD_OUT__")
204 1399 : CALL section_add_subsection(section, print_key)
205 1399 : CALL section_release(print_key)
206 :
207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
208 : description="Controls the printing of a file with all basis sets used.", &
209 1399 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
210 1399 : CALL section_add_subsection(section, print_key)
211 1399 : CALL section_release(print_key)
212 :
213 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
214 : description="Controls the printing of the kinetic energy", &
215 1399 : print_level=high_print_level, filename="__STD_OUT__")
216 1399 : CALL section_add_subsection(section, print_key)
217 1399 : CALL section_release(print_key)
218 :
219 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
220 : description="Print all derivatives after the DFT calculation", &
221 1399 : print_level=high_print_level, filename="__STD_OUT__")
222 : CALL keyword_create(keyword, __LOCATION__, &
223 : name="ndigits", &
224 : description="Specify the number of digits used to print derivatives", &
225 1399 : default_i_val=6)
226 1399 : CALL section_add_keyword(print_key, keyword)
227 1399 : CALL keyword_release(keyword)
228 :
229 1399 : CALL section_add_subsection(section, print_key)
230 1399 : CALL section_release(print_key)
231 :
232 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
233 : description="Controls the printing of the neighbor lists", &
234 1399 : print_level=debug_print_level, filename="", unit_str="angstrom")
235 : CALL keyword_create(keyword, __LOCATION__, &
236 : name="sab_orb", &
237 : description="Activates the printing of the orbital "// &
238 : "orbital neighbor lists, "// &
239 : "i.e. the overlap neighbor lists", &
240 : default_l_val=.FALSE., &
241 1399 : lone_keyword_l_val=.TRUE.)
242 1399 : CALL section_add_keyword(print_key, keyword)
243 1399 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, &
246 : name="sab_aux_fit", &
247 : description="Activates the printing of the orbital "// &
248 : "orbital neighbor lists wavefunction fitting basis, "// &
249 : "i.e. the overlap neighbor lists", &
250 : default_l_val=.FALSE., &
251 1399 : lone_keyword_l_val=.TRUE.)
252 1399 : CALL section_add_keyword(print_key, keyword)
253 1399 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create(keyword, __LOCATION__, &
256 : name="sab_aux_fit_vs_orb", &
257 : description="Activates the printing of the orbital "// &
258 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
259 : "and the orbital basis, i.e. the overlap neighbor lists", &
260 : default_l_val=.FALSE., &
261 1399 : lone_keyword_l_val=.TRUE.)
262 1399 : CALL section_add_keyword(print_key, keyword)
263 1399 : CALL keyword_release(keyword)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, &
266 : name="sab_scp", &
267 : description="Activates the printing of the vdW SCP "// &
268 : "neighbor lists ", &
269 : default_l_val=.FALSE., &
270 1399 : lone_keyword_l_val=.TRUE.)
271 1399 : CALL section_add_keyword(print_key, keyword)
272 1399 : CALL keyword_release(keyword)
273 :
274 : CALL keyword_create(keyword, __LOCATION__, &
275 : name="sab_vdw", &
276 : description="Activates the printing of the vdW "// &
277 : "neighbor lists (from DFT, DFTB, SE), "// &
278 : "i.e. the dispersion neighbor lists", &
279 : default_l_val=.FALSE., &
280 1399 : lone_keyword_l_val=.TRUE.)
281 1399 : CALL section_add_keyword(print_key, keyword)
282 1399 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, &
285 : name="sab_cn", &
286 : description="Activates the printing of the "// &
287 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
288 : default_l_val=.FALSE., &
289 1399 : lone_keyword_l_val=.TRUE.)
290 1399 : CALL section_add_keyword(print_key, keyword)
291 1399 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create(keyword, __LOCATION__, &
294 : name="sac_ae", &
295 : description="Activates the printing of the orbital "// &
296 : "nuclear attraction neighbor lists (erfc potential)", &
297 : default_l_val=.FALSE., &
298 1399 : lone_keyword_l_val=.TRUE.)
299 1399 : CALL section_add_keyword(print_key, keyword)
300 1399 : CALL keyword_release(keyword)
301 :
302 : CALL keyword_create(keyword, __LOCATION__, &
303 : name="sac_ppl", &
304 : description="Activates the printing of the orbital "// &
305 : "GTH-PPL neighbor lists (local part of the "// &
306 : "Goedecker-Teter-Hutter pseudo potentials)", &
307 : default_l_val=.FALSE., &
308 1399 : lone_keyword_l_val=.TRUE.)
309 1399 : CALL section_add_keyword(print_key, keyword)
310 1399 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create(keyword, __LOCATION__, &
313 : name="sap_ppnl", &
314 : description="Activates the printing of the orbital "// &
315 : "GTH-PPNL neighbor lists (non-local part of the "// &
316 : "Goedecker-Teter-Hutter pseudo potentials)", &
317 : default_l_val=.FALSE., &
318 1399 : lone_keyword_l_val=.TRUE.)
319 1399 : CALL section_add_keyword(print_key, keyword)
320 1399 : CALL keyword_release(keyword)
321 :
322 : CALL keyword_create(keyword, __LOCATION__, &
323 : name="sap_oce", &
324 : description="Activates the printing of the orbital "// &
325 : "PAW-projector neighbor lists (only GAPW)", &
326 : default_l_val=.FALSE., &
327 1399 : lone_keyword_l_val=.TRUE.)
328 1399 : CALL section_add_keyword(print_key, keyword)
329 1399 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, &
332 : name="sab_se", &
333 : description="Activates the printing of the two-center "// &
334 : "neighbor lists for Coulomb type interactions in NDDO ", &
335 : default_l_val=.FALSE., &
336 1399 : lone_keyword_l_val=.TRUE.)
337 1399 : CALL section_add_keyword(print_key, keyword)
338 1399 : CALL keyword_release(keyword)
339 :
340 : CALL keyword_create(keyword, __LOCATION__, &
341 : name="sab_lrc", &
342 : description="Activates the printing of the long-range SE correction "// &
343 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
344 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
345 1399 : CALL section_add_keyword(print_key, keyword)
346 1399 : CALL keyword_release(keyword)
347 :
348 : CALL keyword_create(keyword, __LOCATION__, &
349 : name="sab_tbe", &
350 : description="Activates the printing of the DFTB Ewald "// &
351 : "neighbor lists ", &
352 : default_l_val=.FALSE., &
353 1399 : lone_keyword_l_val=.TRUE.)
354 1399 : CALL section_add_keyword(print_key, keyword)
355 1399 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, &
358 : name="sab_xtbe", &
359 : description="Activates the printing of the xTB sr-Coulomb "// &
360 : "neighbor lists ", &
361 : default_l_val=.FALSE., &
362 1399 : lone_keyword_l_val=.TRUE.)
363 1399 : CALL section_add_keyword(print_key, keyword)
364 1399 : CALL keyword_release(keyword)
365 :
366 : CALL keyword_create(keyword, __LOCATION__, &
367 : name="sab_core", &
368 : description="Activates the printing of core interaction "// &
369 : "neighbor lists ", &
370 : default_l_val=.FALSE., &
371 1399 : lone_keyword_l_val=.TRUE.)
372 1399 : CALL section_add_keyword(print_key, keyword)
373 1399 : CALL keyword_release(keyword)
374 :
375 : CALL keyword_create(keyword, __LOCATION__, &
376 : name="sab_xb", &
377 : description="Activates the printing of XB interaction from (xTB) "// &
378 : "neighbor lists ", &
379 : default_l_val=.FALSE., &
380 1399 : lone_keyword_l_val=.TRUE.)
381 1399 : CALL section_add_keyword(print_key, keyword)
382 1399 : CALL keyword_release(keyword)
383 :
384 : CALL keyword_create(keyword, __LOCATION__, &
385 : name="sab_xtb_nonbond", &
386 : description="Activates the printing of nonbonded interaction from (xTB) "// &
387 : "neighbor lists ", &
388 : default_l_val=.FALSE., &
389 1399 : lone_keyword_l_val=.TRUE.)
390 1399 : CALL section_add_keyword(print_key, keyword)
391 1399 : CALL keyword_release(keyword)
392 :
393 : CALL keyword_create(keyword, __LOCATION__, &
394 : name="soo_list", &
395 : description="Activates the printing of RI orbital-orbital "// &
396 : "neighbor lists ", &
397 : default_l_val=.FALSE., &
398 1399 : lone_keyword_l_val=.TRUE.)
399 1399 : CALL section_add_keyword(print_key, keyword)
400 1399 : CALL keyword_release(keyword)
401 :
402 : CALL keyword_create(keyword, __LOCATION__, &
403 : name="sip_list", &
404 : description="Activates the printing of RI basis-projector interaction "// &
405 : "neighbor lists ", &
406 : default_l_val=.FALSE., &
407 1399 : lone_keyword_l_val=.TRUE.)
408 1399 : CALL section_add_keyword(print_key, keyword)
409 1399 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, &
412 : name="sab_cneo", &
413 : description="Activates the printing of the nuclear orbital "// &
414 : "nuclear repulsion neighbor lists (erfc potential)", &
415 : default_l_val=.FALSE., &
416 1399 : lone_keyword_l_val=.TRUE.)
417 1399 : CALL section_add_keyword(print_key, keyword)
418 1399 : CALL keyword_release(keyword)
419 :
420 1399 : CALL section_add_subsection(section, print_key)
421 1399 : CALL section_release(print_key)
422 :
423 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
424 : description="Activates the printing of the subcells used for the "// &
425 : "generation of neighbor lists.", unit_str="angstrom", &
426 1399 : print_level=high_print_level, filename="__STD_OUT__")
427 1399 : CALL section_add_subsection(section, print_key)
428 1399 : CALL section_release(print_key)
429 :
430 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
431 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
432 1399 : print_level=debug_print_level, filename="__STD_OUT__")
433 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
434 : description="Print only the matrix data, not the row and column headers", &
435 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
436 1399 : CALL section_add_keyword(print_key, keyword)
437 1399 : CALL keyword_release(keyword)
438 :
439 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
440 : description="Specify the number of digits used to print the AO matrices", &
441 1399 : default_i_val=6)
442 1399 : CALL section_add_keyword(print_key, keyword)
443 1399 : CALL keyword_release(keyword)
444 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
445 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
446 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 1399 : CALL section_add_keyword(print_key, keyword)
448 1399 : CALL keyword_release(keyword)
449 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
450 : description="If the printkey is activated controls the printing of the density (P) matrix", &
451 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
452 1399 : CALL section_add_keyword(print_key, keyword)
453 1399 : CALL keyword_release(keyword)
454 :
455 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
456 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
457 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
458 1399 : CALL section_add_keyword(print_key, keyword)
459 1399 : CALL keyword_release(keyword)
460 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
461 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
462 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
463 1399 : CALL section_add_keyword(print_key, keyword)
464 1399 : CALL keyword_release(keyword)
465 : CALL keyword_create( &
466 : keyword, __LOCATION__, name="MATRIX_VXC", &
467 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
468 : "Only the GGA part for GPW is printed", &
469 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
470 1399 : CALL section_add_keyword(print_key, keyword)
471 1399 : CALL keyword_release(keyword)
472 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
473 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
474 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
475 1399 : CALL section_add_keyword(print_key, keyword)
476 1399 : CALL keyword_release(keyword)
477 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
478 : description="If the printkey is activated controls the printing of the overlap matrix", &
479 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
480 1399 : CALL section_add_keyword(print_key, keyword)
481 1399 : CALL keyword_release(keyword)
482 :
483 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
484 : description="Controls the printing of the [H,r] commutator matrix", &
485 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
486 1399 : CALL section_add_keyword(print_key, keyword)
487 1399 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
490 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
491 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
492 1399 : CALL section_add_keyword(print_key, keyword)
493 1399 : CALL keyword_release(keyword)
494 : CALL keyword_create( &
495 : keyword, __LOCATION__, name="PSO", &
496 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
497 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
498 1399 : CALL section_add_keyword(print_key, keyword)
499 1399 : CALL keyword_release(keyword)
500 : CALL keyword_create( &
501 : keyword, __LOCATION__, name="EFG", &
502 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
503 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
504 1399 : CALL section_add_keyword(print_key, keyword)
505 1399 : CALL keyword_release(keyword)
506 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
507 : description="If the printkey is activated controls the printing of the potential energy matrix", &
508 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
509 1399 : CALL section_add_keyword(print_key, keyword)
510 1399 : CALL keyword_release(keyword)
511 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
512 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
513 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
514 1399 : CALL section_add_keyword(print_key, keyword)
515 1399 : CALL keyword_release(keyword)
516 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
517 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
518 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 1399 : CALL section_add_keyword(print_key, keyword)
520 1399 : CALL keyword_release(keyword)
521 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
522 : description="If the printkey is activated controls the printing of the w matrix", &
523 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
524 1399 : CALL section_add_keyword(print_key, keyword)
525 1399 : CALL keyword_release(keyword)
526 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
527 : description="If the printkey is activated controls the printing of the w matrix", &
528 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
529 1399 : CALL section_add_keyword(print_key, keyword)
530 1399 : CALL keyword_release(keyword)
531 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
532 : description="If the printkey is activated controls the printing "// &
533 : "of derivatives (for the matrixes that support this)", &
534 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
535 1399 : CALL section_add_keyword(print_key, keyword)
536 1399 : CALL keyword_release(keyword)
537 1399 : CALL section_add_subsection(section, print_key)
538 1399 : CALL section_release(print_key)
539 :
540 : CALL cp_print_key_section_create( &
541 : print_key, __LOCATION__, "MO", &
542 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
543 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
544 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, an explicit "// &
545 : "positive range or -1 as its last index makes the requested MOs available automatically, up to the "// &
546 : "AO basis size. ADDED_MOS can make extra MOs available independently of this print request. With OT, "// &
547 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
548 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
549 1399 : print_level=high_print_level, filename="__STD_OUT__")
550 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
551 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
552 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
553 1399 : CALL section_add_keyword(print_key, keyword)
554 1399 : CALL keyword_release(keyword)
555 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN_OVERLAP", &
556 : description="Print the Cartesian overlap matrix in line with Cartesian MO coefficients.", &
557 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
558 1399 : CALL section_add_keyword(print_key, keyword)
559 1399 : CALL keyword_release(keyword)
560 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
561 : variants=s2a("EIGENVALUES", "EIGVALS"), &
562 : description="Print the MO energies (eigenvalues).", &
563 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
564 1399 : CALL section_add_keyword(print_key, keyword)
565 1399 : CALL keyword_release(keyword)
566 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
567 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
568 : description="Print the MO coefficients (eigenvectors).", &
569 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
570 1399 : CALL section_add_keyword(print_key, keyword)
571 1399 : CALL keyword_release(keyword)
572 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
573 : variants=s2a("OCCNUMS"), &
574 : description="Print the MO occupation numbers.", &
575 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
576 1399 : CALL section_add_keyword(print_key, keyword)
577 1399 : CALL keyword_release(keyword)
578 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
579 : variants=s2a("OCCNUMSTATS"), &
580 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
581 : " First logical toggles stats printing, first real is the occupied threshold.", &
582 : type_of_var=char_t, n_var=-1, &
583 : default_c_vals=[".FALSE.", "1.0E-6 "], &
584 : lone_keyword_c_vals=[".TRUE."], &
585 5596 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
586 1399 : CALL section_add_keyword(print_key, keyword)
587 1399 : CALL keyword_release(keyword)
588 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
589 : description="Specify the number of digits used to print the MO information.", &
590 1399 : default_i_val=6)
591 1399 : CALL section_add_keyword(print_key, keyword)
592 1399 : CALL keyword_release(keyword)
593 : CALL keyword_create(keyword, __LOCATION__, &
594 : name="MO_INDEX_RANGE", &
595 : variants=s2a("MO_RANGE", "RANGE"), &
596 : description="Print only the requested subset of MOs. The indices of the first and "// &
597 : "the last MO have to be specified to define the range. A positive range makes the "// &
598 : "requested MOs available automatically. -1 as the last MO index makes and prints all "// &
599 : "available orbitals with diagonalization and all orbitals with OT.", &
600 : repeats=.FALSE., &
601 : n_var=2, &
602 : type_of_var=integer_t, &
603 : default_i_vals=[0, 0], &
604 1399 : usage="MO_INDEX_RANGE 10 15")
605 1399 : CALL section_add_keyword(print_key, keyword)
606 1399 : CALL keyword_release(keyword)
607 1399 : CALL section_add_subsection(section, print_key)
608 1399 : CALL section_release(print_key)
609 :
610 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
611 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
612 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
613 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
614 : description="Unit for coordinates and cell in the MOLDEN file.", &
615 : usage="UNIT ANGSTROM", &
616 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
617 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
618 : enum_i_vals=[1, 2], &
619 1399 : default_i_val=1)
620 1399 : CALL section_add_keyword(print_key, keyword)
621 1399 : CALL keyword_release(keyword)
622 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
623 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
624 : usage="WRITE_CELL T", &
625 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
626 1399 : CALL section_add_keyword(print_key, keyword)
627 1399 : CALL keyword_release(keyword)
628 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
629 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
630 : usage="WRITE_PSEUDO T", &
631 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
632 1399 : CALL section_add_keyword(print_key, keyword)
633 1399 : CALL keyword_release(keyword)
634 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
635 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
636 : "setting their atomic number to zero.", &
637 : usage="MARK_GHOST T", &
638 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
639 1399 : CALL section_add_keyword(print_key, keyword)
640 1399 : CALL keyword_release(keyword)
641 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
642 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
643 : usage="NDIGITS {int}", &
644 1399 : default_i_val=3)
645 1399 : CALL section_add_keyword(print_key, keyword)
646 1399 : CALL keyword_release(keyword)
647 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
648 : description="Representation of Gaussian-type orbitals", &
649 : default_i_val=gto_spherical, &
650 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
651 : enum_desc=s2a( &
652 : "Cartesian Gaussian orbitals. Use with caution", &
653 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
654 1399 : enum_i_vals=[gto_cartesian, gto_spherical])
655 1399 : CALL section_add_keyword(print_key, keyword)
656 1399 : CALL keyword_release(keyword)
657 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
658 : description="Number of unoccupied orbitals to include in the Molden file. "// &
659 : "For OT calculations, the requested virtual orbitals are generated after "// &
660 : "SCF using the OT eigensolver. For diagonalization calculations, "// &
661 : "SCF%ADDED_MOS is increased if needed to make the requested unoccupied "// &
662 : "orbitals available. 0 means no virtual orbitals, -1 means all available.", &
663 : usage="NLUMO integer", &
664 1399 : default_i_val=0)
665 1399 : CALL section_add_keyword(print_key, keyword)
666 1399 : CALL keyword_release(keyword)
667 1399 : CALL section_add_subsection(section, print_key)
668 1399 : CALL section_release(print_key)
669 :
670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
671 : description="Write k-point MO information to `.mokp` file. "// &
672 : "The information of cell and k-points is given at first. Then, "// &
673 : "the coefficients of molecular orbitals are always written, "// &
674 : "while users can choose whether to write GTO basis information "// &
675 : "or explicit overlap matrices through the `AO_EXPORT_TYPE` keyword.", &
676 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
677 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
678 : description="Unit for coordinates and cell in the .mokp file.", &
679 : usage="UNIT ANGSTROM", &
680 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
681 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
682 : enum_i_vals=[1, 2], &
683 1399 : default_i_val=1)
684 1399 : CALL section_add_keyword(print_key, keyword)
685 1399 : CALL keyword_release(keyword)
686 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
687 : description="Specifies the number of significant digits retained.", &
688 : usage="NDIGITS {int}", &
689 1399 : default_i_val=9)
690 1399 : CALL section_add_keyword(print_key, keyword)
691 1399 : CALL keyword_release(keyword)
692 : CALL keyword_create(keyword, __LOCATION__, name="AO_EXPORT_TYPE", &
693 : description="How AO information is provided for interpreting MO coefficients. "// &
694 : "GTO_BASIS writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
695 : "OVERLAP_MATRIX writes S(k) directly (larger file, ready to use).", &
696 : default_i_val=mokp_ao_gto_basis, &
697 : enum_c_vals=s2a("GTO_BASIS", "OVERLAP_MATRIX"), &
698 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
699 : "Write explicit overlap matrices S(k) for all k-points"), &
700 1399 : enum_i_vals=[mokp_ao_gto_basis, mokp_ao_overlap_matrix])
701 1399 : CALL section_add_keyword(print_key, keyword)
702 1399 : CALL keyword_release(keyword)
703 1399 : CALL section_add_subsection(section, print_key)
704 1399 : CALL section_release(print_key)
705 :
706 1399 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
707 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
708 : description="append the cube files when they already exist", &
709 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
710 1399 : CALL section_add_keyword(print_key, keyword)
711 1399 : CALL keyword_release(keyword)
712 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
713 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
714 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
715 1399 : CALL section_add_keyword(print_key, keyword)
716 1399 : CALL keyword_release(keyword)
717 1399 : CALL section_add_subsection(section, print_key)
718 1399 : CALL section_release(print_key)
719 :
720 : CALL create_mo_section( &
721 1399 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
722 1399 : CALL add_generic_openpmd_arguments(print_key)
723 1399 : CALL section_add_subsection(section, print_key)
724 1399 : CALL section_release(print_key)
725 :
726 1399 : CALL create_stm_section(print_key)
727 1399 : CALL section_add_subsection(section, print_key)
728 1399 : CALL section_release(print_key)
729 :
730 1399 : CALL create_wfn_mix_section(subsection)
731 1399 : CALL section_add_subsection(section, subsection)
732 1399 : CALL section_release(subsection)
733 :
734 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
735 : description="Write a TREXIO file to disk.", &
736 1399 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
737 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
738 : description="Body of Filename for the trexio file.", &
739 : usage="FILENAME {name}", default_c_val="TREXIO", &
740 1399 : type_of_var=char_t)
741 1399 : CALL section_add_keyword(subsection, keyword)
742 1399 : CALL keyword_release(keyword)
743 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
744 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
745 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
746 1399 : CALL section_add_keyword(subsection, keyword)
747 1399 : CALL keyword_release(keyword)
748 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
749 : description="For symmetry-reduced k-point SCF calculations, export MOs on the "// &
750 : "full unreduced k-point grid instead of the irreducible grid.", &
751 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.FALSE., &
752 1399 : lone_keyword_l_val=.TRUE.)
753 1399 : CALL section_add_keyword(subsection, keyword)
754 1399 : CALL keyword_release(keyword)
755 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
756 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
757 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
758 : "a full-grid diagonalization.", &
759 1399 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
760 1399 : CALL section_add_keyword(subsection, keyword)
761 1399 : CALL keyword_release(keyword)
762 1399 : CALL section_add_subsection(section, subsection)
763 1399 : CALL section_release(subsection)
764 :
765 : CALL section_create(subsection, __LOCATION__, name="CASINO", &
766 : description="Write a CASINO gwfn.data file to disk.", &
767 1399 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
768 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
769 : description="Filename for the CASINO gwfn.data file.", &
770 : usage="FILENAME {name}", default_c_val="gwfn.data", &
771 1399 : type_of_var=char_t)
772 1399 : CALL section_add_keyword(subsection, keyword)
773 1399 : CALL keyword_release(keyword)
774 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT_REAL", &
775 : description="Tolerance for detecting Gamma/BZ-edge k-points with real orbitals.", &
776 1399 : usage="EPS_KPOINT_REAL 1.0E-10", default_r_val=1.0E-10_dp)
777 1399 : CALL section_add_keyword(subsection, keyword)
778 1399 : CALL keyword_release(keyword)
779 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
780 : description="For symmetry-reduced k-point SCF calculations, export orbitals on the "// &
781 : "full unreduced k-point grid required by CASINO.", &
782 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.TRUE., &
783 1399 : lone_keyword_l_val=.TRUE.)
784 1399 : CALL section_add_keyword(subsection, keyword)
785 1399 : CALL keyword_release(keyword)
786 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
787 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
788 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
789 : "a full-grid diagonalization.", &
790 1399 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
791 1399 : CALL section_add_keyword(subsection, keyword)
792 1399 : CALL keyword_release(keyword)
793 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDOPOTENTIALS", &
794 : description="Write CASINO *_pp.data files for CP2K semilocal ECP potentials. "// &
795 : "GTH pseudopotentials are marked in gwfn.data, but require externally supplied "// &
796 : "CASINO pseudopotential files.", &
797 : usage="WRITE_PSEUDOPOTENTIALS T", default_l_val=.TRUE., &
798 1399 : lone_keyword_l_val=.TRUE.)
799 1399 : CALL section_add_keyword(subsection, keyword)
800 1399 : CALL keyword_release(keyword)
801 1399 : CALL section_add_subsection(section, subsection)
802 1399 : CALL section_release(subsection)
803 :
804 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
805 : description="Controls the printing of some gapw related information (debug).", &
806 1399 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
807 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
808 : description="If the printkey is activated controls if information on"// &
809 : " the projectors is printed.", &
810 1399 : print_level=debug_print_level, filename="__STD_OUT__")
811 1399 : CALL section_add_subsection(subsection, print_key)
812 1399 : CALL section_release(print_key)
813 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
814 : description="If the printkey is activated controls if information on rho0 is printed.", &
815 1399 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
816 1399 : CALL section_add_subsection(subsection, print_key)
817 1399 : CALL section_release(print_key)
818 1399 : CALL section_add_subsection(section, subsection)
819 1399 : CALL section_release(subsection)
820 :
821 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
822 : description="Controls the printing of dft control parameters.", &
823 1399 : print_level=medium_print_level, filename="__STD_OUT__")
824 1399 : CALL section_add_subsection(section, print_key)
825 1399 : CALL section_release(print_key)
826 :
827 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
828 : description="Controls the printing of kpoint information.", &
829 1399 : print_level=medium_print_level, filename="__STD_OUT__")
830 1399 : CALL section_add_subsection(section, print_key)
831 1399 : CALL section_release(print_key)
832 :
833 1399 : NULLIFY (subsection)
834 1399 : CALL create_bandstructure_section(subsection)
835 1399 : CALL section_add_subsection(section, subsection)
836 1399 : CALL section_release(subsection)
837 :
838 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
839 : description="Controls the checking and printing of an estimate "// &
840 : "of the overlap matrix condition number", &
841 1399 : print_level=debug_print_level, filename="__STD_OUT__")
842 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
843 : description="Calculate an estimate of the 1-norm condition number", &
844 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
845 1399 : CALL section_add_keyword(print_key, keyword)
846 1399 : CALL keyword_release(keyword)
847 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
848 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
849 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
850 1399 : CALL section_add_keyword(print_key, keyword)
851 1399 : CALL keyword_release(keyword)
852 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
853 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
854 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
855 1399 : CALL section_add_keyword(print_key, keyword)
856 1399 : CALL keyword_release(keyword)
857 1399 : CALL section_add_subsection(section, print_key)
858 1399 : CALL section_release(print_key)
859 :
860 : CALL create_e_density_section( &
861 : print_key, &
862 : "E_DENSITY_OPENPMD", &
863 : "openPMD", &
864 : [1, 1, 1], &
865 : "STRIDE 1 1 1", &
866 1399 : debug_print_level + 1)
867 1399 : CALL add_generic_openpmd_arguments(print_key)
868 1399 : CALL section_add_subsection(section, print_key)
869 1399 : CALL section_release(print_key)
870 :
871 1399 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
872 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
873 : description="append the cube files when they already exist", &
874 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
875 1399 : CALL section_add_keyword(print_key, keyword)
876 1399 : CALL keyword_release(keyword)
877 :
878 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
879 : description="It activates the print out of exponents and coefficients for the"// &
880 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
881 : " The resulting core dansities are needed to compute the form factors."// &
882 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
883 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
884 : " In this case the keyword SOFT_DENSITY is enabled.", &
885 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
886 1399 : CALL section_add_keyword(print_key, keyword)
887 1399 : CALL keyword_release(keyword)
888 :
889 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
890 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
891 1399 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
892 1399 : CALL section_add_keyword(print_key, keyword)
893 1399 : CALL keyword_release(keyword)
894 :
895 1399 : CALL section_add_subsection(section, print_key)
896 1399 : CALL section_release(print_key)
897 :
898 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FOD", &
899 : description="Fractional occupation number weighted density (FOD) of Grimme and Hansen "// &
900 : "[doi:10.1002/anie.201501887]. Prints the orbital sum N_FOD. "// &
901 : "Requires GPW at Gamma and positive-temperature Fermi-Dirac smearing. "// &
902 : "FOD is a qualitative static-correlation diagnostic, not a proof of "// &
903 : "multireference character. Results depend on the functional and electronic "// &
904 : "temperature; metallic occupations need a different interpretation.", &
905 2798 : print_level=debug_print_level + 1, filename="", citations=[Grimme2015FOD])
906 : CALL keyword_create(keyword, __LOCATION__, name="CUBE", &
907 : description="Also collocate the FOD density, print its grid integral and write a cube "// &
908 : "in electrons/bohr**3. Without this option only the inexpensive orbital sum is computed.", &
909 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
910 1399 : CALL section_add_keyword(print_key, keyword)
911 1399 : CALL keyword_release(keyword)
912 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
913 : description="Cube sampling stride. Supply one value for all directions or three values.", &
914 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
915 1399 : CALL section_add_keyword(print_key, keyword)
916 1399 : CALL keyword_release(keyword)
917 1399 : CALL section_add_subsection(section, print_key)
918 1399 : CALL section_release(print_key)
919 :
920 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
921 : description="Controls printing of cube files with "// &
922 : "the total density (electrons+atomic core). Note that "// &
923 : "the value of the total density is positive where the "// &
924 : "electron density dominates and negative where the core is. "// &
925 : "When GPW is enabled this will simply print the combined density "// &
926 : "of the valence electrons and charge-balanced core. In GAPW the "// &
927 : "electronic density (hard+soft plus a correction term) is printed "// &
928 : "together with the charge-balanced core density to produce a complete "// &
929 : "representation of the total density.", &
930 1399 : print_level=high_print_level, filename="")
931 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
932 : description="The stride (X,Y,Z) used to write the cube file "// &
933 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
934 : " 1 number valid for all components.", &
935 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
936 1399 : CALL section_add_keyword(print_key, keyword)
937 1399 : CALL keyword_release(keyword)
938 :
939 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
940 : description="append the cube files when they already exist", &
941 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
942 1399 : CALL section_add_keyword(print_key, keyword)
943 1399 : CALL keyword_release(keyword)
944 :
945 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
946 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
947 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
948 1399 : CALL section_add_keyword(print_key, keyword)
949 1399 : CALL keyword_release(keyword)
950 :
951 1399 : CALL section_add_subsection(section, print_key)
952 1399 : CALL section_release(print_key)
953 :
954 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
955 : description="Controls the printing of a cube file with eletrostatic"// &
956 : " potential generated by the total density (electrons+ions). It is"// &
957 : " valid only for QS with GPW formalism."// &
958 : " Note that by convention the potential has opposite sign than the expected physical one.", &
959 1399 : print_level=high_print_level, filename="")
960 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
961 : description="The stride (X,Y,Z) used to write the cube file "// &
962 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
963 : " 1 number valid for all components.", &
964 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
965 1399 : CALL section_add_keyword(print_key, keyword)
966 1399 : CALL keyword_release(keyword)
967 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
968 : description="append the cube files when they already exist", &
969 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
970 1399 : CALL section_add_keyword(print_key, keyword)
971 1399 : CALL keyword_release(keyword)
972 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
973 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
974 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
975 1399 : CALL section_add_keyword(print_key, keyword)
976 1399 : CALL keyword_release(keyword)
977 :
978 1399 : CALL section_add_subsection(section, print_key)
979 1399 : CALL section_release(print_key)
980 :
981 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
982 : description="Controls the printing of a cube file with external"// &
983 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
984 1399 : print_level=high_print_level, filename="")
985 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
986 : description="The stride (X,Y,Z) used to write the cube file "// &
987 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
988 : " 1 number valid for all components.", &
989 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
990 1399 : CALL section_add_keyword(print_key, keyword)
991 1399 : CALL keyword_release(keyword)
992 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
993 : description="append the cube files when they already exist", &
994 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
995 1399 : CALL section_add_keyword(print_key, keyword)
996 1399 : CALL keyword_release(keyword)
997 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
998 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
999 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1000 1399 : CALL section_add_keyword(print_key, keyword)
1001 1399 : CALL keyword_release(keyword)
1002 1399 : CALL section_add_subsection(section, print_key)
1003 1399 : CALL section_release(print_key)
1004 :
1005 : ! Output of BQB volumetric files
1006 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
1007 : description="Controls the output of the electron density to the losslessly"// &
1008 : " compressed BQB file format, see [Brehm2018]"// &
1009 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
1010 : " Currently does not work with changing cell vector (NpT ensemble).", &
1011 : print_level=debug_print_level + 1, filename="", &
1012 2798 : citations=[Brehm2018])
1013 :
1014 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
1015 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
1016 1399 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1017 1399 : CALL section_add_keyword(print_key, keyword)
1018 1399 : CALL keyword_release(keyword)
1019 :
1020 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
1021 : description="Stores the step number and simulation time in the comment line of each BQB"// &
1022 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
1023 1399 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1024 1399 : CALL section_add_keyword(print_key, keyword)
1025 1399 : CALL keyword_release(keyword)
1026 :
1027 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
1028 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
1029 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
1030 1399 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1031 1399 : CALL section_add_keyword(print_key, keyword)
1032 1399 : CALL keyword_release(keyword)
1033 :
1034 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
1035 : description="Specify this keyword to overwrite the output BQB file if"// &
1036 : " it already exists. By default, the data is appended to an existing file.", &
1037 1399 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1038 1399 : CALL section_add_keyword(print_key, keyword)
1039 1399 : CALL keyword_release(keyword)
1040 :
1041 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
1042 : description="Controls how many previous steps are taken into account for extrapolation in"// &
1043 : " compression. Use a value of 1 to compress the frames independently.", &
1044 1399 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
1045 1399 : CALL section_add_keyword(print_key, keyword)
1046 1399 : CALL keyword_release(keyword)
1047 :
1048 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
1049 : description="Allows to supply previously optimized compression parameters via a"// &
1050 : " parameter key (alphanumeric character sequence starting with 'at')."// &
1051 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
1052 : " assume it is a variable name in the input", &
1053 1399 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
1054 1399 : CALL section_add_keyword(print_key, keyword)
1055 1399 : CALL keyword_release(keyword)
1056 :
1057 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
1058 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
1059 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
1060 : default_i_val=bqb_opt_quick, &
1061 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
1062 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
1063 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
1064 1399 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
1065 1399 : CALL section_add_keyword(print_key, keyword)
1066 1399 : CALL keyword_release(keyword)
1067 :
1068 1399 : CALL section_add_subsection(section, print_key)
1069 1399 : CALL section_release(print_key)
1070 :
1071 : ! Voronoi Integration via LibVori
1072 1399 : CALL create_print_voronoi_section(print_key)
1073 1399 : CALL section_add_subsection(section, print_key)
1074 1399 : CALL section_release(print_key)
1075 :
1076 : ! cube files for data generated by the implicit (generalized) Poisson solver
1077 1399 : CALL create_implicit_psolver_section(subsection)
1078 1399 : CALL section_add_subsection(section, subsection)
1079 1399 : CALL section_release(subsection)
1080 :
1081 : ! ZMP adding the print section for the v_xc cube
1082 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
1083 : description="Controls the printing of a cube file with xc"// &
1084 : " potential generated by the ZMP method (for the moment). It is"// &
1085 : " valid only for QS with GPW formalism .", &
1086 1399 : print_level=high_print_level, filename="")
1087 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1088 : description="The stride (X,Y,Z) used to write the cube file "// &
1089 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1090 : " 1 number valid for all components.", &
1091 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1092 1399 : CALL section_add_keyword(print_key, keyword)
1093 1399 : CALL keyword_release(keyword)
1094 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1095 : description="append the cube files when they already exist", &
1096 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1097 1399 : CALL section_add_keyword(print_key, keyword)
1098 1399 : CALL keyword_release(keyword)
1099 :
1100 1399 : CALL section_add_subsection(section, print_key)
1101 1399 : CALL section_release(print_key)
1102 :
1103 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1104 : description="Controls the printing of cube files with electric"// &
1105 : " field generated by the total density (electrons+ions). It is"// &
1106 : " valid only for QS with GPW formalism.", &
1107 1399 : print_level=high_print_level, filename="")
1108 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1109 : description="The stride (X,Y,Z) used to write the cube file "// &
1110 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1111 : " 1 number valid for all components.", &
1112 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1113 1399 : CALL section_add_keyword(print_key, keyword)
1114 1399 : CALL keyword_release(keyword)
1115 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1116 : description="append the cube files when they already exist", &
1117 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1118 1399 : CALL section_add_keyword(print_key, keyword)
1119 1399 : CALL keyword_release(keyword)
1120 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1121 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1122 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1123 1399 : CALL section_add_keyword(print_key, keyword)
1124 1399 : CALL keyword_release(keyword)
1125 :
1126 1399 : CALL section_add_subsection(section, print_key)
1127 1399 : CALL section_release(print_key)
1128 :
1129 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1130 : "cube", &
1131 1399 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1132 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1133 : description="append the cube files when they already exist", &
1134 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1135 1399 : CALL section_add_keyword(print_key, keyword)
1136 1399 : CALL keyword_release(keyword)
1137 :
1138 1399 : CALL section_add_subsection(section, print_key)
1139 1399 : CALL section_release(print_key)
1140 :
1141 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1142 : "openPMD", &
1143 1399 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1144 1399 : CALL add_generic_openpmd_arguments(print_key)
1145 1399 : CALL section_add_subsection(section, print_key)
1146 1399 : CALL section_release(print_key)
1147 :
1148 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1149 : description="Controls the printing of cube files with the local"// &
1150 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1151 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1152 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1153 : " semantics; atom-centered hard one-center terms are not projected"// &
1154 : " onto the cube grid.", &
1155 1399 : print_level=debug_print_level, filename="")
1156 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1157 : description="The stride (X,Y,Z) used to write the cube file "// &
1158 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1159 : " 1 number valid for all components.", &
1160 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1161 1399 : CALL section_add_keyword(print_key, keyword)
1162 1399 : CALL keyword_release(keyword)
1163 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1164 : description="append the cube files when they already exist", &
1165 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1166 1399 : CALL section_add_keyword(print_key, keyword)
1167 1399 : CALL keyword_release(keyword)
1168 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1169 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1170 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1171 1399 : CALL section_add_keyword(print_key, keyword)
1172 1399 : CALL keyword_release(keyword)
1173 :
1174 1399 : CALL section_add_subsection(section, print_key)
1175 1399 : CALL section_release(print_key)
1176 :
1177 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1178 : description="Controls the printing of cube files with the local"// &
1179 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1180 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1181 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1182 : " semantics; atom-centered hard one-center terms are not projected"// &
1183 : " onto the cube grid.", &
1184 1399 : print_level=debug_print_level, filename="")
1185 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1186 : description="The stride (X,Y,Z) used to write the cube file "// &
1187 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1188 : " 1 number valid for all components.", &
1189 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1190 1399 : CALL section_add_keyword(print_key, keyword)
1191 1399 : CALL keyword_release(keyword)
1192 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1193 : description="append the cube files when they already exist", &
1194 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 1399 : CALL section_add_keyword(print_key, keyword)
1196 1399 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1198 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1199 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1200 1399 : CALL section_add_keyword(print_key, keyword)
1201 1399 : CALL keyword_release(keyword)
1202 :
1203 1399 : CALL section_add_subsection(section, print_key)
1204 1399 : CALL section_release(print_key)
1205 :
1206 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
1207 : description="Print density of states (DOS). "// &
1208 : "Projected DOS output can be enabled with PDOS.", &
1209 1399 : print_level=debug_print_level, common_iter_levels=1, filename="")
1210 :
1211 1399 : CALL add_dos_keywords(print_key, xas_mode=.FALSE.)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
1214 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
1215 : "Works only for a k-point calculation", &
1216 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
1217 1399 : n_var=3, type_of_var=integer_t)
1218 1399 : CALL section_add_keyword(print_key, keyword)
1219 1399 : CALL keyword_release(keyword)
1220 :
1221 1399 : CALL section_add_subsection(section, print_key)
1222 1399 : CALL section_release(print_key)
1223 :
1224 1399 : CALL create_wannier_section(print_key)
1225 1399 : CALL section_add_subsection(section, print_key)
1226 1399 : CALL section_release(print_key)
1227 :
1228 : !Printing of Moments
1229 1399 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1230 : CALL keyword_create( &
1231 : keyword, __LOCATION__, &
1232 : name="MAX_MOMENT", &
1233 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1234 : usage="MAX_MOMENT {integer}", &
1235 : repeats=.FALSE., &
1236 : n_var=1, &
1237 : type_of_var=integer_t, &
1238 1399 : default_i_val=1)
1239 1399 : CALL section_add_keyword(print_key, keyword)
1240 1399 : CALL keyword_release(keyword)
1241 : CALL keyword_create( &
1242 : keyword, __LOCATION__, &
1243 : name="FORMAT", &
1244 : description="Format of the moments output. DETAILED prints the traditional multi-line report. "// &
1245 : "TRAJECTORY prints one machine-readable electric-dipole record per iteration. For periodic "// &
1246 : "calculations each record also contains the cell matrix in Debye, which is required to unwrap "// &
1247 : "Berry-phase jumps in variable cells.", &
1248 : usage="FORMAT {DETAILED|TRAJECTORY}", &
1249 : enum_c_vals=s2a("DETAILED", "TRAJECTORY"), &
1250 : enum_desc=s2a("Traditional multi-line moments report", &
1251 : "One electric-dipole record per iteration"), &
1252 : enum_i_vals=[moments_format_detailed, moments_format_trajectory], &
1253 1399 : default_i_val=moments_format_detailed)
1254 1399 : CALL section_add_keyword(print_key, keyword)
1255 1399 : CALL keyword_release(keyword)
1256 : CALL keyword_create(keyword, __LOCATION__, &
1257 : name="MAGNETIC", &
1258 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1259 : usage="MAGNETIC yes", &
1260 : repeats=.FALSE., &
1261 : n_var=1, &
1262 : default_l_val=.FALSE., &
1263 1399 : lone_keyword_l_val=.TRUE.)
1264 1399 : CALL section_add_keyword(print_key, keyword)
1265 1399 : CALL keyword_release(keyword)
1266 : CALL keyword_create(keyword, __LOCATION__, &
1267 : name="VEL_REPRS", &
1268 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1269 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1270 : usage="VEL_REPRS yes", &
1271 : repeats=.FALSE., &
1272 : n_var=1, &
1273 : default_l_val=.FALSE., &
1274 1399 : lone_keyword_l_val=.TRUE.)
1275 1399 : CALL section_add_keyword(print_key, keyword)
1276 1399 : CALL keyword_release(keyword)
1277 : CALL keyword_create(keyword, __LOCATION__, &
1278 : name="COM_NL", &
1279 : description="Include non local commutator for velocity representations. "// &
1280 : "Necessary for origin independent results.", &
1281 : usage="COM_NL yes", &
1282 : repeats=.FALSE., &
1283 : n_var=1, &
1284 : default_l_val=.FALSE., &
1285 1399 : lone_keyword_l_val=.TRUE.)
1286 1399 : CALL section_add_keyword(print_key, keyword)
1287 1399 : CALL keyword_release(keyword)
1288 : CALL keyword_create(keyword, __LOCATION__, &
1289 : name="SECOND_REFERENCE_POINT", &
1290 : description="Use second reference point", &
1291 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1292 : repeats=.FALSE., &
1293 : n_var=1, &
1294 : default_l_val=.FALSE., &
1295 1399 : lone_keyword_l_val=.TRUE.)
1296 1399 : CALL section_add_keyword(print_key, keyword)
1297 1399 : CALL keyword_release(keyword)
1298 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1299 : variants=s2a("REF_2"), &
1300 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1301 : usage="REFERENCE_2 COM", &
1302 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1303 : enum_desc=s2a("Use Center of Mass", &
1304 : "Use Center of Atomic Charges", &
1305 : "Use User Defined Point (Keyword:REF_POINT)", &
1306 : "Use Origin of Coordinate System"), &
1307 : enum_i_vals=[use_mom_ref_com, &
1308 : use_mom_ref_coac, &
1309 : use_mom_ref_user, &
1310 : use_mom_ref_zero], &
1311 1399 : default_i_val=use_mom_ref_zero)
1312 1399 : CALL section_add_keyword(print_key, keyword)
1313 1399 : CALL keyword_release(keyword)
1314 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1315 : variants=s2a("REF_POINT_2"), &
1316 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1317 : usage="REFERENCE_POINT_2 x y z", &
1318 : repeats=.FALSE., &
1319 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1320 : type_of_var=real_t, &
1321 1399 : unit_str='bohr')
1322 1399 : CALL section_add_keyword(print_key, keyword)
1323 1399 : CALL keyword_release(keyword)
1324 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1325 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1326 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1327 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1328 : usage="MAX_NMO {integer}", &
1329 : repeats=.FALSE., &
1330 : n_var=1, default_i_val=10, &
1331 1399 : type_of_var=integer_t)
1332 1399 : CALL section_add_keyword(print_key, keyword)
1333 1399 : CALL keyword_release(keyword)
1334 1399 : CALL create_kpoint_set_section(subsection)
1335 1399 : CALL section_add_subsection(print_key, subsection)
1336 1399 : CALL section_release(subsection)
1337 1399 : CALL create_kpoints_section(subsection)
1338 1399 : CALL section_add_subsection(print_key, subsection)
1339 1399 : CALL section_release(subsection)
1340 : CALL keyword_create(keyword, __LOCATION__, name="KG", &
1341 : description="Print the electronic moments separately for KG subsystems", &
1342 : usage="KG .TRUE.", &
1343 : repeats=.FALSE., &
1344 : n_var=1, &
1345 : default_l_val=.FALSE., &
1346 1399 : lone_keyword_l_val=.TRUE.)
1347 1399 : CALL section_add_keyword(print_key, keyword)
1348 1399 : CALL keyword_release(keyword)
1349 1399 : CALL section_add_subsection(section, print_key)
1350 1399 : CALL section_release(print_key)
1351 :
1352 : ! Mulliken population analysis
1353 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1354 : description="Controls the printing of the Mulliken (spin) population analysis", &
1355 : print_level=medium_print_level, filename="__STD_OUT__", &
1356 1399 : common_iter_levels=1)
1357 : CALL keyword_create( &
1358 : keyword, __LOCATION__, &
1359 : name="PRINT_GOP", &
1360 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1361 : "and net charges", &
1362 : usage="PRINT_GOP yes", &
1363 : repeats=.FALSE., &
1364 : n_var=1, &
1365 : default_l_val=.FALSE., &
1366 1399 : lone_keyword_l_val=.TRUE.)
1367 1399 : CALL section_add_keyword(print_key, keyword)
1368 1399 : CALL keyword_release(keyword)
1369 : CALL keyword_create( &
1370 : keyword, __LOCATION__, &
1371 : name="PRINT_ALL", &
1372 : description="Print all information including the full net AO and overlap population matrix", &
1373 : usage="PRINT_ALL yes", &
1374 : repeats=.FALSE., &
1375 : n_var=1, &
1376 : default_l_val=.FALSE., &
1377 1399 : lone_keyword_l_val=.TRUE.)
1378 1399 : CALL section_add_keyword(print_key, keyword)
1379 1399 : CALL keyword_release(keyword)
1380 1399 : CALL section_add_subsection(section, print_key)
1381 1399 : CALL section_release(print_key)
1382 :
1383 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1384 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1385 : description="Controls the printing of the Lowdin (spin) population analysis", &
1386 : print_level=high_print_level, filename="__STD_OUT__", &
1387 1399 : common_iter_levels=1)
1388 : CALL keyword_create( &
1389 : keyword, __LOCATION__, &
1390 : name="PRINT_GOP", &
1391 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1392 : usage="PRINT_GOP yes", &
1393 : repeats=.FALSE., &
1394 : n_var=1, &
1395 : default_l_val=.FALSE., &
1396 1399 : lone_keyword_l_val=.TRUE.)
1397 1399 : CALL section_add_keyword(print_key, keyword)
1398 1399 : CALL keyword_release(keyword)
1399 : CALL keyword_create( &
1400 : keyword, __LOCATION__, &
1401 : name="PRINT_ALL", &
1402 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1403 : usage="PRINT_ALL yes", &
1404 : repeats=.FALSE., &
1405 : n_var=1, &
1406 : default_l_val=.FALSE., &
1407 1399 : lone_keyword_l_val=.TRUE.)
1408 1399 : CALL section_add_keyword(print_key, keyword)
1409 1399 : CALL keyword_release(keyword)
1410 1399 : CALL section_add_subsection(section, print_key)
1411 1399 : CALL section_release(print_key)
1412 :
1413 : ! Hirshfeld population analysis
1414 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1415 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1416 : print_level=medium_print_level, filename="__STD_OUT__", &
1417 1399 : common_iter_levels=1)
1418 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1419 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1420 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1421 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1422 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1423 1399 : CALL section_add_keyword(print_key, keyword)
1424 1399 : CALL keyword_release(keyword)
1425 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1426 : description="Type of shape function used for Hirshfeld partitioning.", &
1427 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1428 : default_i_val=shape_function_gaussian, &
1429 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1430 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1431 : "Atomic density expanded in multiple Gaussians"), &
1432 1399 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1433 1399 : CALL section_add_keyword(print_key, keyword)
1434 1399 : CALL keyword_release(keyword)
1435 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1436 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1437 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1438 : default_i_val=ref_charge_atomic, &
1439 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1440 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1441 1399 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1442 1399 : CALL section_add_keyword(print_key, keyword)
1443 1399 : CALL keyword_release(keyword)
1444 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1445 : description="Use user defined radii to generate Gaussians."// &
1446 : " These radii are defined by the keyword ATOMIC_RADII", &
1447 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1448 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1449 1399 : CALL section_add_keyword(print_key, keyword)
1450 1399 : CALL keyword_release(keyword)
1451 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1452 : description="Defines custom radii to setup the spherical Gaussians.", &
1453 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1454 : unit_str="angstrom", &
1455 1399 : type_of_var=real_t, n_var=-1)
1456 1399 : CALL section_add_keyword(print_key, keyword)
1457 1399 : CALL keyword_release(keyword)
1458 1399 : CALL section_add_subsection(section, print_key)
1459 1399 : CALL section_release(print_key)
1460 :
1461 : ! Print EEQ Charges
1462 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1463 : description="Controls the printing of the EEQ charges", &
1464 : print_level=debug_print_level, filename="__STD_OUT__", &
1465 : common_iter_levels=1, &
1466 5596 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1467 1399 : CALL section_add_subsection(section, print_key)
1468 1399 : CALL section_release(print_key)
1469 :
1470 : ! MAO (modified atomic orbital) analysis
1471 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1472 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1473 : print_level=debug_print_level, filename="__STD_OUT__", &
1474 : common_iter_levels=1, &
1475 4197 : citations=[Heinzmann1976, Ehrhardt1985])
1476 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1477 : description="Threshold for matrix elements in MAO determination.", &
1478 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1479 1399 : default_r_val=1.e-8_dp, type_of_var=real_t)
1480 1399 : CALL section_add_keyword(print_key, keyword)
1481 1399 : CALL keyword_release(keyword)
1482 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1483 : description="Basis set used to construct MAO's.", &
1484 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1485 : default_i_val=mao_basis_orb, &
1486 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1487 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1488 : "Read external basis (MAO)"), &
1489 1399 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1490 1399 : CALL section_add_keyword(print_key, keyword)
1491 1399 : CALL keyword_release(keyword)
1492 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1493 : description="Print out MAO reference basis.", &
1494 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1495 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1496 1399 : CALL section_add_keyword(print_key, keyword)
1497 1399 : CALL keyword_release(keyword)
1498 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PAO", &
1499 : description="Print out MAO in PAO format to be used for optimization or learning.", &
1500 : usage="PRINT_PAO {logical}", repeats=.FALSE., n_var=1, &
1501 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1502 1399 : CALL section_add_keyword(print_key, keyword)
1503 1399 : CALL keyword_release(keyword)
1504 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1505 : description="Threshold for gradient in MAO optimization.", &
1506 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1507 1399 : default_r_val=1.e-4_dp, type_of_var=real_t)
1508 1399 : CALL section_add_keyword(print_key, keyword)
1509 1399 : CALL keyword_release(keyword)
1510 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1511 : description="Threshold for electron defect in MAO optimization.", &
1512 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1513 1399 : default_r_val=1.e-3_dp, type_of_var=real_t)
1514 1399 : CALL section_add_keyword(print_key, keyword)
1515 1399 : CALL keyword_release(keyword)
1516 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1517 : description="Maximum allowed iterations for MAO optimization.", &
1518 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1519 1399 : default_i_val=0, type_of_var=integer_t)
1520 1399 : CALL section_add_keyword(print_key, keyword)
1521 1399 : CALL keyword_release(keyword)
1522 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1523 : description="Neglect 3 atom terms in MAO analysis.", &
1524 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1525 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1526 1399 : CALL section_add_keyword(print_key, keyword)
1527 1399 : CALL keyword_release(keyword)
1528 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1529 : description="Threshold for printing of AB shared electron numbers.", &
1530 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1531 1399 : default_r_val=1.e-2_dp, type_of_var=real_t)
1532 1399 : CALL section_add_keyword(print_key, keyword)
1533 1399 : CALL keyword_release(keyword)
1534 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1535 : description="Threshold for printing of ABC shared electron numbers.", &
1536 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1537 1399 : default_r_val=1.e-5_dp, type_of_var=real_t)
1538 1399 : CALL section_add_keyword(print_key, keyword)
1539 1399 : CALL keyword_release(keyword)
1540 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1541 : description="Calculate atomic contributions to the unassigned charge.", &
1542 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1543 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1544 1399 : CALL section_add_keyword(print_key, keyword)
1545 1399 : CALL keyword_release(keyword)
1546 1399 : CALL section_add_subsection(section, print_key)
1547 1399 : CALL section_release(print_key)
1548 :
1549 : !Minimal localized basis analysis
1550 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1551 : description="Controls the printing of the minimal localized basis analysis", &
1552 : print_level=debug_print_level, filename="__STD_OUT__", &
1553 : common_iter_levels=1, &
1554 2798 : citations=[Lu2004])
1555 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1556 : description="Threshold for matrix elements in basis determination.", &
1557 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1558 1399 : default_r_val=1.e-8_dp, type_of_var=real_t)
1559 1399 : CALL section_add_keyword(print_key, keyword)
1560 1399 : CALL keyword_release(keyword)
1561 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1562 : description="Orthogonalize the localized minimal basis.", &
1563 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1564 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1565 1399 : CALL section_add_keyword(print_key, keyword)
1566 1399 : CALL keyword_release(keyword)
1567 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1568 : description="Calculate Mayer Bond Orders.", &
1569 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1570 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1571 1399 : CALL section_add_keyword(print_key, keyword)
1572 1399 : CALL keyword_release(keyword)
1573 :
1574 1399 : NULLIFY (sub_print_key)
1575 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1576 : description="Write the minimal basis on Cube files.", &
1577 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1578 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1579 : description="The stride (X,Y,Z) used to write the cube file "// &
1580 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1581 : " 1 number valid for all components.", &
1582 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1583 1399 : CALL section_add_keyword(sub_print_key, keyword)
1584 1399 : CALL keyword_release(keyword)
1585 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1586 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1587 : "This keyword can be repeated several times "// &
1588 : "(useful if you have to specify many indexes).", &
1589 : usage="ATOM_LIST 1 2", &
1590 1399 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1591 1399 : CALL section_add_keyword(sub_print_key, keyword)
1592 1399 : CALL keyword_release(keyword)
1593 1399 : CALL section_add_subsection(print_key, sub_print_key)
1594 1399 : CALL section_release(sub_print_key)
1595 :
1596 1399 : NULLIFY (sub_print_key)
1597 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1598 : description="Write the minimal basis in Molden file format, for visualisation.", &
1599 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1600 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1601 : description="Unit for coordinates and cell in the MOLDEN file.", &
1602 : usage="UNIT ANGSTROM", &
1603 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1604 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1605 : enum_i_vals=[1, 2], &
1606 1399 : default_i_val=1)
1607 1399 : CALL section_add_keyword(sub_print_key, keyword)
1608 1399 : CALL keyword_release(keyword)
1609 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1610 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1611 : usage="WRITE_CELL T", &
1612 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1613 1399 : CALL section_add_keyword(sub_print_key, keyword)
1614 1399 : CALL keyword_release(keyword)
1615 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1616 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1617 : usage="WRITE_PSEUDO T", &
1618 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1619 1399 : CALL section_add_keyword(sub_print_key, keyword)
1620 1399 : CALL keyword_release(keyword)
1621 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1622 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1623 : "setting their atomic number to zero.", &
1624 : usage="MARK_GHOST T", &
1625 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1626 1399 : CALL section_add_keyword(sub_print_key, keyword)
1627 1399 : CALL keyword_release(keyword)
1628 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1629 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1630 : usage="NDIGITS {int}", &
1631 1399 : default_i_val=3)
1632 1399 : CALL section_add_keyword(sub_print_key, keyword)
1633 1399 : CALL keyword_release(keyword)
1634 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1635 : description="Representation of Gaussian-type orbitals", &
1636 : default_i_val=gto_spherical, &
1637 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1638 : enum_desc=s2a( &
1639 : "Cartesian Gaussian orbitals. Use with caution", &
1640 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1641 1399 : enum_i_vals=[gto_cartesian, gto_spherical])
1642 1399 : CALL section_add_keyword(sub_print_key, keyword)
1643 1399 : CALL keyword_release(keyword)
1644 1399 : CALL section_add_subsection(print_key, sub_print_key)
1645 1399 : CALL section_release(sub_print_key)
1646 :
1647 1399 : CALL section_add_subsection(section, print_key)
1648 1399 : CALL section_release(print_key)
1649 :
1650 : !Energy Decomposition Analysis
1651 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1652 : description="Controls energy decomposition analysis", &
1653 : print_level=debug_print_level, filename="__STD_OUT__", &
1654 : common_iter_levels=1, &
1655 2798 : citations=[Eriksen2020])
1656 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1657 : description="Use reference orbitals in canonical form.", &
1658 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1659 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1660 1399 : CALL section_add_keyword(print_key, keyword)
1661 1399 : CALL keyword_release(keyword)
1662 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1663 : description="Don't localize the MOs.", &
1664 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1665 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1666 1399 : CALL section_add_keyword(print_key, keyword)
1667 1399 : CALL keyword_release(keyword)
1668 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1669 : description="Calculate detailed atomic decomposition energies.", &
1670 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1671 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1672 1399 : CALL section_add_keyword(print_key, keyword)
1673 1399 : CALL keyword_release(keyword)
1674 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1675 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1676 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1677 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1678 1399 : default_r_val=0.0_dp, type_of_var=real_t)
1679 1399 : CALL section_add_keyword(print_key, keyword)
1680 1399 : CALL keyword_release(keyword)
1681 :
1682 1399 : CALL section_add_subsection(section, print_key)
1683 1399 : CALL section_release(print_key)
1684 :
1685 : ! IAO (Intrinsic atomic orbital) analysis
1686 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1687 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1688 : print_level=debug_print_level, filename="__STD_OUT__", &
1689 : common_iter_levels=1, &
1690 2798 : citations=[Knizia2013])
1691 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1692 : description="Threshold for matrix inversion eigenvalues.", &
1693 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1694 1399 : default_r_val=0.0_dp, type_of_var=real_t)
1695 1399 : CALL section_add_keyword(print_key, keyword)
1696 1399 : CALL keyword_release(keyword)
1697 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1698 : description="Threshold in occupation for vectors included.", &
1699 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1700 1399 : default_r_val=0.0_dp, type_of_var=real_t)
1701 1399 : CALL section_add_keyword(print_key, keyword)
1702 1399 : CALL keyword_release(keyword)
1703 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1704 : description="Calculate atomic charges from IAO.", &
1705 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1706 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1707 1399 : CALL section_add_keyword(print_key, keyword)
1708 1399 : CALL keyword_release(keyword)
1709 : ! IAO_MOLDEN
1710 1399 : NULLIFY (sub_print_key)
1711 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1712 : description="Write the IAO basis in Molden file format, for visualisation.", &
1713 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1714 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1715 : description="Unit for coordinates and cell in the MOLDEN file.", &
1716 : usage="UNIT ANGSTROM", &
1717 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1718 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1719 : enum_i_vals=[1, 2], &
1720 1399 : default_i_val=1)
1721 1399 : CALL section_add_keyword(sub_print_key, keyword)
1722 1399 : CALL keyword_release(keyword)
1723 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1724 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1725 : usage="WRITE_CELL T", &
1726 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1727 1399 : CALL section_add_keyword(sub_print_key, keyword)
1728 1399 : CALL keyword_release(keyword)
1729 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1730 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1731 : usage="WRITE_PSEUDO T", &
1732 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1733 1399 : CALL section_add_keyword(sub_print_key, keyword)
1734 1399 : CALL keyword_release(keyword)
1735 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1736 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1737 : "setting their atomic number to zero.", &
1738 : usage="MARK_GHOST T", &
1739 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1740 1399 : CALL section_add_keyword(sub_print_key, keyword)
1741 1399 : CALL keyword_release(keyword)
1742 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1743 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1744 : usage="NDIGITS {int}", &
1745 1399 : default_i_val=3)
1746 1399 : CALL section_add_keyword(sub_print_key, keyword)
1747 1399 : CALL keyword_release(keyword)
1748 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1749 : description="Representation of Gaussian-type orbitals", &
1750 : default_i_val=gto_spherical, &
1751 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1752 : enum_desc=s2a( &
1753 : "Cartesian Gaussian orbitals. Use with caution", &
1754 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1755 1399 : enum_i_vals=[gto_cartesian, gto_spherical])
1756 1399 : CALL section_add_keyword(sub_print_key, keyword)
1757 1399 : CALL keyword_release(keyword)
1758 1399 : CALL section_add_subsection(print_key, sub_print_key)
1759 1399 : CALL section_release(sub_print_key)
1760 : ! IAO_CUBES
1761 1399 : NULLIFY (sub_print_key)
1762 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1763 : description="Controls the printing of the IAO basis "// &
1764 : "as *.cube files.", &
1765 : print_level=high_print_level, common_iter_levels=1, &
1766 1399 : add_last=add_last_numeric, filename="")
1767 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1768 : description="The stride (X,Y,Z) used to write the cube file "// &
1769 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1770 : " 1 number valid for all components.", &
1771 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1772 1399 : CALL section_add_keyword(sub_print_key, keyword)
1773 1399 : CALL keyword_release(keyword)
1774 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1775 : description="append the cube files when they already exist", &
1776 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1777 1399 : CALL section_add_keyword(sub_print_key, keyword)
1778 1399 : CALL keyword_release(keyword)
1779 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1780 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1781 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1782 1399 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1783 1399 : CALL section_add_keyword(sub_print_key, keyword)
1784 1399 : CALL keyword_release(keyword)
1785 1399 : CALL section_add_subsection(print_key, sub_print_key)
1786 1399 : CALL section_release(sub_print_key)
1787 : ! One Center Expansion of IAO
1788 1399 : NULLIFY (sub_print_key)
1789 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1790 : description="Calculates single center expansion of IAOs ", &
1791 : print_level=high_print_level, common_iter_levels=1, &
1792 1399 : add_last=add_last_numeric, filename="")
1793 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1794 : description="Maximum l quantum number used in the expansion.", &
1795 1399 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1796 1399 : CALL section_add_keyword(sub_print_key, keyword)
1797 1399 : CALL keyword_release(keyword)
1798 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1799 : description="Max number of basis functions used in the expansion."// &
1800 : " Default is determined by the orbital basis set.", &
1801 1399 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1802 1399 : CALL section_add_keyword(sub_print_key, keyword)
1803 1399 : CALL keyword_release(keyword)
1804 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1805 : description="Append the OCE basis files when it already exists", &
1806 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1807 1399 : CALL section_add_keyword(sub_print_key, keyword)
1808 1399 : CALL keyword_release(keyword)
1809 1399 : CALL section_add_subsection(print_key, sub_print_key)
1810 1399 : CALL section_release(sub_print_key)
1811 : ! Intrinsic Bond orbitals
1812 1399 : NULLIFY (sub_print_key)
1813 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1814 : description="Calculate intrinsic bond orbitals using "// &
1815 : "localized MOs in IAO basis.", &
1816 : print_level=high_print_level, common_iter_levels=1, &
1817 1399 : add_last=add_last_numeric, filename="")
1818 :
1819 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1820 : description="Operator to be optimized for orbital localization", &
1821 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1822 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1823 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1824 : "Use Pipek-Mezey operator (order 4)", &
1825 : "Use L1 norm"), &
1826 1399 : default_i_val=do_iaoloc_pm2)
1827 1399 : CALL section_add_keyword(sub_print_key, keyword)
1828 1399 : CALL keyword_release(keyword)
1829 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1830 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1831 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1832 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1833 : enum_desc=s2a("Don't use energy localization.", &
1834 : "Use orbital energies for localization.", &
1835 : "Use occupation numbers for localization."), &
1836 1399 : default_i_val=do_iaoloc_enone)
1837 1399 : CALL section_add_keyword(sub_print_key, keyword)
1838 1399 : CALL keyword_release(keyword)
1839 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1840 : description="Weight given to energy localization, using f(e_i) function", &
1841 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1842 1399 : default_r_val=0.0_dp, type_of_var=real_t)
1843 1399 : CALL section_add_keyword(sub_print_key, keyword)
1844 1399 : CALL keyword_release(keyword)
1845 :
1846 : ! CHARGE CENTER AND SPREAD
1847 1399 : NULLIFY (subsection)
1848 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1849 : description="Calculation and printing of centers and spreads "// &
1850 : "of localized orbitals.", &
1851 : print_level=high_print_level, common_iter_levels=1, &
1852 1399 : add_last=add_last_numeric, filename="")
1853 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1854 : description="Use Berry phase position operator.", &
1855 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1856 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1857 1399 : CALL section_add_keyword(subsection, keyword)
1858 1399 : CALL keyword_release(keyword)
1859 1399 : CALL section_add_subsection(sub_print_key, subsection)
1860 1399 : CALL section_release(subsection)
1861 : ! IBO_MOLDEN
1862 1399 : NULLIFY (subsection)
1863 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1864 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1865 1399 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1866 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1867 : description="Unit for coordinates and cell in the MOLDEN file.", &
1868 : usage="UNIT ANGSTROM", &
1869 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1870 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1871 : enum_i_vals=[1, 2], &
1872 1399 : default_i_val=1)
1873 1399 : CALL section_add_keyword(subsection, keyword)
1874 1399 : CALL keyword_release(keyword)
1875 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1876 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1877 : usage="WRITE_CELL T", &
1878 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1879 1399 : CALL section_add_keyword(subsection, keyword)
1880 1399 : CALL keyword_release(keyword)
1881 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1882 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1883 : usage="WRITE_PSEUDO T", &
1884 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1885 1399 : CALL section_add_keyword(subsection, keyword)
1886 1399 : CALL keyword_release(keyword)
1887 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1888 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1889 : "setting their atomic number to zero.", &
1890 : usage="MARK_GHOST T", &
1891 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1892 1399 : CALL section_add_keyword(subsection, keyword)
1893 1399 : CALL keyword_release(keyword)
1894 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1895 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1896 : usage="NDIGITS {int}", &
1897 1399 : default_i_val=3)
1898 1399 : CALL section_add_keyword(subsection, keyword)
1899 1399 : CALL keyword_release(keyword)
1900 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1901 : description="Representation of Gaussian-type orbitals", &
1902 : default_i_val=gto_spherical, &
1903 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1904 : enum_desc=s2a( &
1905 : "Cartesian Gaussian orbitals. Use with caution", &
1906 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1907 1399 : enum_i_vals=[gto_cartesian, gto_spherical])
1908 1399 : CALL section_add_keyword(subsection, keyword)
1909 1399 : CALL keyword_release(keyword)
1910 1399 : CALL section_add_subsection(sub_print_key, subsection)
1911 1399 : CALL section_release(subsection)
1912 : ! IAO_CUBES
1913 1399 : NULLIFY (subsection)
1914 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1915 : description="Controls the printing of the IBO orbitals "// &
1916 : "as *.cube files.", &
1917 : print_level=high_print_level, common_iter_levels=1, &
1918 1399 : add_last=add_last_numeric, filename="")
1919 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1920 : description="The stride (X,Y,Z) used to write the cube file "// &
1921 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1922 : " 1 number valid for all components.", &
1923 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1924 1399 : CALL section_add_keyword(subsection, keyword)
1925 1399 : CALL keyword_release(keyword)
1926 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1927 : description="append the cube files when they already exist", &
1928 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1929 1399 : CALL section_add_keyword(subsection, keyword)
1930 1399 : CALL keyword_release(keyword)
1931 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1932 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1933 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1934 1399 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1935 1399 : CALL section_add_keyword(subsection, keyword)
1936 1399 : CALL keyword_release(keyword)
1937 :
1938 1399 : CALL section_add_subsection(sub_print_key, subsection)
1939 1399 : CALL section_release(subsection)
1940 1399 : CALL section_add_subsection(print_key, sub_print_key)
1941 1399 : CALL section_release(sub_print_key)
1942 :
1943 1399 : NULLIFY (sub_print_key)
1944 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, name="IAO_OVERLAP", &
1945 : description="Controls the printout required for ROSE.", &
1946 1399 : print_level=debug_print_level, filename="CP2K_ROSE")
1947 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1948 : description="Specify the number of digits used to print the MO information.", &
1949 1399 : default_i_val=6)
1950 1399 : CALL section_add_keyword(sub_print_key, keyword)
1951 1399 : CALL keyword_release(keyword)
1952 1399 : CALL section_add_subsection(print_key, sub_print_key)
1953 1399 : CALL section_release(sub_print_key)
1954 :
1955 1399 : CALL section_add_subsection(section, print_key)
1956 1399 : CALL section_release(print_key)
1957 : ! END OF IAO_ANALYSIS SECTION
1958 :
1959 : !DOS from density matrix
1960 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1961 : description="Controls the printing of the DOS from the density matrix. "// &
1962 : "This allows the calculation of the DOS even in density matrix based "// &
1963 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1964 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1965 : "Hartree-Fock NYI, values will be wrong. "// &
1966 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1967 : "Assumes absence of spin polarization (so far).", &
1968 : print_level=high_print_level, common_iter_levels=3, &
1969 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1970 1399 : add_last=add_last_numeric, filename="energy-windows")
1971 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1972 : description="The number of energy windows.", &
1973 : usage="N_WINDOWS 200", &
1974 1399 : default_i_val=100)
1975 1399 : CALL section_add_keyword(print_key, keyword)
1976 1399 : CALL keyword_release(keyword)
1977 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1978 : description="Filtering threshold for sparse matrix operations.", &
1979 : usage="EPS_FILTER 1.0E-6", &
1980 1399 : default_r_val=1.0E-14_dp)
1981 1399 : CALL section_add_keyword(print_key, keyword)
1982 1399 : CALL keyword_release(keyword)
1983 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1984 : description="Restricts the energy windows to states close to the fermi level", &
1985 : usage="RESTRICT_RANGE .TRUE.", &
1986 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1987 1399 : CALL section_add_keyword(print_key, keyword)
1988 1399 : CALL keyword_release(keyword)
1989 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1990 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1991 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1992 : usage="RANGE 1", &
1993 1399 : default_r_val=1.0_dp)
1994 1399 : CALL section_add_keyword(print_key, keyword)
1995 1399 : CALL keyword_release(keyword)
1996 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1997 : description="Print the energy windows to cube files", &
1998 : usage="PRINT_CUBES .TRUE.", &
1999 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2000 1399 : CALL section_add_keyword(print_key, keyword)
2001 1399 : CALL keyword_release(keyword)
2002 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2003 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
2004 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2005 : " 1 number valid for all components.", &
2006 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2007 1399 : CALL section_add_keyword(print_key, keyword)
2008 1399 : CALL keyword_release(keyword)
2009 1399 : CALL section_add_subsection(section, print_key)
2010 1399 : CALL section_release(print_key)
2011 :
2012 : ! Hamiltonian in CSR format
2013 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
2014 : description="Write the KS matrix in CSR format into a file.", &
2015 1399 : print_level=debug_print_level, filename="")
2016 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2017 : description="Threshold on the absolute value of the elements to be printed out. "// &
2018 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2019 : "if the block contains at least one non-zero element.", &
2020 : usage="THRESHOLD {real}", &
2021 : repeats=.FALSE., &
2022 1399 : default_r_val=0.0_dp)
2023 1399 : CALL section_add_keyword(print_key, keyword)
2024 1399 : CALL keyword_release(keyword)
2025 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2026 : description="Print only the upper triangular part of the matrix. ", &
2027 : usage="UPPER_TRIANGULAR {logical}", &
2028 : repeats=.FALSE., &
2029 : default_l_val=.FALSE., &
2030 1399 : lone_keyword_l_val=.TRUE.)
2031 1399 : CALL section_add_keyword(print_key, keyword)
2032 1399 : CALL keyword_release(keyword)
2033 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2034 : description="Whether or not to generate the file in a binary format. ", &
2035 : usage="BINARY {logical}", &
2036 : repeats=.FALSE., &
2037 : default_l_val=.FALSE., &
2038 1399 : lone_keyword_l_val=.TRUE.)
2039 1399 : CALL section_add_keyword(print_key, keyword)
2040 1399 : CALL keyword_release(keyword)
2041 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2042 : description="Print the KS matrix in real-space instead of k-space.. ", &
2043 : usage="REAL_SPACE {logical}", &
2044 : repeats=.FALSE., &
2045 : default_l_val=.FALSE., &
2046 1399 : lone_keyword_l_val=.TRUE.)
2047 1399 : CALL section_add_keyword(print_key, keyword)
2048 1399 : CALL keyword_release(keyword)
2049 1399 : CALL section_add_subsection(section, print_key)
2050 1399 : CALL section_release(print_key)
2051 :
2052 : ! Overlap in CSR format
2053 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
2054 : description="Write the overlap matrix in CSR format into a file.", &
2055 1399 : print_level=debug_print_level, filename="")
2056 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2057 : description="Threshold on the absolute value of the elements to be printed out. "// &
2058 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2059 : "if the block contains at least one non-zero element.", &
2060 : usage="THRESHOLD {real}", &
2061 : repeats=.FALSE., &
2062 1399 : default_r_val=0.0_dp)
2063 1399 : CALL section_add_keyword(print_key, keyword)
2064 1399 : CALL keyword_release(keyword)
2065 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2066 : description="Print only the upper triangular part of the matrix. ", &
2067 : usage="UPPER_TRIANGULAR {logical}", &
2068 : repeats=.FALSE., &
2069 : default_l_val=.FALSE., &
2070 1399 : lone_keyword_l_val=.TRUE.)
2071 1399 : CALL section_add_keyword(print_key, keyword)
2072 1399 : CALL keyword_release(keyword)
2073 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2074 : description="Whether or not to generate the file in a binary format. ", &
2075 : usage="BINARY {logical}", &
2076 : repeats=.FALSE., &
2077 : default_l_val=.FALSE., &
2078 1399 : lone_keyword_l_val=.TRUE.)
2079 1399 : CALL section_add_keyword(print_key, keyword)
2080 1399 : CALL keyword_release(keyword)
2081 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2082 : description="Print the overlap matrix in real-space instead of k-space.. ", &
2083 : usage="REAL_SPACE {logical}", &
2084 : repeats=.FALSE., &
2085 : default_l_val=.FALSE., &
2086 1399 : lone_keyword_l_val=.TRUE.)
2087 1399 : CALL section_add_keyword(print_key, keyword)
2088 1399 : CALL keyword_release(keyword)
2089 1399 : CALL section_add_subsection(section, print_key)
2090 1399 : CALL section_release(print_key)
2091 :
2092 : ! Core Hamiltonian in CSR format
2093 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
2094 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
2095 1399 : print_level=debug_print_level, filename="")
2096 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2097 : description="Threshold on the absolute value of the elements to be printed out. "// &
2098 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2099 : "if the block contains at least one non-zero element.", &
2100 : usage="THRESHOLD {real}", &
2101 : repeats=.FALSE., &
2102 1399 : default_r_val=0.0_dp)
2103 1399 : CALL section_add_keyword(print_key, keyword)
2104 1399 : CALL keyword_release(keyword)
2105 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2106 : description="Print only the upper triangular part of the matrix. ", &
2107 : usage="UPPER_TRIANGULAR {logical}", &
2108 : repeats=.FALSE., &
2109 : default_l_val=.FALSE., &
2110 1399 : lone_keyword_l_val=.TRUE.)
2111 1399 : CALL section_add_keyword(print_key, keyword)
2112 1399 : CALL keyword_release(keyword)
2113 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2114 : description="Whether or not to generate the file in a binary format. ", &
2115 : usage="BINARY {logical}", &
2116 : repeats=.FALSE., &
2117 : default_l_val=.FALSE., &
2118 1399 : lone_keyword_l_val=.TRUE.)
2119 1399 : CALL section_add_keyword(print_key, keyword)
2120 1399 : CALL keyword_release(keyword)
2121 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2122 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
2123 : usage="REAL_SPACE {logical}", &
2124 : repeats=.FALSE., &
2125 : default_l_val=.FALSE., &
2126 1399 : lone_keyword_l_val=.TRUE.)
2127 1399 : CALL section_add_keyword(print_key, keyword)
2128 1399 : CALL keyword_release(keyword)
2129 1399 : CALL section_add_subsection(section, print_key)
2130 1399 : CALL section_release(print_key)
2131 :
2132 : ! Density Matrix in CSR format
2133 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
2134 : description="Write the density matrix in CSR format into a file.", &
2135 1399 : print_level=debug_print_level, filename="")
2136 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
2137 : description="Threshold on the absolute value of the elements to be printed out. "// &
2138 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
2139 : "if the block contains at least one non-zero element.", &
2140 : usage="THRESHOLD {real}", &
2141 : repeats=.FALSE., &
2142 1399 : default_r_val=0.0_dp)
2143 1399 : CALL section_add_keyword(print_key, keyword)
2144 1399 : CALL keyword_release(keyword)
2145 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
2146 : description="Print only the upper triangular part of the matrix. ", &
2147 : usage="UPPER_TRIANGULAR {logical}", &
2148 : repeats=.FALSE., &
2149 : default_l_val=.FALSE., &
2150 1399 : lone_keyword_l_val=.TRUE.)
2151 1399 : CALL section_add_keyword(print_key, keyword)
2152 1399 : CALL keyword_release(keyword)
2153 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
2154 : description="Whether or not to generate the file in a binary format. ", &
2155 : usage="BINARY {logical}", &
2156 : repeats=.FALSE., &
2157 : default_l_val=.FALSE., &
2158 1399 : lone_keyword_l_val=.TRUE.)
2159 1399 : CALL section_add_keyword(print_key, keyword)
2160 1399 : CALL keyword_release(keyword)
2161 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2162 : description="Print the density matrix in real-space instead of k-space.. ", &
2163 : usage="REAL_SPACE {logical}", &
2164 : repeats=.FALSE., &
2165 : default_l_val=.FALSE., &
2166 1399 : lone_keyword_l_val=.TRUE.)
2167 1399 : CALL section_add_keyword(print_key, keyword)
2168 1399 : CALL keyword_release(keyword)
2169 1399 : CALL section_add_subsection(section, print_key)
2170 1399 : CALL section_release(print_key)
2171 :
2172 : ! interaction adjacency matrix
2173 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2174 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2175 : "interaction between atoms (according to overlapping basis functions). The "// &
2176 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2177 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2178 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2179 1399 : print_level=debug_print_level, filename="")
2180 1399 : CALL section_add_subsection(section, print_key)
2181 1399 : CALL section_release(print_key)
2182 :
2183 : ! Xray diffraction
2184 : CALL cp_print_key_section_create( &
2185 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2186 : description="Calculate and print the coherent X-ray "// &
2187 : "diffraction spectrum", &
2188 : print_level=debug_print_level, &
2189 : filename="", &
2190 4197 : citations=[Krack2000, Krack2002])
2191 : CALL keyword_create( &
2192 : keyword, __LOCATION__, &
2193 : name="Q_MAX", &
2194 : variants=["Q_MAXIMUM"], &
2195 : description="Maximum Q value calculated for the spectrum", &
2196 : usage="Q_MAX {real}", &
2197 : repeats=.FALSE., &
2198 : n_var=1, &
2199 : type_of_var=real_t, &
2200 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2201 : unit_str="angstrom^-1"), &
2202 2798 : unit_str="angstrom^-1")
2203 1399 : CALL section_add_keyword(print_key, keyword)
2204 1399 : CALL keyword_release(keyword)
2205 1399 : CALL section_add_subsection(section, print_key)
2206 1399 : CALL section_release(print_key)
2207 :
2208 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2209 : description="Calculate and print the electric field gradients "// &
2210 : "at atomic positions", &
2211 : print_level=debug_print_level, &
2212 1399 : filename="__STD_OUT__")
2213 :
2214 : CALL keyword_create(keyword, __LOCATION__, &
2215 : name="INTERPOLATION", &
2216 : description="Use interpolation method from real space grid", &
2217 : usage="INTERPOLATION {logical}", &
2218 : repeats=.FALSE., &
2219 : n_var=1, &
2220 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2221 1399 : CALL section_add_keyword(print_key, keyword)
2222 1399 : CALL keyword_release(keyword)
2223 :
2224 : CALL keyword_create(keyword, __LOCATION__, &
2225 : name="GSPACE_SMOOTHING", &
2226 : description="Use a G-space smoothing function", &
2227 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2228 : repeats=.FALSE., &
2229 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2230 1399 : type_of_var=real_t)
2231 1399 : CALL section_add_keyword(print_key, keyword)
2232 1399 : CALL keyword_release(keyword)
2233 :
2234 : CALL keyword_create(keyword, __LOCATION__, &
2235 : name="DEBUG", &
2236 : description="Print additional debug output", &
2237 : usage="DEBUG {logical}", &
2238 : repeats=.FALSE., &
2239 : n_var=1, &
2240 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2241 1399 : CALL section_add_keyword(print_key, keyword)
2242 1399 : CALL keyword_release(keyword)
2243 :
2244 1399 : CALL create_gspace_interp_section(subsection)
2245 1399 : CALL section_add_subsection(print_key, subsection)
2246 1399 : CALL section_release(subsection)
2247 :
2248 1399 : CALL section_add_subsection(section, print_key)
2249 1399 : CALL section_release(print_key)
2250 :
2251 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2252 : description="Print the two quantities needed in the basis molopt generation:"// &
2253 : " total energy and condition number of the overlap matrix (S matrix)", &
2254 : print_level=debug_print_level, &
2255 1399 : filename="__STD_OUT__")
2256 1399 : CALL section_add_subsection(section, print_key)
2257 1399 : CALL section_release(print_key)
2258 :
2259 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2260 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2261 : " at atomic positions", &
2262 : print_level=debug_print_level, &
2263 1399 : filename="__STD_OUT__")
2264 :
2265 : CALL keyword_create(keyword, __LOCATION__, &
2266 : name="INTERACTION_RADIUS", &
2267 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2268 : usage="INTERACTION_RADIUS radius {real}", &
2269 : repeats=.FALSE., &
2270 : n_var=1, default_r_val=10._dp, &
2271 1399 : type_of_var=real_t)
2272 1399 : CALL section_add_keyword(print_key, keyword)
2273 1399 : CALL keyword_release(keyword)
2274 :
2275 1399 : CALL section_add_subsection(section, print_key)
2276 1399 : CALL section_release(print_key)
2277 :
2278 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2279 : description="Optimize the exponents of the LRI basis set", &
2280 : print_level=low_print_level, &
2281 1399 : filename="OPTIMIZED_LRI_BASIS")
2282 1399 : CALL section_add_subsection(section, print_key)
2283 1399 : CALL section_release(print_key)
2284 :
2285 : CALL cp_print_key_section_create( &
2286 : print_key, __LOCATION__, name="PLUS_U", &
2287 : description="Controls the printing for the DFT+U methods", &
2288 : print_level=high_print_level, &
2289 : filename="__STD_OUT__", &
2290 : each_iter_names=s2a("QS_SCF"), &
2291 : each_iter_values=[0], &
2292 4197 : citations=[Dudarev1997, Dudarev1998])
2293 1399 : CALL section_add_subsection(section, print_key)
2294 1399 : CALL section_release(print_key)
2295 :
2296 : CALL cp_print_key_section_create( &
2297 : print_key, __LOCATION__, name="CHARGEMOL", &
2298 : description="Write .wfx input file for Chargemol", &
2299 : print_level=debug_print_level + 1, &
2300 : filename="CHARGEMOL", &
2301 1399 : add_last=add_last_numeric)
2302 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2303 : description="Specifies the maximum number of backup copies.", &
2304 : usage="BACKUP_COPIES {int}", &
2305 1399 : default_i_val=1)
2306 1399 : CALL section_add_keyword(print_key, keyword)
2307 1399 : CALL keyword_release(keyword)
2308 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2309 : description="Write information about cell periodicity.", &
2310 : usage="PERIODIC {LOGICAL}", &
2311 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2312 1399 : CALL section_add_keyword(print_key, keyword)
2313 1399 : CALL keyword_release(keyword)
2314 1399 : CALL section_add_subsection(section, print_key)
2315 1399 : CALL section_release(print_key)
2316 :
2317 : CALL cp_print_key_section_create( &
2318 : print_key, __LOCATION__, name="SCCS", &
2319 : description="Controls the printing for the SCCS models", &
2320 : print_level=high_print_level, &
2321 : filename="__STD_OUT__", &
2322 : each_iter_names=s2a("QS_SCF"), &
2323 : each_iter_values=[0], &
2324 5596 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2325 :
2326 1399 : NULLIFY (sub_print_key)
2327 :
2328 : CALL cp_print_key_section_create( &
2329 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2330 : description="Controls the printing of the cube files with "// &
2331 : "the norm of the density gradient |∇ρ| "// &
2332 : "used by the SCCS model.", &
2333 : print_level=debug_print_level, &
2334 : filename="", &
2335 : each_iter_names=s2a("QS_SCF"), &
2336 1399 : each_iter_values=[0])
2337 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2338 : description="The stride (X,Y,Z) used to write the cube file "// &
2339 : "(larger values result in smaller cube files). You can provide 3 "// &
2340 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2341 : n_var=-1, &
2342 : default_i_vals=[2, 2, 2], &
2343 : type_of_var=integer_t, &
2344 1399 : repeats=.FALSE.)
2345 1399 : CALL section_add_keyword(sub_print_key, keyword)
2346 1399 : CALL keyword_release(keyword)
2347 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2348 : description="Append the cube files when they already exist", &
2349 : default_l_val=.FALSE., &
2350 : lone_keyword_l_val=.TRUE., &
2351 1399 : repeats=.FALSE.)
2352 1399 : CALL section_add_keyword(sub_print_key, keyword)
2353 1399 : CALL keyword_release(keyword)
2354 1399 : CALL section_add_subsection(print_key, sub_print_key)
2355 1399 : CALL section_release(sub_print_key)
2356 :
2357 : CALL cp_print_key_section_create( &
2358 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2359 : description="Controls the printing of the cube files with "// &
2360 : "the dielectric function used by the SCCS model. "// &
2361 : "This function determines the cavity formed by a solute in "// &
2362 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2363 : print_level=debug_print_level, &
2364 : filename="", &
2365 : each_iter_names=s2a("QS_SCF"), &
2366 : each_iter_values=[0], &
2367 5596 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2368 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2369 : description="The stride (X,Y,Z) used to write the cube file "// &
2370 : "(larger values result in smaller cube files). You can provide 3 "// &
2371 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2372 : n_var=-1, &
2373 : default_i_vals=[2, 2, 2], &
2374 : type_of_var=integer_t, &
2375 1399 : repeats=.FALSE.)
2376 1399 : CALL section_add_keyword(sub_print_key, keyword)
2377 1399 : CALL keyword_release(keyword)
2378 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2379 : description="Append the cube files when they already exist", &
2380 : default_l_val=.FALSE., &
2381 : lone_keyword_l_val=.TRUE., &
2382 1399 : repeats=.FALSE.)
2383 1399 : CALL section_add_keyword(sub_print_key, keyword)
2384 1399 : CALL keyword_release(keyword)
2385 1399 : CALL section_add_subsection(print_key, sub_print_key)
2386 1399 : CALL section_release(sub_print_key)
2387 :
2388 : CALL cp_print_key_section_create( &
2389 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2390 : description="Controls the printing of the cube files with the "// &
2391 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2392 : print_level=debug_print_level, &
2393 : filename="", &
2394 : each_iter_names=s2a("QS_SCF"), &
2395 : each_iter_values=[0], &
2396 5596 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2397 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2398 : description="The stride (X,Y,Z) used to write the cube file "// &
2399 : "(larger values result in smaller cube files). You can provide 3 "// &
2400 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2401 : n_var=-1, &
2402 : default_i_vals=[2, 2, 2], &
2403 : type_of_var=integer_t, &
2404 1399 : repeats=.FALSE.)
2405 1399 : CALL section_add_keyword(sub_print_key, keyword)
2406 1399 : CALL keyword_release(keyword)
2407 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2408 : description="Append the cube files when they already exist", &
2409 : default_l_val=.FALSE., &
2410 : lone_keyword_l_val=.TRUE., &
2411 1399 : repeats=.FALSE.)
2412 1399 : CALL section_add_keyword(sub_print_key, keyword)
2413 1399 : CALL keyword_release(keyword)
2414 1399 : CALL section_add_subsection(print_key, sub_print_key)
2415 1399 : CALL section_release(sub_print_key)
2416 :
2417 : CALL cp_print_key_section_create( &
2418 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2419 : description="Controls the printing of the cube files with the "// &
2420 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2421 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2422 : print_level=debug_print_level, &
2423 : filename="", &
2424 : each_iter_names=s2a("QS_SCF"), &
2425 : each_iter_values=[0], &
2426 5596 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2427 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2428 : description="The stride (X,Y,Z) used to write the cube file "// &
2429 : "(larger values result in smaller cube files). You can provide 3 "// &
2430 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2431 : n_var=-1, &
2432 : default_i_vals=[2, 2, 2], &
2433 : type_of_var=integer_t, &
2434 1399 : repeats=.FALSE.)
2435 1399 : CALL section_add_keyword(sub_print_key, keyword)
2436 1399 : CALL keyword_release(keyword)
2437 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2438 : description="Append the cube files when they already exist", &
2439 : default_l_val=.FALSE., &
2440 : lone_keyword_l_val=.TRUE., &
2441 1399 : repeats=.FALSE.)
2442 1399 : CALL section_add_keyword(sub_print_key, keyword)
2443 1399 : CALL keyword_release(keyword)
2444 1399 : CALL section_add_subsection(print_key, sub_print_key)
2445 1399 : CALL section_release(sub_print_key)
2446 :
2447 : CALL cp_print_key_section_create( &
2448 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2449 : description="Controls the printing of the cube files with the "// &
2450 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2451 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2452 : print_level=debug_print_level, &
2453 : filename="", &
2454 : each_iter_names=s2a("QS_SCF"), &
2455 : each_iter_values=[0], &
2456 5596 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2457 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2458 : description="The stride (X,Y,Z) used to write the cube file "// &
2459 : "(larger values result in smaller cube files). You can provide 3 "// &
2460 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2461 : n_var=-1, &
2462 : default_i_vals=[2, 2, 2], &
2463 : type_of_var=integer_t, &
2464 1399 : repeats=.FALSE.)
2465 1399 : CALL section_add_keyword(sub_print_key, keyword)
2466 1399 : CALL keyword_release(keyword)
2467 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2468 : description="Append the cube files when they already exist", &
2469 : default_l_val=.FALSE., &
2470 : lone_keyword_l_val=.TRUE., &
2471 1399 : repeats=.FALSE.)
2472 1399 : CALL section_add_keyword(sub_print_key, keyword)
2473 1399 : CALL keyword_release(keyword)
2474 1399 : CALL section_add_subsection(print_key, sub_print_key)
2475 1399 : CALL section_release(sub_print_key)
2476 :
2477 1399 : CALL section_add_subsection(section, print_key)
2478 1399 : CALL section_release(print_key)
2479 :
2480 1399 : END SUBROUTINE create_print_dft_section
2481 :
2482 : ! **************************************************************************************************
2483 : !> \brief ...
2484 : !> \param section ...
2485 : !> \author JGH
2486 : ! **************************************************************************************************
2487 1399 : SUBROUTINE create_bandstructure_section(section)
2488 : TYPE(section_type), POINTER :: section
2489 :
2490 : TYPE(keyword_type), POINTER :: keyword
2491 : TYPE(section_type), POINTER :: subsection
2492 :
2493 1399 : CPASSERT(.NOT. ASSOCIATED(section))
2494 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2495 : description="Specifies the k-points used in band structure calculation.", &
2496 1399 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2497 :
2498 1399 : NULLIFY (keyword)
2499 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2500 : description="File name used for band structure", &
2501 : usage="FILE_NAME <filename>", default_c_val="", &
2502 1399 : type_of_var=char_t, n_var=1)
2503 1399 : CALL section_add_keyword(section, keyword)
2504 1399 : CALL keyword_release(keyword)
2505 :
2506 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2507 : variants=["ADDED_BANDS"], &
2508 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2509 2798 : default_i_val=0)
2510 1399 : CALL section_add_keyword(section, keyword)
2511 1399 : CALL keyword_release(keyword)
2512 :
2513 1399 : NULLIFY (subsection)
2514 1399 : CALL create_kpoint_set_section(subsection)
2515 1399 : CALL section_add_subsection(section, subsection)
2516 1399 : CALL section_release(subsection)
2517 :
2518 1399 : END SUBROUTINE create_bandstructure_section
2519 :
2520 4197 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2521 : TYPE(section_type), POINTER :: print_key
2522 :
2523 : TYPE(keyword_type), POINTER :: keyword
2524 4197 : NULLIFY (keyword)
2525 :
2526 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2527 : description="Filename extension for openPMD files, including the dot and "// &
2528 : "(for optionally activating file encoding) a file expansion pattern.", &
2529 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2530 4197 : type_of_var=char_t)
2531 4197 : CALL section_add_keyword(print_key, keyword)
2532 4197 : CALL keyword_release(keyword)
2533 :
2534 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2535 : description="Inline runtime config for openPMD output. Note that inline "// &
2536 : "specifications are subject to restrictions imposed by the input "// &
2537 : "file format, making this option useful only for very simple use cases. "// &
2538 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2539 4197 : default_c_val="{}", type_of_var=char_t)
2540 4197 : CALL section_add_keyword(print_key, keyword)
2541 4197 : CALL keyword_release(keyword)
2542 :
2543 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2544 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2545 4197 : type_of_var=char_t)
2546 4197 : CALL section_add_keyword(print_key, keyword)
2547 4197 : CALL keyword_release(keyword)
2548 :
2549 4197 : END SUBROUTINE add_generic_openpmd_arguments
2550 :
2551 : ! **************************************************************************************************
2552 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2553 : !> \param print_key ...
2554 : ! **************************************************************************************************
2555 2798 : SUBROUTINE create_mo_section( &
2556 : print_key, section_name, description, stride_default, stride_usage, &
2557 : print_level, do_write_keyname)
2558 :
2559 : TYPE(section_type), POINTER :: print_key
2560 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2561 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2562 : INTEGER, INTENT(IN) :: print_level
2563 :
2564 : TYPE(keyword_type), POINTER :: keyword
2565 :
2566 2798 : NULLIFY (keyword)
2567 :
2568 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2569 : description="Controls the printing of the molecular orbitals (MOs) as " &
2570 : //TRIM(ADJUSTL(description))// &
2571 : " files."// &
2572 : " It can be used during a Real Time calculation to print the MOs."// &
2573 : " In this case, the density corresponding to the time dependent MO is printed"// &
2574 : " instead of the wave-function.", &
2575 2798 : print_level=print_level, filename="")
2576 :
2577 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2578 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2579 : "(larger values result in smaller "// &
2580 : TRIM(ADJUSTL(description))// &
2581 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2582 : " 1 number valid for all components.", &
2583 2798 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2584 2798 : CALL section_add_keyword(print_key, keyword)
2585 2798 : CALL keyword_release(keyword)
2586 :
2587 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2588 : description="If the MO " &
2589 : //TRIM(ADJUSTL(description)) &
2590 : //" file should be written. If false, the eigenvalues are still computed."// &
2591 : " Can also be useful in combination with STM calculations", &
2592 2798 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2593 2798 : CALL section_add_keyword(print_key, keyword)
2594 2798 : CALL keyword_release(keyword)
2595 :
2596 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2597 : description="If the printkey is activated controls the number of lumos"// &
2598 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2599 2798 : default_i_val=0)
2600 2798 : CALL section_add_keyword(print_key, keyword)
2601 2798 : CALL keyword_release(keyword)
2602 :
2603 : CALL keyword_create( &
2604 : keyword, __LOCATION__, name="nhomo", &
2605 : description="If the printkey is activated controls the number of homos that dumped as "// &
2606 : TRIM(ADJUSTL(description))// &
2607 : " (-1=all),"// &
2608 : " eigenvalues are always all dumped", &
2609 2798 : default_i_val=1)
2610 2798 : CALL section_add_keyword(print_key, keyword)
2611 2798 : CALL keyword_release(keyword)
2612 :
2613 : CALL keyword_create( &
2614 : keyword, __LOCATION__, name="homo_list", &
2615 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2616 : " eigenvalues are always all dumped. It overrides nhomo.", &
2617 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2618 2798 : n_var=-1, repeats=.TRUE.)
2619 2798 : CALL section_add_keyword(print_key, keyword)
2620 2798 : CALL keyword_release(keyword)
2621 :
2622 2798 : END SUBROUTINE create_mo_section
2623 :
2624 2798 : SUBROUTINE create_e_density_section( &
2625 : print_key, section_name, description, stride_default, &
2626 : stride_usage, print_level)
2627 :
2628 : TYPE(section_type), POINTER :: print_key
2629 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2630 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2631 : INTEGER, INTENT(IN) :: print_level
2632 :
2633 : TYPE(keyword_type), POINTER :: keyword
2634 :
2635 2798 : NULLIFY (keyword)
2636 :
2637 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2638 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2639 : "the electronic density and, for LSD calculations, the spin density.", &
2640 2798 : print_level=print_level, filename="")
2641 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2642 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2643 : "(larger values result in smaller "// &
2644 : TRIM(ADJUSTL(description))// &
2645 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2646 : " 1 number valid for all components.", &
2647 2798 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2648 2798 : CALL section_add_keyword(print_key, keyword)
2649 2798 : CALL keyword_release(keyword)
2650 :
2651 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2652 : description="Which parts of the density to include. In GAPW the electronic density "// &
2653 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2654 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2655 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2656 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2657 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2658 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2659 : "only contain the valence electron density.", &
2660 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2661 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2662 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2663 : "Print (hard+soft) density. Only has an effect "// &
2664 : "if PAW atoms are present. NOTE: The total "// &
2665 : "in real space might exhibit unphysical features "// &
2666 : "like spikes due to the finite and thus "// &
2667 : "truncated g vector", &
2668 : "Print only the soft density"), &
2669 : enum_i_vals=[e_dens_total_hard_approx, &
2670 : e_dens_total_density, &
2671 : e_dens_soft_density], &
2672 2798 : default_i_val=e_dens_total_hard_approx)
2673 2798 : CALL section_add_keyword(print_key, keyword)
2674 2798 : CALL keyword_release(keyword)
2675 :
2676 2798 : END SUBROUTINE create_e_density_section
2677 :
2678 : ! **************************************************************************************************
2679 : !> \brief Helper to create ELF print sections (cube or openPMD)
2680 : !> \param print_key section handle (output)
2681 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2682 : !> \param description Either "cube" or "openPMD", for the descriptions.
2683 : !> \param stride_default default stride values
2684 : !> \param stride_usage usage string for stride
2685 : !> \param print_level print level
2686 : !> \param filename output filename (empty string for default)
2687 2798 : SUBROUTINE create_elf_print_section( &
2688 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2689 :
2690 : TYPE(section_type), POINTER :: print_key
2691 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2692 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2693 : INTEGER, INTENT(IN) :: print_level
2694 : TYPE(keyword_type), POINTER :: keyword
2695 :
2696 2798 : NULLIFY (keyword)
2697 :
2698 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2699 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2700 : " files with the electron localization function (ELF). "// &
2701 : "Note that the value of ELF is defined between 0 and 1: "// &
2702 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2703 2798 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2704 :
2705 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2706 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2707 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2708 2798 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2709 2798 : CALL section_add_keyword(print_key, keyword)
2710 2798 : CALL keyword_release(keyword)
2711 :
2712 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2713 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2714 2798 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2715 2798 : CALL section_add_keyword(print_key, keyword)
2716 2798 : CALL keyword_release(keyword)
2717 2798 : END SUBROUTINE create_elf_print_section
2718 :
2719 : ! **************************************************************************************************
2720 : !> \brief Add projected-DOS related keywords to a DOS or XAS PDOS print section.
2721 : !> \param print_key print key section to add keywords to
2722 : !> \param xas_mode if true, add keywords for the XAS-specific standalone PDOS section
2723 : ! **************************************************************************************************
2724 5577 : SUBROUTINE add_dos_keywords(print_key, xas_mode)
2725 :
2726 : TYPE(section_type), POINTER :: print_key
2727 : LOGICAL, INTENT(IN) :: xas_mode
2728 :
2729 : TYPE(keyword_type), POINTER :: keyword
2730 : TYPE(section_type), POINTER :: broaden_subsection, pdos_section, subsection
2731 :
2732 5577 : NULLIFY (broaden_subsection, pdos_section, subsection)
2733 5577 : NULLIFY (keyword)
2734 :
2735 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2736 : description="Append the DOS/PDOS obtained at different iterations to the output file. "// &
2737 : "By default the file is overwritten", &
2738 5577 : usage="APPEND", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2739 5577 : CALL section_add_keyword(print_key, keyword)
2740 5577 : CALL keyword_release(keyword)
2741 :
2742 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2743 : description="Specify the number of digits used to print DOS/PDOS values.", &
2744 5577 : default_i_val=6)
2745 5577 : CALL section_add_keyword(print_key, keyword)
2746 5577 : CALL keyword_release(keyword)
2747 :
2748 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2749 : description="Energy spacing of the DOS/PDOS output grid.", &
2750 5577 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2751 5577 : CALL section_add_keyword(print_key, keyword)
2752 5577 : CALL keyword_release(keyword)
2753 :
2754 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
2755 : description="Number of unoccupied orbitals to include in the DOS/PDOS (-1=all). "// &
2756 : "For OT calculations, the requested virtual orbitals are generated after SCF using the "// &
2757 : "OT eigensolver. For diagonalization calculations, SCF%ADDED_MOS is increased if needed "// &
2758 : "to make the requested unoccupied orbitals available.", &
2759 5577 : usage="NLUMO integer", default_i_val=0)
2760 5577 : CALL section_add_keyword(print_key, keyword)
2761 5577 : CALL keyword_release(keyword)
2762 :
2763 5577 : IF (.NOT. xas_mode) THEN
2764 : CALL section_create(pdos_section, __LOCATION__, name="PDOS", &
2765 : description="Controls the printing of kind-resolved projected DOS.", &
2766 1399 : n_keywords=1, n_subsections=0)
2767 : ELSE
2768 4178 : pdos_section => print_key
2769 : END IF
2770 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2771 : description="Print out PDOS distinguishing all angular momentum components.", &
2772 5577 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2773 5577 : CALL section_add_keyword(pdos_section, keyword)
2774 5577 : CALL keyword_release(keyword)
2775 5577 : IF (.NOT. xas_mode) THEN
2776 1399 : CALL section_add_subsection(print_key, pdos_section)
2777 1399 : CALL section_release(pdos_section)
2778 : END IF
2779 :
2780 : CALL section_create(subsection, __LOCATION__, name="CURVE", &
2781 : description="Controls the printing of broadened DOS/PDOS curves.", &
2782 5577 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
2783 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_UNIT", &
2784 : description="Energy unit used for the printed DOS/PDOS energy axis. "// &
2785 : "Intensities are converted consistently to the selected energy unit.", &
2786 : usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
2787 : enum_c_vals=s2a("HARTREE", "EV"), &
2788 : enum_i_vals=[1, 2], &
2789 : enum_desc=s2a("Print energies in Hartree (a.u.).", &
2790 : "Print energies in electronvolt."), &
2791 5577 : default_i_val=1)
2792 5577 : CALL section_add_keyword(subsection, keyword)
2793 5577 : CALL keyword_release(keyword)
2794 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_ZERO", &
2795 : description="Reference energy used for the printed DOS/PDOS energy axis. "// &
2796 : "With AUTO, the Fermi energy is used if smearing is enabled or fractional "// &
2797 : "occupations are found; otherwise the highest occupied crystal orbital is used.", &
2798 : usage="ENERGY_ZERO AUTO", type_of_var=enum_t, &
2799 : enum_c_vals=s2a("AUTO", "ABSOLUTE", "FERMI", "HOCO"), &
2800 : enum_i_vals=[1, 2, 3, 4], &
2801 : enum_desc=s2a("Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.", &
2802 : "Print absolute orbital energies.", &
2803 : "Shift orbital energies by the Fermi energy.", &
2804 : "Shift orbital energies by the highest occupied crystal orbital."), &
2805 5577 : default_i_val=1)
2806 5577 : CALL section_add_keyword(subsection, keyword)
2807 5577 : CALL keyword_release(keyword)
2808 :
2809 : CALL section_create(broaden_subsection, __LOCATION__, name="BROADEN", &
2810 : description="Controls the line shape used for broadened DOS/PDOS curves.", &
2811 5577 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
2812 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
2813 : description="Type of broadening function used to produce the DOS/PDOS curve.", &
2814 : usage="TYPE GAUSSIAN", type_of_var=enum_t, &
2815 : enum_c_vals=s2a("GAUSSIAN", "LORENTZIAN", "PSEUDO_VOIGT"), &
2816 : enum_i_vals=[1, 2, 3], &
2817 : enum_desc=s2a("Use a Gaussian broadening function.", &
2818 : "Use a Lorentzian broadening function.", &
2819 : "Use a pseudo-Voigt mixture of Lorentzian and Gaussian functions."), &
2820 5577 : default_i_val=1)
2821 5577 : CALL section_add_keyword(broaden_subsection, keyword)
2822 5577 : CALL keyword_release(keyword)
2823 : CALL keyword_create(keyword, __LOCATION__, name="WIDTH", &
2824 : description="Full width at half maximum (FWHM) of the DOS/PDOS broadening function.", &
2825 : usage="WIDTH [eV] 0.1", type_of_var=real_t, &
2826 5577 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), unit_str="eV")
2827 5577 : CALL section_add_keyword(broaden_subsection, keyword)
2828 5577 : CALL keyword_release(keyword)
2829 : CALL keyword_create(keyword, __LOCATION__, name="VOIGT_MIXING", &
2830 : description="Lorentzian fraction of the pseudo-Voigt broadening function.", &
2831 5577 : usage="VOIGT_MIXING 0.5", type_of_var=real_t, default_r_val=0.5_dp)
2832 5577 : CALL section_add_keyword(broaden_subsection, keyword)
2833 5577 : CALL keyword_release(keyword)
2834 5577 : CALL section_add_subsection(subsection, broaden_subsection)
2835 5577 : CALL section_release(broaden_subsection)
2836 5577 : CALL section_add_subsection(print_key, subsection)
2837 5577 : CALL section_release(subsection)
2838 :
2839 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2840 : variants=["OUT_EACH_MO"], &
2841 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2842 11154 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2843 5577 : CALL section_add_keyword(print_key, keyword)
2844 5577 : CALL keyword_release(keyword)
2845 :
2846 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2847 : description="Controls the printing of local PDOS, projected on subsets"// &
2848 : " of atoms given through lists", &
2849 5577 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2850 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2851 : description="Print out PDOS distinguishing all angular momentum components.", &
2852 5577 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2853 5577 : CALL section_add_keyword(subsection, keyword)
2854 5577 : CALL keyword_release(keyword)
2855 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2856 : description="Specifies a list of indexes of atoms where to project the DOS", &
2857 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2858 5577 : n_var=-1, repeats=.TRUE.)
2859 5577 : CALL section_add_keyword(subsection, keyword)
2860 5577 : CALL keyword_release(keyword)
2861 5577 : CALL section_add_subsection(print_key, subsection)
2862 5577 : CALL section_release(subsection)
2863 :
2864 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2865 : description="Controls the printing of local PDOS, projected on 3D volume in real space, "// &
2866 : "the volume is defined in terms of position with respect to atoms in the lists", &
2867 5577 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2868 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2869 : description="Specifies a list of indexes of atoms used to define the real space volume", &
2870 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2871 5577 : n_var=-1, repeats=.TRUE.)
2872 5577 : CALL section_add_keyword(subsection, keyword)
2873 5577 : CALL keyword_release(keyword)
2874 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2875 : description="range of positions in Cartesian direction x: all grid points within "// &
2876 : "this range from at least one atom of the list are considered", &
2877 5577 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2878 5577 : CALL section_add_keyword(subsection, keyword)
2879 5577 : CALL keyword_release(keyword)
2880 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2881 : description="range of positions in Cartesian direction y: all grid points within "// &
2882 : "this range from at least one atom of the list are considered", &
2883 5577 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2884 5577 : CALL section_add_keyword(subsection, keyword)
2885 5577 : CALL keyword_release(keyword)
2886 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2887 : description="range of positions in Cartesian direction z: all grid points within "// &
2888 : "this range from at least one atom of the list are considered", &
2889 5577 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2890 5577 : CALL section_add_keyword(subsection, keyword)
2891 5577 : CALL keyword_release(keyword)
2892 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2893 : description="Only project states with the energy values in the given interval. "// &
2894 : "Default is all states.", &
2895 5577 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2896 5577 : CALL section_add_keyword(subsection, keyword)
2897 5577 : CALL keyword_release(keyword)
2898 5577 : CALL section_add_subsection(print_key, subsection)
2899 5577 : CALL section_release(subsection)
2900 :
2901 5577 : END SUBROUTINE add_dos_keywords
2902 :
2903 : ! **************************************************************************************************
2904 : !> \brief Create WANNIER90 print section.
2905 : !> \param print_key print key section to create
2906 : ! **************************************************************************************************
2907 1399 : SUBROUTINE create_wannier_section(print_key)
2908 :
2909 : TYPE(section_type), POINTER :: print_key
2910 :
2911 : TYPE(keyword_type), POINTER :: keyword
2912 :
2913 1399 : NULLIFY (keyword)
2914 :
2915 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2916 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2917 1399 : print_level=debug_print_level, common_iter_levels=1, filename="")
2918 :
2919 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2920 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2921 : usage="SEED_NAME filename", default_c_val="wannier90", &
2922 1399 : n_var=1, type_of_var=char_t)
2923 1399 : CALL section_add_keyword(print_key, keyword)
2924 1399 : CALL keyword_release(keyword)
2925 :
2926 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2927 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2928 1399 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2929 1399 : CALL section_add_keyword(print_key, keyword)
2930 1399 : CALL keyword_release(keyword)
2931 :
2932 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SOURCE", &
2933 : description="Select the k-point source for the Wannier90 export. MP_GRID keeps "// &
2934 : "the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses "// &
2935 : "the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or "// &
2936 : "explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry "// &
2937 : "reduction, the corresponding unreduced mesh is used for Wannier90 because "// &
2938 : "Wannier90 requires a complete mesh. NNKP reads explicit k-points and directed "// &
2939 : "overlap connections from NNKP_FILE, without a regular-mesh requirement. "// &
2940 : "WILSON generates and refines a surface of closed loops at the SCF potential. "// &
2941 : "TRIM generates four or eight time-reversal-invariant points for native parity analysis.", &
2942 : usage="KPOINTS_SOURCE MP_GRID", type_of_var=enum_t, &
2943 : enum_c_vals=s2a("MP_GRID", "SCF", "NNKP", "WILSON", "TRIM"), &
2944 : enum_i_vals=[0, 1, 2, 3, 4], &
2945 : enum_desc=s2a("Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.", &
2946 : "Use the full k-point mesh from DFT%KPOINTS.", &
2947 : "Read explicit k-points and connections from NNKP_FILE.", &
2948 : "Generate a family of closed Wilson loops.", &
2949 : "Generate TRIM and enable native inversion-parity analysis."), &
2950 1399 : default_i_val=0)
2951 1399 : CALL section_add_keyword(print_key, keyword)
2952 1399 : CALL keyword_release(keyword)
2953 :
2954 : CALL keyword_create(keyword, __LOCATION__, name="NNKP_FILE", &
2955 : description="Wannier90 nnkp file for KPOINTS_SOURCE NNKP. Required literal block names: "// &
2956 : "real_lattice (Angstrom), recip_lattice (2*pi/Angstrom), kpoints (fractional), "// &
2957 : "and nnkpts (nearest-neighbour point indices and reciprocal lattice shifts). Nonzero exclusions "// &
2958 : "in the file are unsupported; use EXCLUDE_BANDS in CP2K instead.", &
2959 : usage="NNKP_FILE loop.nnkp", default_c_val="wannier90.nnkp", &
2960 1399 : n_var=1, type_of_var=char_t)
2961 1399 : CALL section_add_keyword(print_key, keyword)
2962 1399 : CALL keyword_release(keyword)
2963 :
2964 : CALL keyword_create(keyword, __LOCATION__, name="SPIN_CHANNEL", &
2965 : description="Collinear spin channel exported to the Wannier90 files (1 or 2). "// &
2966 : "Each scalar export contains one channel. With SOC, use the restricted channel 1.", &
2967 1399 : usage="SPIN_CHANNEL 1", default_i_val=1)
2968 1399 : CALL section_add_keyword(print_key, keyword)
2969 1399 : CALL keyword_release(keyword)
2970 :
2971 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_LOOP", &
2972 : description="Compute native SVD-unitarized Wilson loops for NNKP connections. "// &
2973 : "Requires one directed neighbour per point and contiguous, closed loops. "// &
2974 : "Automatically enabled by KPOINTS_SOURCE WILSON.", default_l_val=.FALSE., &
2975 2798 : citations=[Gresch2017])
2976 1399 : CALL section_add_keyword(print_key, keyword)
2977 1399 : CALL keyword_release(keyword)
2978 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_MESH", &
2979 : description="Points per closed loop and number of transverse loops. "// &
2980 : "Only for KPOINTS_SOURCE WILSON; loops include both transverse endpoints.", &
2981 1399 : n_var=2, default_i_vals=[16, 9], type_of_var=integer_t)
2982 1399 : CALL section_add_keyword(print_key, keyword)
2983 1399 : CALL keyword_release(keyword)
2984 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_ORIGIN", &
2985 : description="Origin of Wilson surface in fractional reciprocal coordinates.", &
2986 1399 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t)
2987 1399 : CALL section_add_keyword(print_key, keyword)
2988 1399 : CALL keyword_release(keyword)
2989 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_DIRECTION", &
2990 : description="Integer reciprocal vector along each closed Wilson loop.", &
2991 1399 : n_var=3, default_i_vals=[1, 0, 0], type_of_var=integer_t)
2992 1399 : CALL section_add_keyword(print_key, keyword)
2993 1399 : CALL keyword_release(keyword)
2994 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_TRANSVERSE", &
2995 : description="Fractional reciprocal vector spanning the transverse surface. "// &
2996 : "For Z2 choose a time-reversal half-plane, e.g. 0 0.5 0.", &
2997 1399 : n_var=3, default_r_vals=[0.0_dp, 0.5_dp, 0.0_dp], type_of_var=real_t)
2998 1399 : CALL section_add_keyword(print_key, keyword)
2999 1399 : CALL keyword_release(keyword)
3000 : CALL keyword_create(keyword, __LOCATION__, name="Z2", &
3001 : description="Compute native largest-gap crossing parity on a WILSON half-surface. "// &
3002 : "Requires SOC, a nonmagnetic time-reversal-invariant Hamiltonian, an isolated "// &
3003 : "occupied subspace, and converged Wilson spectra. TIME_REVERSAL must be set.", &
3004 4197 : default_l_val=.FALSE., citations=[Soluyanov2011, Gresch2017])
3005 1399 : CALL section_add_keyword(print_key, keyword)
3006 1399 : CALL keyword_release(keyword)
3007 : CALL keyword_create(keyword, __LOCATION__, name="CHERN", &
3008 : description="Compute the native first Chern number from determinant Wilson winding. "// &
3009 : "Requires KPOINTS_SOURCE WILSON and a closed full surface with integer transverse "// &
3010 : "winding, e.g. WILSON_TRANSVERSE 0 1 0. Not compatible with Z2 half-surfaces. "// &
3011 : "The selected bands must be isolated; SOC and time reversal are not required.", &
3012 2798 : default_l_val=.FALSE., citations=[Gresch2017])
3013 1399 : CALL section_add_keyword(print_key, keyword)
3014 1399 : CALL keyword_release(keyword)
3015 : CALL keyword_create(keyword, __LOCATION__, name="PARITY", &
3016 : description="Compute native even/odd inversion irreps at explicit TRIM. Uses the Gaussian "// &
3017 : "AO metric, orbital parities, atom permutations and Bloch lattice phases. Validates the "// &
3018 : "selected representation and its energy commutator. No Z2Pack or Wannier fit is needed.", &
3019 1399 : default_l_val=.FALSE.)
3020 1399 : CALL section_add_keyword(print_key, keyword)
3021 1399 : CALL keyword_release(keyword)
3022 : CALL keyword_create(keyword, __LOCATION__, name="INVERSION_TQC", &
3023 : description="Enable PARITY and classify the inversion-subgroup symmetry signature of "// &
3024 : "the occupied spinor bands. Requires SOC and TIME_REVERSAL and all four/eight TRIM. "// &
3025 : "Reports Fu-Kane indices, 3D Z4, and an exact signed/nonnegative atomic EBR-signature test. "// &
3026 : "Not a full-space-group TQC classifier or a certificate of a bulk gap/trivial topology.", &
3027 1399 : default_l_val=.FALSE.)
3028 1399 : CALL section_add_keyword(print_key, keyword)
3029 1399 : CALL keyword_release(keyword)
3030 : CALL keyword_create(keyword, __LOCATION__, name="TQC_DIMENSION", &
3031 : description="Dimension of the inversion analysis: 2 uses the four kz=0 TRIM; "// &
3032 : "3 uses all eight TRIM of the supplied reciprocal cell. All cell directions must be periodic.", &
3033 1399 : default_i_val=3)
3034 1399 : CALL section_add_keyword(print_key, keyword)
3035 1399 : CALL keyword_release(keyword)
3036 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_ORIGIN", &
3037 : description="Inversion center in fractional direct-cell coordinates. The operation is "// &
3038 : "r -> 2*center-r. Atomic kinds, basis and the selected Hamiltonian subspace must be invariant.", &
3039 1399 : n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t)
3040 1399 : CALL section_add_keyword(print_key, keyword)
3041 1399 : CALL keyword_release(keyword)
3042 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_TOLERANCE", &
3043 : description="Tolerance for parity metric, subspace and character checks. Also used "// &
3044 : "as the inversion geometry tolerance in Bohr. Tighten with numerical convergence.", &
3045 1399 : default_r_val=1.e-6_dp)
3046 1399 : CALL section_add_keyword(print_key, keyword)
3047 1399 : CALL keyword_release(keyword)
3048 : CALL keyword_create(keyword, __LOCATION__, name="PARITY_ENERGY_TOL", &
3049 : description="Maximum projected symmetry/eigenvalue commutator in Hartree.", &
3050 1399 : default_r_val=1.e-6_dp)
3051 1399 : CALL section_add_keyword(print_key, keyword)
3052 1399 : CALL keyword_release(keyword)
3053 : CALL keyword_create(keyword, __LOCATION__, name="REQUIRE_GLOBAL_GAP", &
3054 : description="Require a positive sampled indirect gap above the lowest selected bands. "// &
3055 : "Unlike the direct subspace gap this tests a common energy interval over all sampled "// &
3056 : "points. A finite sampling does not prove a bulk gap. No per-point Fermi shifts are applied.", &
3057 1399 : default_l_val=.FALSE.)
3058 1399 : CALL section_add_keyword(print_key, keyword)
3059 1399 : CALL keyword_release(keyword)
3060 : CALL keyword_create(keyword, __LOCATION__, name="STATE_EXPORT", &
3061 : description="Export selected complex AO states, all eigenvalues and full contracted "// &
3062 : "Gaussian basis to SEED_NAME.topology for cross-geometry/phason overlaps. "// &
3063 : "Requires NNKP, WILSON or TRIM, uses atomic units, and can generate large files. "// &
3064 : "Spinor coefficients include second-variational SOC when enabled. "// &
3065 1399 : "No Wannier fit or Fermi-energy alignment is performed.", default_l_val=.FALSE.)
3066 1399 : CALL section_add_keyword(print_key, keyword)
3067 1399 : CALL keyword_release(keyword)
3068 : CALL keyword_create(keyword, __LOCATION__, name="TIME_REVERSAL", &
3069 : description="User confirmation that the Hamiltonian is time-reversal invariant. "// &
3070 : "Boundary Kramers degeneracy is additionally checked; it is not a proof of TR symmetry.", &
3071 1399 : default_l_val=.FALSE.)
3072 1399 : CALL section_add_keyword(print_key, keyword)
3073 1399 : CALL keyword_release(keyword)
3074 : CALL keyword_create(keyword, __LOCATION__, name="SOC", &
3075 : description="Second-variational pseudopotential SOC for explicit-loop exports. "// &
3076 : "Requires a restricted SCF and SOC-capable pseudopotentials. ADDED_MOS controls "// &
3077 : "the scalar basis; EXCLUDE_BANDS then refers to spinor bands. Converge ADDED_MOS.", &
3078 1399 : default_l_val=.FALSE.)
3079 1399 : CALL section_add_keyword(print_key, keyword)
3080 1399 : CALL keyword_release(keyword)
3081 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_MAX_REFINEMENT", &
3082 : description="Maximum joint doublings of loop and transverse resolution; at least "// &
3083 1399 : "one doubling is required for generated WILSON surfaces.", default_i_val=3)
3084 1399 : CALL section_add_keyword(print_key, keyword)
3085 1399 : CALL keyword_release(keyword)
3086 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_TOL", &
3087 : description="Tolerance of Wilson centres between successive meshes (reduced units).", &
3088 1399 : default_r_val=1.e-3_dp)
3089 1399 : CALL section_add_keyword(print_key, keyword)
3090 1399 : CALL keyword_release(keyword)
3091 : CALL keyword_create(keyword, __LOCATION__, name="WILSON_GAP_TOL", &
3092 : description="Minimum sampled separation from excluded bands in Hartree.", &
3093 1399 : default_r_val=1.e-7_dp)
3094 1399 : CALL section_add_keyword(print_key, keyword)
3095 1399 : CALL keyword_release(keyword)
3096 :
3097 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
3098 : description="Try to reuse the SCF k-point MO coefficients when KPOINTS_SOURCE SCF "// &
3099 : "is active. CP2K can directly reuse full SCF meshes, time-reversal partners, "// &
3100 : "non-degenerate atom/AO symmetry images, and atom/AO symmetry images whose "// &
3101 : "degenerate band subspaces are fully contained in the exported Wannier90 band "// &
3102 : "window. If the Wannier90 band window cuts through a degenerate subspace, CP2K "// &
3103 : "falls back to the historical full-mesh diagonalization.", &
3104 1399 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
3105 1399 : CALL section_add_keyword(print_key, keyword)
3106 1399 : CALL keyword_release(keyword)
3107 :
3108 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE_REUSE_SCF_MOS", &
3109 : description="When KPOINTS_SOURCE SCF and REUSE_SCF_MOS are active, first build a "// &
3110 : "full-mesh diagonalization reference and validate the reconstructed SCF MO "// &
3111 : "subspaces against it before writing Wannier90 files. This diagnostic option is "// &
3112 : "expensive and intended for development of symmetry-reconstructed Wannier90 "// &
3113 : "exports.", &
3114 1399 : usage="VALIDATE_REUSE_SCF_MOS T", default_l_val=.FALSE.)
3115 1399 : CALL section_add_keyword(print_key, keyword)
3116 1399 : CALL keyword_release(keyword)
3117 :
3118 : CALL keyword_create(keyword, __LOCATION__, name="USE_BLOCH_PHASES", &
3119 : description="Apply the CP2K Bloch-phase gauge to complete exported band subspaces "// &
3120 : "and write an explicit identity .amn projection file for Wannier90. It is only "// &
3121 : "valid when WANNIER_FUNCTIONS matches the number of exported bands; disentangled "// &
3122 : "Wannier90 calculations still need explicit projections.", &
3123 1399 : usage="USE_BLOCH_PHASES T", default_l_val=.FALSE.)
3124 1399 : CALL section_add_keyword(print_key, keyword)
3125 1399 : CALL keyword_release(keyword)
3126 :
3127 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
3128 : variants=["ADDED_BANDS"], &
3129 : description="Number of MOs/Bands added to the Band Structure calculation.", &
3130 2798 : default_i_val=0)
3131 1399 : CALL section_add_keyword(print_key, keyword)
3132 1399 : CALL keyword_release(keyword)
3133 :
3134 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
3135 : description="List of Bands excluded in the Wannier calculation.", &
3136 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
3137 1399 : type_of_var=integer_t)
3138 1399 : CALL section_add_keyword(print_key, keyword)
3139 1399 : CALL keyword_release(keyword)
3140 :
3141 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
3142 : description="Number of Wannier functions to be calculated. ", &
3143 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
3144 1399 : repeats=.TRUE., type_of_var=integer_t)
3145 1399 : CALL section_add_keyword(print_key, keyword)
3146 1399 : CALL keyword_release(keyword)
3147 :
3148 1399 : END SUBROUTINE create_wannier_section
3149 :
3150 : ! **************************************************************************************************
3151 : !> \brief ...
3152 : !> \param print_key ...
3153 : ! **************************************************************************************************
3154 1399 : SUBROUTINE create_stm_section(print_key)
3155 : TYPE(section_type), POINTER :: print_key
3156 :
3157 : TYPE(keyword_type), POINTER :: keyword
3158 :
3159 1399 : NULLIFY (keyword)
3160 :
3161 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
3162 : description="Controls the printing of cubes for the generation of STM images.", &
3163 1399 : print_level=debug_print_level, filename="")
3164 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3165 : description="The stride (X,Y,Z) used to write the cube file "// &
3166 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3167 : " 1 number valid for all components.", &
3168 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3169 1399 : CALL section_add_keyword(print_key, keyword)
3170 1399 : CALL keyword_release(keyword)
3171 :
3172 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
3173 : description="If the printkey is activated controls the number of additional lumos"// &
3174 : " that are computed to be able to reproduce STM images obtained"// &
3175 : " from positive bias (imaging unoccupied states)", &
3176 1399 : default_i_val=0)
3177 1399 : CALL section_add_keyword(print_key, keyword)
3178 1399 : CALL keyword_release(keyword)
3179 :
3180 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
3181 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
3182 : "Orbital densities are summed according to the bias energy. "// &
3183 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
3184 : "While positive values sum states in the range [EF,EF+bias[. "// &
3185 : "If positive biases are used, sufficiently many unoccupied stated "// &
3186 : "(see ADDED_MOS and NLUMO ) should be computed.", &
3187 1399 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
3188 1399 : CALL section_add_keyword(print_key, keyword)
3189 1399 : CALL keyword_release(keyword)
3190 :
3191 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
3192 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
3193 : repeats=.TRUE., &
3194 : default_i_val=orb_s, &
3195 : usage="TH_TORB s dz2", &
3196 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
3197 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
3198 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
3199 1399 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
3200 1399 : CALL section_add_keyword(print_key, keyword)
3201 1399 : CALL keyword_release(keyword)
3202 :
3203 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
3204 : description="By default the reference energy is the Fermi energy. In order to compare"// &
3205 : " with STS experiments, where specific energy ranges are addressed, here"// &
3206 : " one can set a different reference energy."// &
3207 : " The energy range is anyway controlled by the BIAS", &
3208 1399 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
3209 1399 : CALL section_add_keyword(print_key, keyword)
3210 1399 : CALL keyword_release(keyword)
3211 :
3212 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3213 : description="append the cube files when they already exist", &
3214 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3215 1399 : CALL section_add_keyword(print_key, keyword)
3216 1399 : CALL keyword_release(keyword)
3217 :
3218 1399 : END SUBROUTINE create_stm_section
3219 :
3220 : ! **************************************************************************************************
3221 : !> \brief ...
3222 : !> \param section ...
3223 : ! **************************************************************************************************
3224 1399 : SUBROUTINE create_wfn_mix_section(section)
3225 :
3226 : TYPE(section_type), POINTER :: section
3227 :
3228 : TYPE(keyword_type), POINTER :: keyword
3229 : TYPE(section_type), POINTER :: subsection
3230 :
3231 1399 : NULLIFY (subsection)
3232 1399 : NULLIFY (keyword)
3233 :
3234 1399 : CPASSERT(.NOT. ASSOCIATED(section))
3235 :
3236 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
3237 : description="A section that allows manipulation of the MO coeffs, "// &
3238 : "e.g. for changing a ground state into an excited state. "// &
3239 : "Starting from a copy of the original MOs, changes can be made "// &
3240 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
3241 : "This method is called after an SCF optimization or before an RTP run if "// &
3242 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
3243 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
3244 : "INITIAL_WFN=RESTART_WFN.", &
3245 1399 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3246 :
3247 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
3248 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
3249 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
3250 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
3251 : "keyword is not used.", &
3252 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3253 1399 : CALL section_add_keyword(section, keyword)
3254 1399 : CALL keyword_release(keyword)
3255 :
3256 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
3257 : description="Update a result MO with with a linear combination of original MOs."// &
3258 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
3259 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
3260 1399 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
3261 :
3262 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
3263 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
3264 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
3265 1399 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3266 1399 : CALL section_add_keyword(subsection, keyword)
3267 1399 : CALL keyword_release(keyword)
3268 :
3269 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
3270 : description="Specifies the MO according to "// &
3271 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3272 : "of MARK_STATES in MOLECULAR_STATES", &
3273 1399 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3274 1399 : CALL section_add_keyword(subsection, keyword)
3275 1399 : CALL keyword_release(keyword)
3276 :
3277 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
3278 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
3279 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
3280 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
3281 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3282 1399 : CALL section_add_keyword(subsection, keyword)
3283 1399 : CALL keyword_release(keyword)
3284 :
3285 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
3286 : description="Spin of the MO (y) to be modified.", &
3287 : enum_c_vals=s2a("Alpha", "Beta"), &
3288 : enum_i_vals=[1, 2], & ! direct index in array
3289 : default_i_val=1, &
3290 1399 : enum_desc=s2a("Majority spin", "Minority spin"))
3291 1399 : CALL section_add_keyword(subsection, keyword)
3292 1399 : CALL keyword_release(keyword)
3293 :
3294 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
3295 : description="Scaling factor of the result variable (a).", &
3296 1399 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
3297 1399 : CALL section_add_keyword(subsection, keyword)
3298 1399 : CALL keyword_release(keyword)
3299 :
3300 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
3301 : description="Index of the original MO (x). "// &
3302 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
3303 : "the highest MO and to 3 for the highest MO-2. "// &
3304 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
3305 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
3306 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
3307 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
3308 : "Do not set to zero or negative values.", &
3309 1399 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3310 1399 : CALL section_add_keyword(subsection, keyword)
3311 1399 : CALL keyword_release(keyword)
3312 :
3313 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
3314 : description="Specifies the MO according to "// &
3315 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3316 : "of MARK_STATES in MOLECULAR_STATES", &
3317 1399 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3318 1399 : CALL section_add_keyword(subsection, keyword)
3319 1399 : CALL keyword_release(keyword)
3320 :
3321 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
3322 : description="Spin of the MO (x) to be modified.", &
3323 : enum_c_vals=s2a("Alpha", "Beta"), &
3324 : enum_i_vals=[1, 2], & ! direct index in array
3325 : default_i_val=1, &
3326 1399 : enum_desc=s2a("Majority spin", "Minority spin"))
3327 1399 : CALL section_add_keyword(subsection, keyword)
3328 1399 : CALL keyword_release(keyword)
3329 :
3330 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
3331 : description="Scaling factor of the original variable (b).", &
3332 1399 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
3333 1399 : CALL section_add_keyword(subsection, keyword)
3334 1399 : CALL keyword_release(keyword)
3335 :
3336 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
3337 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
3338 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
3339 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
3340 : usage="ORIG_TYPE OCCUPIED", &
3341 : default_i_val=wfn_mix_orig_occ, &
3342 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
3343 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
3344 : "The original MO is taken from the result of additional MOs calculated a "// &
3345 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
3346 : "The orginal MO is from an external .wfn file. Use the keyword "// &
3347 : "ORIG_EXT_FILE_NAME to define its name."), &
3348 1399 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
3349 1399 : CALL section_add_keyword(subsection, keyword)
3350 1399 : CALL keyword_release(keyword)
3351 :
3352 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
3353 : description="Name of the wavefunction file to read the original MO from. "// &
3354 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
3355 : "If no file is specified, the run will crash. "// &
3356 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
3357 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
3358 : "from the SCF cycle.", &
3359 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
3360 1399 : default_lc_val="EMPTY")
3361 1399 : CALL section_add_keyword(subsection, keyword)
3362 1399 : CALL keyword_release(keyword)
3363 :
3364 1399 : CALL section_add_subsection(section, subsection)
3365 1399 : CALL section_release(subsection)
3366 :
3367 1399 : END SUBROUTINE create_wfn_mix_section
3368 :
3369 : ! **************************************************************************************************
3370 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
3371 : !> \param section the section to be created
3372 : !> \par History
3373 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
3374 : !> \author Mohammad Hossein Bani-Hashemian
3375 : ! **************************************************************************************************
3376 1399 : SUBROUTINE create_implicit_psolver_section(section)
3377 : TYPE(section_type), POINTER :: section
3378 :
3379 : TYPE(keyword_type), POINTER :: keyword
3380 : TYPE(section_type), POINTER :: print_key
3381 :
3382 1399 : CPASSERT(.NOT. ASSOCIATED(section))
3383 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
3384 : description="Controls printing of cube files for data from the implicit "// &
3385 : "(generalized) Poisson solver.", &
3386 : citations=[BaniHashemian2016], &
3387 2798 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
3388 :
3389 1399 : NULLIFY (keyword, print_key)
3390 :
3391 : ! dielectric constant function
3392 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
3393 : description="Controls the printing of a cube file with dielectric constant from "// &
3394 : "the implicit (generalized) Poisson solver.", &
3395 1399 : print_level=high_print_level, filename="")
3396 :
3397 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3398 : description="The stride (X,Y,Z) used to write the cube file "// &
3399 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3400 : " 1 number valid for all components.", &
3401 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3402 1399 : CALL section_add_keyword(print_key, keyword)
3403 1399 : CALL keyword_release(keyword)
3404 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3405 : description="append the cube files when they already exist", &
3406 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3407 1399 : CALL section_add_keyword(print_key, keyword)
3408 1399 : CALL keyword_release(keyword)
3409 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3410 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3411 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3412 1399 : CALL section_add_keyword(print_key, keyword)
3413 1399 : CALL keyword_release(keyword)
3414 :
3415 1399 : CALL section_add_subsection(section, print_key)
3416 1399 : CALL section_release(print_key)
3417 :
3418 : ! dirichlet type constraints
3419 : CALL cp_print_key_section_create( &
3420 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3421 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3422 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3423 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3424 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3425 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3426 : " switched off.", &
3427 1399 : print_level=high_print_level, filename="")
3428 :
3429 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3430 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3431 : "generates cube files as many as the total number of tiles.", &
3432 : usage="TILE_CUBES <logical>", &
3433 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3434 1399 : CALL section_add_keyword(print_key, keyword)
3435 1399 : CALL keyword_release(keyword)
3436 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3437 : description="The stride (X,Y,Z) used to write the cube file "// &
3438 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3439 : " 1 number valid for all components.", &
3440 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3441 1399 : CALL section_add_keyword(print_key, keyword)
3442 1399 : CALL keyword_release(keyword)
3443 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3444 : description="append the cube files when they already exist", &
3445 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3446 1399 : CALL section_add_keyword(print_key, keyword)
3447 1399 : CALL keyword_release(keyword)
3448 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3449 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3450 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3451 1399 : CALL section_add_keyword(print_key, keyword)
3452 1399 : CALL keyword_release(keyword)
3453 :
3454 1399 : CALL section_add_subsection(section, print_key)
3455 1399 : CALL section_release(print_key)
3456 :
3457 : ! charge introduced by Lagrange multipliers
3458 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3459 : description="Controls the printing of cube files with penalty charges induced to "// &
3460 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3461 1399 : print_level=high_print_level, filename="")
3462 :
3463 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3464 : description="The stride (X,Y,Z) used to write the cube file "// &
3465 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3466 : " 1 number valid for all components.", &
3467 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3468 1399 : CALL section_add_keyword(print_key, keyword)
3469 1399 : CALL keyword_release(keyword)
3470 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3471 : description="append the cube files when they already exist", &
3472 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3473 1399 : CALL section_add_keyword(print_key, keyword)
3474 1399 : CALL keyword_release(keyword)
3475 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3476 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3477 1399 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3478 1399 : CALL section_add_keyword(print_key, keyword)
3479 1399 : CALL keyword_release(keyword)
3480 :
3481 1399 : CALL section_add_subsection(section, print_key)
3482 1399 : CALL section_release(print_key)
3483 :
3484 1399 : END SUBROUTINE create_implicit_psolver_section
3485 :
3486 : ! **************************************************************************************************
3487 : !> \brief creates the interpolation section for the periodic QM/MM
3488 : !> \param section ...
3489 : !> \author tlaino
3490 : ! **************************************************************************************************
3491 1399 : SUBROUTINE create_gspace_interp_section(section)
3492 : TYPE(section_type), POINTER :: section
3493 :
3494 : TYPE(keyword_type), POINTER :: keyword
3495 : TYPE(section_type), POINTER :: print_key
3496 :
3497 1399 : CPASSERT(.NOT. ASSOCIATED(section))
3498 : CALL section_create(section, __LOCATION__, name="interpolator", &
3499 : description="controls the interpolation for the G-space term", &
3500 1399 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3501 :
3502 1399 : NULLIFY (keyword, print_key)
3503 :
3504 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3505 : description="the approximate inverse to use to get the starting point"// &
3506 : " for the linear solver of the spline3 methods", &
3507 : usage="aint_precond copy", &
3508 : default_i_val=precond_spl3_aint, &
3509 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3510 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3511 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3512 1399 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3513 1399 : CALL section_add_keyword(section, keyword)
3514 1399 : CALL keyword_release(keyword)
3515 :
3516 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3517 : description="The preconditioner used"// &
3518 : " for the linear solver of the spline3 methods", &
3519 : usage="precond copy", &
3520 : default_i_val=precond_spl3_3, &
3521 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3522 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3523 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3524 1399 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3525 1399 : CALL section_add_keyword(section, keyword)
3526 1399 : CALL keyword_release(keyword)
3527 :
3528 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3529 : description="accuracy on the solution for spline3 the interpolators", &
3530 1399 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3531 1399 : CALL section_add_keyword(section, keyword)
3532 1399 : CALL keyword_release(keyword)
3533 :
3534 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3535 : description="accuracy on the residual for spline3 the interpolators", &
3536 1399 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3537 1399 : CALL section_add_keyword(section, keyword)
3538 1399 : CALL keyword_release(keyword)
3539 :
3540 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3541 : variants=['maxiter'], &
3542 : description="the maximum number of iterations", &
3543 2798 : usage="max_iter 200", default_i_val=100)
3544 1399 : CALL section_add_keyword(section, keyword)
3545 1399 : CALL keyword_release(keyword)
3546 :
3547 1399 : NULLIFY (print_key)
3548 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3549 : description="if convergence information about the linear solver"// &
3550 : " of the spline methods should be printed", &
3551 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3552 : each_iter_values=[10], filename="__STD_OUT__", &
3553 1399 : add_last=add_last_numeric)
3554 1399 : CALL section_add_subsection(section, print_key)
3555 1399 : CALL section_release(print_key)
3556 :
3557 1399 : END SUBROUTINE create_gspace_interp_section
3558 :
3559 : END MODULE input_cp2k_print_dft
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