Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_frozen_method_nr, &
103 : wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : enum_t, &
149 : integer_t, &
150 : lchar_t, &
151 : logical_t, &
152 : real_t
153 : USE kinds, ONLY: dp
154 : USE kpoint_mo_dump, ONLY: mokp_ao_gto_basis, mokp_ao_overlap_matrix
155 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
156 : do_pw_grid_blocked_free, &
157 : do_pw_grid_blocked_true
158 : USE pw_spline_utils, ONLY: no_precond, &
159 : precond_spl3_1, &
160 : precond_spl3_2, &
161 : precond_spl3_3, &
162 : precond_spl3_aint, &
163 : precond_spl3_aint2
164 : USE qs_density_mixing_types, ONLY: create_mixing_section
165 : USE qs_fb_input, ONLY: create_filtermatrix_section
166 : USE qs_mom_types, ONLY: create_mom_section
167 : USE string_utilities, ONLY: s2a
168 :
169 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
170 :
171 : #include "./base/base_uses.f90"
172 :
173 : IMPLICIT NONE
174 : PRIVATE
175 :
176 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
177 :
178 : PUBLIC :: add_dos_keywords, create_print_dft_section
179 :
180 : CONTAINS
181 :
182 : ! **************************************************************************************************
183 : !> \brief Create the print dft section
184 : !> \param section the section to create
185 : !> \author teo
186 : ! **************************************************************************************************
187 10406 : SUBROUTINE create_print_dft_section(section)
188 : TYPE(section_type), POINTER :: section
189 :
190 : TYPE(keyword_type), POINTER :: keyword
191 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
192 :
193 10406 : CPASSERT(.NOT. ASSOCIATED(section))
194 : CALL section_create(section, __LOCATION__, name="PRINT", &
195 : description="Section of possible print options in DFT code.", &
196 10406 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
197 :
198 10406 : NULLIFY (print_key, keyword, subsection)
199 :
200 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
201 : description="Controls the printing of the banner of the MM program", &
202 10406 : print_level=silent_print_level, filename="__STD_OUT__")
203 10406 : CALL section_add_subsection(section, print_key)
204 10406 : CALL section_release(print_key)
205 :
206 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
207 : description="Controls the printing of a file with all basis sets used.", &
208 10406 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
209 10406 : CALL section_add_subsection(section, print_key)
210 10406 : CALL section_release(print_key)
211 :
212 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
213 : description="Controls the printing of the kinetic energy", &
214 10406 : print_level=high_print_level, filename="__STD_OUT__")
215 10406 : CALL section_add_subsection(section, print_key)
216 10406 : CALL section_release(print_key)
217 :
218 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
219 : description="Print all derivatives after the DFT calculation", &
220 10406 : print_level=high_print_level, filename="__STD_OUT__")
221 : CALL keyword_create(keyword, __LOCATION__, &
222 : name="ndigits", &
223 : description="Specify the number of digits used to print derivatives", &
224 10406 : default_i_val=6)
225 10406 : CALL section_add_keyword(print_key, keyword)
226 10406 : CALL keyword_release(keyword)
227 :
228 10406 : CALL section_add_subsection(section, print_key)
229 10406 : CALL section_release(print_key)
230 :
231 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
232 : description="Controls the printing of the neighbor lists", &
233 10406 : print_level=debug_print_level, filename="", unit_str="angstrom")
234 : CALL keyword_create(keyword, __LOCATION__, &
235 : name="sab_orb", &
236 : description="Activates the printing of the orbital "// &
237 : "orbital neighbor lists, "// &
238 : "i.e. the overlap neighbor lists", &
239 : default_l_val=.FALSE., &
240 10406 : lone_keyword_l_val=.TRUE.)
241 10406 : CALL section_add_keyword(print_key, keyword)
242 10406 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="sab_aux_fit", &
246 : description="Activates the printing of the orbital "// &
247 : "orbital neighbor lists wavefunction fitting basis, "// &
248 : "i.e. the overlap neighbor lists", &
249 : default_l_val=.FALSE., &
250 10406 : lone_keyword_l_val=.TRUE.)
251 10406 : CALL section_add_keyword(print_key, keyword)
252 10406 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, &
255 : name="sab_aux_fit_vs_orb", &
256 : description="Activates the printing of the orbital "// &
257 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
258 : "and the orbital basis, i.e. the overlap neighbor lists", &
259 : default_l_val=.FALSE., &
260 10406 : lone_keyword_l_val=.TRUE.)
261 10406 : CALL section_add_keyword(print_key, keyword)
262 10406 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, &
265 : name="sab_scp", &
266 : description="Activates the printing of the vdW SCP "// &
267 : "neighbor lists ", &
268 : default_l_val=.FALSE., &
269 10406 : lone_keyword_l_val=.TRUE.)
270 10406 : CALL section_add_keyword(print_key, keyword)
271 10406 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, &
274 : name="sab_vdw", &
275 : description="Activates the printing of the vdW "// &
276 : "neighbor lists (from DFT, DFTB, SE), "// &
277 : "i.e. the dispersion neighbor lists", &
278 : default_l_val=.FALSE., &
279 10406 : lone_keyword_l_val=.TRUE.)
280 10406 : CALL section_add_keyword(print_key, keyword)
281 10406 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, &
284 : name="sab_cn", &
285 : description="Activates the printing of the "// &
286 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
287 : default_l_val=.FALSE., &
288 10406 : lone_keyword_l_val=.TRUE.)
289 10406 : CALL section_add_keyword(print_key, keyword)
290 10406 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, &
293 : name="sac_ae", &
294 : description="Activates the printing of the orbital "// &
295 : "nuclear attraction neighbor lists (erfc potential)", &
296 : default_l_val=.FALSE., &
297 10406 : lone_keyword_l_val=.TRUE.)
298 10406 : CALL section_add_keyword(print_key, keyword)
299 10406 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, &
302 : name="sac_ppl", &
303 : description="Activates the printing of the orbital "// &
304 : "GTH-PPL neighbor lists (local part of the "// &
305 : "Goedecker-Teter-Hutter pseudo potentials)", &
306 : default_l_val=.FALSE., &
307 10406 : lone_keyword_l_val=.TRUE.)
308 10406 : CALL section_add_keyword(print_key, keyword)
309 10406 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, &
312 : name="sap_ppnl", &
313 : description="Activates the printing of the orbital "// &
314 : "GTH-PPNL neighbor lists (non-local part of the "// &
315 : "Goedecker-Teter-Hutter pseudo potentials)", &
316 : default_l_val=.FALSE., &
317 10406 : lone_keyword_l_val=.TRUE.)
318 10406 : CALL section_add_keyword(print_key, keyword)
319 10406 : CALL keyword_release(keyword)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, &
322 : name="sap_oce", &
323 : description="Activates the printing of the orbital "// &
324 : "PAW-projector neighbor lists (only GAPW)", &
325 : default_l_val=.FALSE., &
326 10406 : lone_keyword_l_val=.TRUE.)
327 10406 : CALL section_add_keyword(print_key, keyword)
328 10406 : CALL keyword_release(keyword)
329 :
330 : CALL keyword_create(keyword, __LOCATION__, &
331 : name="sab_se", &
332 : description="Activates the printing of the two-center "// &
333 : "neighbor lists for Coulomb type interactions in NDDO ", &
334 : default_l_val=.FALSE., &
335 10406 : lone_keyword_l_val=.TRUE.)
336 10406 : CALL section_add_keyword(print_key, keyword)
337 10406 : CALL keyword_release(keyword)
338 :
339 : CALL keyword_create(keyword, __LOCATION__, &
340 : name="sab_lrc", &
341 : description="Activates the printing of the long-range SE correction "// &
342 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
343 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
344 10406 : CALL section_add_keyword(print_key, keyword)
345 10406 : CALL keyword_release(keyword)
346 :
347 : CALL keyword_create(keyword, __LOCATION__, &
348 : name="sab_tbe", &
349 : description="Activates the printing of the DFTB Ewald "// &
350 : "neighbor lists ", &
351 : default_l_val=.FALSE., &
352 10406 : lone_keyword_l_val=.TRUE.)
353 10406 : CALL section_add_keyword(print_key, keyword)
354 10406 : CALL keyword_release(keyword)
355 :
356 : CALL keyword_create(keyword, __LOCATION__, &
357 : name="sab_xtbe", &
358 : description="Activates the printing of the xTB sr-Coulomb "// &
359 : "neighbor lists ", &
360 : default_l_val=.FALSE., &
361 10406 : lone_keyword_l_val=.TRUE.)
362 10406 : CALL section_add_keyword(print_key, keyword)
363 10406 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, &
366 : name="sab_core", &
367 : description="Activates the printing of core interaction "// &
368 : "neighbor lists ", &
369 : default_l_val=.FALSE., &
370 10406 : lone_keyword_l_val=.TRUE.)
371 10406 : CALL section_add_keyword(print_key, keyword)
372 10406 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, &
375 : name="sab_xb", &
376 : description="Activates the printing of XB interaction from (xTB) "// &
377 : "neighbor lists ", &
378 : default_l_val=.FALSE., &
379 10406 : lone_keyword_l_val=.TRUE.)
380 10406 : CALL section_add_keyword(print_key, keyword)
381 10406 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, &
384 : name="sab_xtb_nonbond", &
385 : description="Activates the printing of nonbonded interaction from (xTB) "// &
386 : "neighbor lists ", &
387 : default_l_val=.FALSE., &
388 10406 : lone_keyword_l_val=.TRUE.)
389 10406 : CALL section_add_keyword(print_key, keyword)
390 10406 : CALL keyword_release(keyword)
391 :
392 : CALL keyword_create(keyword, __LOCATION__, &
393 : name="soo_list", &
394 : description="Activates the printing of RI orbital-orbital "// &
395 : "neighbor lists ", &
396 : default_l_val=.FALSE., &
397 10406 : lone_keyword_l_val=.TRUE.)
398 10406 : CALL section_add_keyword(print_key, keyword)
399 10406 : CALL keyword_release(keyword)
400 :
401 : CALL keyword_create(keyword, __LOCATION__, &
402 : name="sip_list", &
403 : description="Activates the printing of RI basis-projector interaction "// &
404 : "neighbor lists ", &
405 : default_l_val=.FALSE., &
406 10406 : lone_keyword_l_val=.TRUE.)
407 10406 : CALL section_add_keyword(print_key, keyword)
408 10406 : CALL keyword_release(keyword)
409 :
410 : CALL keyword_create(keyword, __LOCATION__, &
411 : name="sab_cneo", &
412 : description="Activates the printing of the nuclear orbital "// &
413 : "nuclear repulsion neighbor lists (erfc potential)", &
414 : default_l_val=.FALSE., &
415 10406 : lone_keyword_l_val=.TRUE.)
416 10406 : CALL section_add_keyword(print_key, keyword)
417 10406 : CALL keyword_release(keyword)
418 :
419 10406 : CALL section_add_subsection(section, print_key)
420 10406 : CALL section_release(print_key)
421 :
422 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
423 : description="Activates the printing of the subcells used for the "// &
424 : "generation of neighbor lists.", unit_str="angstrom", &
425 10406 : print_level=high_print_level, filename="__STD_OUT__")
426 10406 : CALL section_add_subsection(section, print_key)
427 10406 : CALL section_release(print_key)
428 :
429 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
430 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
431 10406 : print_level=debug_print_level, filename="__STD_OUT__")
432 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
433 : description="Print only the matrix data, not the row and column headers", &
434 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 10406 : CALL section_add_keyword(print_key, keyword)
436 10406 : CALL keyword_release(keyword)
437 :
438 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
439 : description="Specify the number of digits used to print the AO matrices", &
440 10406 : default_i_val=6)
441 10406 : CALL section_add_keyword(print_key, keyword)
442 10406 : CALL keyword_release(keyword)
443 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
444 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
445 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
446 10406 : CALL section_add_keyword(print_key, keyword)
447 10406 : CALL keyword_release(keyword)
448 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
449 : description="If the printkey is activated controls the printing of the density (P) matrix", &
450 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 10406 : CALL section_add_keyword(print_key, keyword)
452 10406 : CALL keyword_release(keyword)
453 :
454 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
455 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
456 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
457 10406 : CALL section_add_keyword(print_key, keyword)
458 10406 : CALL keyword_release(keyword)
459 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
460 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
461 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
462 10406 : CALL section_add_keyword(print_key, keyword)
463 10406 : CALL keyword_release(keyword)
464 : CALL keyword_create( &
465 : keyword, __LOCATION__, name="MATRIX_VXC", &
466 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
467 : "Only the GGA part for GPW is printed", &
468 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
469 10406 : CALL section_add_keyword(print_key, keyword)
470 10406 : CALL keyword_release(keyword)
471 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
472 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
473 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
474 10406 : CALL section_add_keyword(print_key, keyword)
475 10406 : CALL keyword_release(keyword)
476 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
477 : description="If the printkey is activated controls the printing of the overlap matrix", &
478 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
479 10406 : CALL section_add_keyword(print_key, keyword)
480 10406 : CALL keyword_release(keyword)
481 :
482 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
483 : description="Controls the printing of the [H,r] commutator matrix", &
484 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
485 10406 : CALL section_add_keyword(print_key, keyword)
486 10406 : CALL keyword_release(keyword)
487 :
488 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
489 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
490 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
491 10406 : CALL section_add_keyword(print_key, keyword)
492 10406 : CALL keyword_release(keyword)
493 : CALL keyword_create( &
494 : keyword, __LOCATION__, name="PSO", &
495 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
496 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 10406 : CALL section_add_keyword(print_key, keyword)
498 10406 : CALL keyword_release(keyword)
499 : CALL keyword_create( &
500 : keyword, __LOCATION__, name="EFG", &
501 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
502 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
503 10406 : CALL section_add_keyword(print_key, keyword)
504 10406 : CALL keyword_release(keyword)
505 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
506 : description="If the printkey is activated controls the printing of the potential energy matrix", &
507 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
508 10406 : CALL section_add_keyword(print_key, keyword)
509 10406 : CALL keyword_release(keyword)
510 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
511 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
512 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
513 10406 : CALL section_add_keyword(print_key, keyword)
514 10406 : CALL keyword_release(keyword)
515 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
516 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
517 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
518 10406 : CALL section_add_keyword(print_key, keyword)
519 10406 : CALL keyword_release(keyword)
520 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
521 : description="If the printkey is activated controls the printing of the w matrix", &
522 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
523 10406 : CALL section_add_keyword(print_key, keyword)
524 10406 : CALL keyword_release(keyword)
525 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
526 : description="If the printkey is activated controls the printing of the w matrix", &
527 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
528 10406 : CALL section_add_keyword(print_key, keyword)
529 10406 : CALL keyword_release(keyword)
530 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
531 : description="If the printkey is activated controls the printing "// &
532 : "of derivatives (for the matrixes that support this)", &
533 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
534 10406 : CALL section_add_keyword(print_key, keyword)
535 10406 : CALL keyword_release(keyword)
536 10406 : CALL section_add_subsection(section, print_key)
537 10406 : CALL section_release(print_key)
538 :
539 : CALL cp_print_key_section_create( &
540 : print_key, __LOCATION__, "MO", &
541 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
542 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
543 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
544 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
545 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
546 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
547 10406 : print_level=high_print_level, filename="__STD_OUT__")
548 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
549 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
550 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
551 10406 : CALL section_add_keyword(print_key, keyword)
552 10406 : CALL keyword_release(keyword)
553 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN_OVERLAP", &
554 : description="Print the Cartesian overlap matrix in line with Cartesian MO coefficients.", &
555 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
556 10406 : CALL section_add_keyword(print_key, keyword)
557 10406 : CALL keyword_release(keyword)
558 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
559 : variants=s2a("EIGENVALUES", "EIGVALS"), &
560 : description="Print the MO energies (eigenvalues).", &
561 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
562 10406 : CALL section_add_keyword(print_key, keyword)
563 10406 : CALL keyword_release(keyword)
564 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
565 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
566 : description="Print the MO coefficients (eigenvectors).", &
567 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
568 10406 : CALL section_add_keyword(print_key, keyword)
569 10406 : CALL keyword_release(keyword)
570 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
571 : variants=s2a("OCCNUMS"), &
572 : description="Print the MO occupation numbers.", &
573 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
574 10406 : CALL section_add_keyword(print_key, keyword)
575 10406 : CALL keyword_release(keyword)
576 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
577 : variants=s2a("OCCNUMSTATS"), &
578 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
579 : " First logical toggles stats printing, first real is the occupied threshold.", &
580 : type_of_var=char_t, n_var=-1, &
581 : default_c_vals=[".FALSE.", "1.0E-6 "], &
582 : lone_keyword_c_vals=[".TRUE."], &
583 41624 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
584 10406 : CALL section_add_keyword(print_key, keyword)
585 10406 : CALL keyword_release(keyword)
586 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
587 : description="Specify the number of digits used to print the MO information.", &
588 10406 : default_i_val=6)
589 10406 : CALL section_add_keyword(print_key, keyword)
590 10406 : CALL keyword_release(keyword)
591 : CALL keyword_create(keyword, __LOCATION__, &
592 : name="MO_INDEX_RANGE", &
593 : variants=s2a("MO_RANGE", "RANGE"), &
594 : description="Print only the requested subset of MOs. The indices of the first and "// &
595 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
596 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
597 : repeats=.FALSE., &
598 : n_var=2, &
599 : type_of_var=integer_t, &
600 : default_i_vals=[0, 0], &
601 10406 : usage="MO_INDEX_RANGE 10 15")
602 10406 : CALL section_add_keyword(print_key, keyword)
603 10406 : CALL keyword_release(keyword)
604 10406 : CALL section_add_subsection(section, print_key)
605 10406 : CALL section_release(print_key)
606 :
607 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
608 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
609 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
610 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
611 : description="Unit for coordinates and cell in the MOLDEN file.", &
612 : usage="UNIT ANGSTROM", &
613 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
614 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
615 : enum_i_vals=[1, 2], &
616 10406 : default_i_val=1)
617 10406 : CALL section_add_keyword(print_key, keyword)
618 10406 : CALL keyword_release(keyword)
619 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
620 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
621 : usage="WRITE_CELL T", &
622 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
623 10406 : CALL section_add_keyword(print_key, keyword)
624 10406 : CALL keyword_release(keyword)
625 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
626 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
627 : usage="WRITE_PSEUDO T", &
628 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
629 10406 : CALL section_add_keyword(print_key, keyword)
630 10406 : CALL keyword_release(keyword)
631 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
632 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
633 : "setting their atomic number to zero.", &
634 : usage="MARK_GHOST T", &
635 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
636 10406 : CALL section_add_keyword(print_key, keyword)
637 10406 : CALL keyword_release(keyword)
638 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
639 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
640 : usage="NDIGITS {int}", &
641 10406 : default_i_val=3)
642 10406 : CALL section_add_keyword(print_key, keyword)
643 10406 : CALL keyword_release(keyword)
644 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
645 : description="Representation of Gaussian-type orbitals", &
646 : default_i_val=gto_spherical, &
647 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
648 : enum_desc=s2a( &
649 : "Cartesian Gaussian orbitals. Use with caution", &
650 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
651 10406 : enum_i_vals=[gto_cartesian, gto_spherical])
652 10406 : CALL section_add_keyword(print_key, keyword)
653 10406 : CALL keyword_release(keyword)
654 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
655 : description="Number of unoccupied orbitals to include in the Molden file. "// &
656 : "For OT calculations, the requested virtual orbitals are generated after "// &
657 : "SCF using the OT eigensolver. For diagonalization calculations, "// &
658 : "SCF%ADDED_MOS is increased if needed to make the requested unoccupied "// &
659 : "orbitals available. 0 means no virtual orbitals, -1 means all available.", &
660 : usage="NLUMO integer", &
661 10406 : default_i_val=0)
662 10406 : CALL section_add_keyword(print_key, keyword)
663 10406 : CALL keyword_release(keyword)
664 10406 : CALL section_add_subsection(section, print_key)
665 10406 : CALL section_release(print_key)
666 :
667 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
668 : description="Write k-point MO information to `.mokp` file. "// &
669 : "The information of cell and k-points is given at first. Then, "// &
670 : "the coefficients of molecular orbitals are always written, "// &
671 : "while users can choose whether to write GTO basis information "// &
672 : "or explicit overlap matrices through the `AO_EXPORT_TYPE` keyword.", &
673 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
674 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
675 : description="Unit for coordinates and cell in the .mokp file.", &
676 : usage="UNIT ANGSTROM", &
677 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
678 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
679 : enum_i_vals=[1, 2], &
680 10406 : default_i_val=1)
681 10406 : CALL section_add_keyword(print_key, keyword)
682 10406 : CALL keyword_release(keyword)
683 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
684 : description="Specifies the number of significant digits retained.", &
685 : usage="NDIGITS {int}", &
686 10406 : default_i_val=9)
687 10406 : CALL section_add_keyword(print_key, keyword)
688 10406 : CALL keyword_release(keyword)
689 : CALL keyword_create(keyword, __LOCATION__, name="AO_EXPORT_TYPE", &
690 : description="How AO information is provided for interpreting MO coefficients. "// &
691 : "GTO_BASIS writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
692 : "OVERLAP_MATRIX writes S(k) directly (larger file, ready to use).", &
693 : default_i_val=mokp_ao_gto_basis, &
694 : enum_c_vals=s2a("GTO_BASIS", "OVERLAP_MATRIX"), &
695 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
696 : "Write explicit overlap matrices S(k) for all k-points"), &
697 10406 : enum_i_vals=[mokp_ao_gto_basis, mokp_ao_overlap_matrix])
698 10406 : CALL section_add_keyword(print_key, keyword)
699 10406 : CALL keyword_release(keyword)
700 10406 : CALL section_add_subsection(section, print_key)
701 10406 : CALL section_release(print_key)
702 :
703 10406 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
704 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
705 : description="append the cube files when they already exist", &
706 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
707 10406 : CALL section_add_keyword(print_key, keyword)
708 10406 : CALL keyword_release(keyword)
709 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
710 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
711 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
712 10406 : CALL section_add_keyword(print_key, keyword)
713 10406 : CALL keyword_release(keyword)
714 10406 : CALL section_add_subsection(section, print_key)
715 10406 : CALL section_release(print_key)
716 :
717 : CALL create_mo_section( &
718 10406 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
719 10406 : CALL add_generic_openpmd_arguments(print_key)
720 10406 : CALL section_add_subsection(section, print_key)
721 10406 : CALL section_release(print_key)
722 :
723 10406 : CALL create_stm_section(print_key)
724 10406 : CALL section_add_subsection(section, print_key)
725 10406 : CALL section_release(print_key)
726 :
727 10406 : CALL create_wfn_mix_section(subsection)
728 10406 : CALL section_add_subsection(section, subsection)
729 10406 : CALL section_release(subsection)
730 :
731 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
732 : description="Write a TREXIO file to disk.", &
733 10406 : n_keywords=4, n_subsections=0, repeats=.FALSE.)
734 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
735 : description="Body of Filename for the trexio file.", &
736 : usage="FILENAME {name}", default_c_val="TREXIO", &
737 10406 : type_of_var=char_t)
738 10406 : CALL section_add_keyword(subsection, keyword)
739 10406 : CALL keyword_release(keyword)
740 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
741 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
742 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
743 10406 : CALL section_add_keyword(subsection, keyword)
744 10406 : CALL keyword_release(keyword)
745 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
746 : description="For symmetry-reduced k-point SCF calculations, export MOs on the "// &
747 : "full unreduced k-point grid instead of the irreducible grid.", &
748 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.FALSE., &
749 10406 : lone_keyword_l_val=.TRUE.)
750 10406 : CALL section_add_keyword(subsection, keyword)
751 10406 : CALL keyword_release(keyword)
752 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
753 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
754 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
755 : "a full-grid diagonalization.", &
756 10406 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
757 10406 : CALL section_add_keyword(subsection, keyword)
758 10406 : CALL keyword_release(keyword)
759 10406 : CALL section_add_subsection(section, subsection)
760 10406 : CALL section_release(subsection)
761 :
762 : CALL section_create(subsection, __LOCATION__, name="CASINO", &
763 : description="Write a CASINO gwfn.data file to disk.", &
764 10406 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
765 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
766 : description="Filename for the CASINO gwfn.data file.", &
767 : usage="FILENAME {name}", default_c_val="gwfn.data", &
768 10406 : type_of_var=char_t)
769 10406 : CALL section_add_keyword(subsection, keyword)
770 10406 : CALL keyword_release(keyword)
771 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KPOINT_REAL", &
772 : description="Tolerance for detecting Gamma/BZ-edge k-points with real orbitals.", &
773 10406 : usage="EPS_KPOINT_REAL 1.0E-10", default_r_val=1.0E-10_dp)
774 10406 : CALL section_add_keyword(subsection, keyword)
775 10406 : CALL keyword_release(keyword)
776 : CALL keyword_create(keyword, __LOCATION__, name="FULL_KPOINT_GRID", &
777 : description="For symmetry-reduced k-point SCF calculations, export orbitals on the "// &
778 : "full unreduced k-point grid required by CASINO.", &
779 : usage="FULL_KPOINT_GRID <LOGICAL>", default_l_val=.TRUE., &
780 10406 : lone_keyword_l_val=.TRUE.)
781 10406 : CALL section_add_keyword(subsection, keyword)
782 10406 : CALL keyword_release(keyword)
783 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
784 : description="When FULL_KPOINT_GRID is active, try to reconstruct the full-grid "// &
785 : "MO coefficients from the symmetry-reduced SCF orbitals before falling back to "// &
786 : "a full-grid diagonalization.", &
787 10406 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
788 10406 : CALL section_add_keyword(subsection, keyword)
789 10406 : CALL keyword_release(keyword)
790 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDOPOTENTIALS", &
791 : description="Write CASINO *_pp.data files for CP2K semilocal ECP potentials. "// &
792 : "GTH pseudopotentials are marked in gwfn.data, but require externally supplied "// &
793 : "CASINO pseudopotential files.", &
794 : usage="WRITE_PSEUDOPOTENTIALS T", default_l_val=.TRUE., &
795 10406 : lone_keyword_l_val=.TRUE.)
796 10406 : CALL section_add_keyword(subsection, keyword)
797 10406 : CALL keyword_release(keyword)
798 10406 : CALL section_add_subsection(section, subsection)
799 10406 : CALL section_release(subsection)
800 :
801 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
802 : description="Controls the printing of some gapw related information (debug).", &
803 10406 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
804 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
805 : description="If the printkey is activated controls if information on"// &
806 : " the projectors is printed.", &
807 10406 : print_level=debug_print_level, filename="__STD_OUT__")
808 10406 : CALL section_add_subsection(subsection, print_key)
809 10406 : CALL section_release(print_key)
810 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
811 : description="If the printkey is activated controls if information on rho0 is printed.", &
812 10406 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
813 10406 : CALL section_add_subsection(subsection, print_key)
814 10406 : CALL section_release(print_key)
815 10406 : CALL section_add_subsection(section, subsection)
816 10406 : CALL section_release(subsection)
817 :
818 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
819 : description="Controls the printing of dft control parameters.", &
820 10406 : print_level=medium_print_level, filename="__STD_OUT__")
821 10406 : CALL section_add_subsection(section, print_key)
822 10406 : CALL section_release(print_key)
823 :
824 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
825 : description="Controls the printing of kpoint information.", &
826 10406 : print_level=medium_print_level, filename="__STD_OUT__")
827 10406 : CALL section_add_subsection(section, print_key)
828 10406 : CALL section_release(print_key)
829 :
830 10406 : NULLIFY (subsection)
831 10406 : CALL create_bandstructure_section(subsection)
832 10406 : CALL section_add_subsection(section, subsection)
833 10406 : CALL section_release(subsection)
834 :
835 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
836 : description="Controls the checking and printing of an estimate "// &
837 : "of the overlap matrix condition number", &
838 10406 : print_level=debug_print_level, filename="__STD_OUT__")
839 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
840 : description="Calculate an estimate of the 1-norm condition number", &
841 10406 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
842 10406 : CALL section_add_keyword(print_key, keyword)
843 10406 : CALL keyword_release(keyword)
844 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
845 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
846 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
847 10406 : CALL section_add_keyword(print_key, keyword)
848 10406 : CALL keyword_release(keyword)
849 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
850 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
851 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
852 10406 : CALL section_add_keyword(print_key, keyword)
853 10406 : CALL keyword_release(keyword)
854 10406 : CALL section_add_subsection(section, print_key)
855 10406 : CALL section_release(print_key)
856 :
857 : CALL create_e_density_section( &
858 : print_key, &
859 : "E_DENSITY_OPENPMD", &
860 : "openPMD", &
861 : [1, 1, 1], &
862 : "STRIDE 1 1 1", &
863 10406 : debug_print_level + 1)
864 10406 : CALL add_generic_openpmd_arguments(print_key)
865 10406 : CALL section_add_subsection(section, print_key)
866 10406 : CALL section_release(print_key)
867 :
868 10406 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
869 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
870 : description="append the cube files when they already exist", &
871 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
872 10406 : CALL section_add_keyword(print_key, keyword)
873 10406 : CALL keyword_release(keyword)
874 :
875 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
876 : description="It activates the print out of exponents and coefficients for the"// &
877 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
878 : " The resulting core dansities are needed to compute the form factors."// &
879 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
880 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
881 : " In this case the keyword SOFT_DENSITY is enabled.", &
882 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
883 10406 : CALL section_add_keyword(print_key, keyword)
884 10406 : CALL keyword_release(keyword)
885 :
886 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
887 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
888 10406 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
889 10406 : CALL section_add_keyword(print_key, keyword)
890 10406 : CALL keyword_release(keyword)
891 :
892 10406 : CALL section_add_subsection(section, print_key)
893 10406 : CALL section_release(print_key)
894 :
895 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
896 : description="Controls printing of cube files with "// &
897 : "the total density (electrons+atomic core). Note that "// &
898 : "the value of the total density is positive where the "// &
899 : "electron density dominates and negative where the core is. "// &
900 : "When GPW is enabled this will simply print the combined density "// &
901 : "of the valence electrons and charge-balanced core. In GAPW the "// &
902 : "electronic density (hard+soft plus a correction term) is printed "// &
903 : "together with the charge-balanced core density to produce a complete "// &
904 : "representation of the total density.", &
905 10406 : print_level=high_print_level, filename="")
906 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
907 : description="The stride (X,Y,Z) used to write the cube file "// &
908 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
909 : " 1 number valid for all components.", &
910 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
911 10406 : CALL section_add_keyword(print_key, keyword)
912 10406 : CALL keyword_release(keyword)
913 :
914 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
915 : description="append the cube files when they already exist", &
916 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
917 10406 : CALL section_add_keyword(print_key, keyword)
918 10406 : CALL keyword_release(keyword)
919 :
920 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
921 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
922 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
923 10406 : CALL section_add_keyword(print_key, keyword)
924 10406 : CALL keyword_release(keyword)
925 :
926 10406 : CALL section_add_subsection(section, print_key)
927 10406 : CALL section_release(print_key)
928 :
929 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
930 : description="Controls the printing of a cube file with eletrostatic"// &
931 : " potential generated by the total density (electrons+ions). It is"// &
932 : " valid only for QS with GPW formalism."// &
933 : " Note that by convention the potential has opposite sign than the expected physical one.", &
934 10406 : print_level=high_print_level, filename="")
935 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
936 : description="The stride (X,Y,Z) used to write the cube file "// &
937 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
938 : " 1 number valid for all components.", &
939 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
940 10406 : CALL section_add_keyword(print_key, keyword)
941 10406 : CALL keyword_release(keyword)
942 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
943 : description="append the cube files when they already exist", &
944 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
945 10406 : CALL section_add_keyword(print_key, keyword)
946 10406 : CALL keyword_release(keyword)
947 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
948 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
949 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
950 10406 : CALL section_add_keyword(print_key, keyword)
951 10406 : CALL keyword_release(keyword)
952 :
953 10406 : CALL section_add_subsection(section, print_key)
954 10406 : CALL section_release(print_key)
955 :
956 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
957 : description="Controls the printing of a cube file with external"// &
958 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
959 10406 : 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 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
965 10406 : CALL section_add_keyword(print_key, keyword)
966 10406 : CALL keyword_release(keyword)
967 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
968 : description="append the cube files when they already exist", &
969 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
970 10406 : CALL section_add_keyword(print_key, keyword)
971 10406 : 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 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
975 10406 : CALL section_add_keyword(print_key, keyword)
976 10406 : CALL keyword_release(keyword)
977 10406 : CALL section_add_subsection(section, print_key)
978 10406 : CALL section_release(print_key)
979 :
980 : ! Output of BQB volumetric files
981 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
982 : description="Controls the output of the electron density to the losslessly"// &
983 : " compressed BQB file format, see [Brehm2018]"// &
984 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
985 : " Currently does not work with changing cell vector (NpT ensemble).", &
986 : print_level=debug_print_level + 1, filename="", &
987 20812 : citations=[Brehm2018])
988 :
989 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
990 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
991 10406 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
992 10406 : CALL section_add_keyword(print_key, keyword)
993 10406 : CALL keyword_release(keyword)
994 :
995 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
996 : description="Stores the step number and simulation time in the comment line of each BQB"// &
997 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
998 10406 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
999 10406 : CALL section_add_keyword(print_key, keyword)
1000 10406 : CALL keyword_release(keyword)
1001 :
1002 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
1003 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
1004 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
1005 10406 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1006 10406 : CALL section_add_keyword(print_key, keyword)
1007 10406 : CALL keyword_release(keyword)
1008 :
1009 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
1010 : description="Specify this keyword to overwrite the output BQB file if"// &
1011 : " it already exists. By default, the data is appended to an existing file.", &
1012 10406 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1013 10406 : CALL section_add_keyword(print_key, keyword)
1014 10406 : CALL keyword_release(keyword)
1015 :
1016 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
1017 : description="Controls how many previous steps are taken into account for extrapolation in"// &
1018 : " compression. Use a value of 1 to compress the frames independently.", &
1019 10406 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
1020 10406 : CALL section_add_keyword(print_key, keyword)
1021 10406 : CALL keyword_release(keyword)
1022 :
1023 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
1024 : description="Allows to supply previously optimized compression parameters via a"// &
1025 : " parameter key (alphanumeric character sequence starting with 'at')."// &
1026 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
1027 : " assume it is a variable name in the input", &
1028 10406 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
1029 10406 : CALL section_add_keyword(print_key, keyword)
1030 10406 : CALL keyword_release(keyword)
1031 :
1032 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
1033 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
1034 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
1035 : default_i_val=bqb_opt_quick, &
1036 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
1037 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
1038 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
1039 10406 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
1040 10406 : CALL section_add_keyword(print_key, keyword)
1041 10406 : CALL keyword_release(keyword)
1042 :
1043 10406 : CALL section_add_subsection(section, print_key)
1044 10406 : CALL section_release(print_key)
1045 :
1046 : ! Voronoi Integration via LibVori
1047 10406 : CALL create_print_voronoi_section(print_key)
1048 10406 : CALL section_add_subsection(section, print_key)
1049 10406 : CALL section_release(print_key)
1050 :
1051 : ! cube files for data generated by the implicit (generalized) Poisson solver
1052 10406 : CALL create_implicit_psolver_section(subsection)
1053 10406 : CALL section_add_subsection(section, subsection)
1054 10406 : CALL section_release(subsection)
1055 :
1056 : ! ZMP adding the print section for the v_xc cube
1057 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
1058 : description="Controls the printing of a cube file with xc"// &
1059 : " potential generated by the ZMP method (for the moment). It is"// &
1060 : " valid only for QS with GPW formalism .", &
1061 10406 : print_level=high_print_level, filename="")
1062 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1063 : description="The stride (X,Y,Z) used to write the cube file "// &
1064 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1065 : " 1 number valid for all components.", &
1066 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1067 10406 : CALL section_add_keyword(print_key, keyword)
1068 10406 : CALL keyword_release(keyword)
1069 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1070 : description="append the cube files when they already exist", &
1071 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1072 10406 : CALL section_add_keyword(print_key, keyword)
1073 10406 : CALL keyword_release(keyword)
1074 :
1075 10406 : CALL section_add_subsection(section, print_key)
1076 10406 : CALL section_release(print_key)
1077 :
1078 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1079 : description="Controls the printing of cube files with electric"// &
1080 : " field generated by the total density (electrons+ions). It is"// &
1081 : " valid only for QS with GPW formalism.", &
1082 10406 : print_level=high_print_level, filename="")
1083 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1084 : description="The stride (X,Y,Z) used to write the cube file "// &
1085 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1086 : " 1 number valid for all components.", &
1087 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1088 10406 : CALL section_add_keyword(print_key, keyword)
1089 10406 : CALL keyword_release(keyword)
1090 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1091 : description="append the cube files when they already exist", &
1092 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1093 10406 : CALL section_add_keyword(print_key, keyword)
1094 10406 : CALL keyword_release(keyword)
1095 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1096 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1097 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1098 10406 : CALL section_add_keyword(print_key, keyword)
1099 10406 : CALL keyword_release(keyword)
1100 :
1101 10406 : CALL section_add_subsection(section, print_key)
1102 10406 : CALL section_release(print_key)
1103 :
1104 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1105 : "cube", &
1106 10406 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1107 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1108 : description="append the cube files when they already exist", &
1109 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1110 10406 : CALL section_add_keyword(print_key, keyword)
1111 10406 : CALL keyword_release(keyword)
1112 :
1113 10406 : CALL section_add_subsection(section, print_key)
1114 10406 : CALL section_release(print_key)
1115 :
1116 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1117 : "openPMD", &
1118 10406 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1119 10406 : CALL add_generic_openpmd_arguments(print_key)
1120 10406 : CALL section_add_subsection(section, print_key)
1121 10406 : CALL section_release(print_key)
1122 :
1123 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1124 : description="Controls the printing of cube files with the local"// &
1125 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1126 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1127 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1128 : " semantics; atom-centered hard one-center terms are not projected"// &
1129 : " onto the cube grid.", &
1130 10406 : print_level=debug_print_level, filename="")
1131 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1132 : description="The stride (X,Y,Z) used to write the cube file "// &
1133 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1134 : " 1 number valid for all components.", &
1135 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1136 10406 : CALL section_add_keyword(print_key, keyword)
1137 10406 : CALL keyword_release(keyword)
1138 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1139 : description="append the cube files when they already exist", &
1140 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1141 10406 : CALL section_add_keyword(print_key, keyword)
1142 10406 : CALL keyword_release(keyword)
1143 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1144 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1145 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1146 10406 : CALL section_add_keyword(print_key, keyword)
1147 10406 : CALL keyword_release(keyword)
1148 :
1149 10406 : CALL section_add_subsection(section, print_key)
1150 10406 : CALL section_release(print_key)
1151 :
1152 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1153 : description="Controls the printing of cube files with the local"// &
1154 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1155 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1156 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1157 : " semantics; atom-centered hard one-center terms are not projected"// &
1158 : " onto the cube grid.", &
1159 10406 : print_level=debug_print_level, filename="")
1160 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1161 : description="The stride (X,Y,Z) used to write the cube file "// &
1162 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1163 : " 1 number valid for all components.", &
1164 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1165 10406 : CALL section_add_keyword(print_key, keyword)
1166 10406 : CALL keyword_release(keyword)
1167 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1168 : description="append the cube files when they already exist", &
1169 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1170 10406 : CALL section_add_keyword(print_key, keyword)
1171 10406 : CALL keyword_release(keyword)
1172 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1173 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1174 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1175 10406 : CALL section_add_keyword(print_key, keyword)
1176 10406 : CALL keyword_release(keyword)
1177 :
1178 10406 : CALL section_add_subsection(section, print_key)
1179 10406 : CALL section_release(print_key)
1180 :
1181 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
1182 : description="Print density of states (DOS). "// &
1183 : "Projected DOS output can be enabled with PDOS.", &
1184 10406 : print_level=debug_print_level, common_iter_levels=1, filename="")
1185 :
1186 10406 : CALL add_dos_keywords(print_key, xas_mode=.FALSE.)
1187 :
1188 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
1189 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
1190 : "Works only for a k-point calculation", &
1191 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
1192 10406 : n_var=3, type_of_var=integer_t)
1193 10406 : CALL section_add_keyword(print_key, keyword)
1194 10406 : CALL keyword_release(keyword)
1195 :
1196 10406 : CALL section_add_subsection(section, print_key)
1197 10406 : CALL section_release(print_key)
1198 :
1199 10406 : CALL create_wannier_section(print_key)
1200 10406 : CALL section_add_subsection(section, print_key)
1201 10406 : CALL section_release(print_key)
1202 :
1203 : !Printing of Moments
1204 10406 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1205 : CALL keyword_create( &
1206 : keyword, __LOCATION__, &
1207 : name="MAX_MOMENT", &
1208 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1209 : usage="MAX_MOMENT {integer}", &
1210 : repeats=.FALSE., &
1211 : n_var=1, &
1212 : type_of_var=integer_t, &
1213 10406 : default_i_val=1)
1214 10406 : CALL section_add_keyword(print_key, keyword)
1215 10406 : CALL keyword_release(keyword)
1216 : CALL keyword_create(keyword, __LOCATION__, &
1217 : name="MAGNETIC", &
1218 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1219 : usage="MAGNETIC yes", &
1220 : repeats=.FALSE., &
1221 : n_var=1, &
1222 : default_l_val=.FALSE., &
1223 10406 : lone_keyword_l_val=.TRUE.)
1224 10406 : CALL section_add_keyword(print_key, keyword)
1225 10406 : CALL keyword_release(keyword)
1226 : CALL keyword_create(keyword, __LOCATION__, &
1227 : name="VEL_REPRS", &
1228 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1229 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1230 : usage="VEL_REPRS yes", &
1231 : repeats=.FALSE., &
1232 : n_var=1, &
1233 : default_l_val=.FALSE., &
1234 10406 : lone_keyword_l_val=.TRUE.)
1235 10406 : CALL section_add_keyword(print_key, keyword)
1236 10406 : CALL keyword_release(keyword)
1237 : CALL keyword_create(keyword, __LOCATION__, &
1238 : name="COM_NL", &
1239 : description="Include non local commutator for velocity representations. "// &
1240 : "Necessary for origin independent results.", &
1241 : usage="COM_NL yes", &
1242 : repeats=.FALSE., &
1243 : n_var=1, &
1244 : default_l_val=.FALSE., &
1245 10406 : lone_keyword_l_val=.TRUE.)
1246 10406 : CALL section_add_keyword(print_key, keyword)
1247 10406 : CALL keyword_release(keyword)
1248 : CALL keyword_create(keyword, __LOCATION__, &
1249 : name="SECOND_REFERENCE_POINT", &
1250 : description="Use second reference point", &
1251 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1252 : repeats=.FALSE., &
1253 : n_var=1, &
1254 : default_l_val=.FALSE., &
1255 10406 : lone_keyword_l_val=.TRUE.)
1256 10406 : CALL section_add_keyword(print_key, keyword)
1257 10406 : CALL keyword_release(keyword)
1258 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1259 : variants=s2a("REF_2"), &
1260 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1261 : usage="REFERENCE_2 COM", &
1262 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1263 : enum_desc=s2a("Use Center of Mass", &
1264 : "Use Center of Atomic Charges", &
1265 : "Use User Defined Point (Keyword:REF_POINT)", &
1266 : "Use Origin of Coordinate System"), &
1267 : enum_i_vals=[use_mom_ref_com, &
1268 : use_mom_ref_coac, &
1269 : use_mom_ref_user, &
1270 : use_mom_ref_zero], &
1271 10406 : default_i_val=use_mom_ref_zero)
1272 10406 : CALL section_add_keyword(print_key, keyword)
1273 10406 : CALL keyword_release(keyword)
1274 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1275 : variants=s2a("REF_POINT_2"), &
1276 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1277 : usage="REFERENCE_POINT_2 x y z", &
1278 : repeats=.FALSE., &
1279 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1280 : type_of_var=real_t, &
1281 10406 : unit_str='bohr')
1282 10406 : CALL section_add_keyword(print_key, keyword)
1283 10406 : CALL keyword_release(keyword)
1284 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1285 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1286 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1287 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1288 : usage="MAX_NMO {integer}", &
1289 : repeats=.FALSE., &
1290 : n_var=1, default_i_val=10, &
1291 10406 : type_of_var=integer_t)
1292 10406 : CALL section_add_keyword(print_key, keyword)
1293 10406 : CALL keyword_release(keyword)
1294 10406 : CALL create_kpoint_set_section(subsection)
1295 10406 : CALL section_add_subsection(print_key, subsection)
1296 10406 : CALL section_release(subsection)
1297 10406 : CALL create_kpoints_section(subsection)
1298 10406 : CALL section_add_subsection(print_key, subsection)
1299 10406 : CALL section_release(subsection)
1300 : CALL keyword_create(keyword, __LOCATION__, name="KG", &
1301 : description="Print the electronic moments separately for KG subsystems", &
1302 : usage="KG .TRUE.", &
1303 : repeats=.FALSE., &
1304 : n_var=1, &
1305 : default_l_val=.FALSE., &
1306 10406 : lone_keyword_l_val=.TRUE.)
1307 10406 : CALL section_add_keyword(print_key, keyword)
1308 10406 : CALL keyword_release(keyword)
1309 10406 : CALL section_add_subsection(section, print_key)
1310 10406 : CALL section_release(print_key)
1311 :
1312 : ! Mulliken population analysis
1313 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1314 : description="Controls the printing of the Mulliken (spin) population analysis", &
1315 : print_level=medium_print_level, filename="__STD_OUT__", &
1316 10406 : common_iter_levels=1)
1317 : CALL keyword_create( &
1318 : keyword, __LOCATION__, &
1319 : name="PRINT_GOP", &
1320 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1321 : "and net charges", &
1322 : usage="PRINT_GOP yes", &
1323 : repeats=.FALSE., &
1324 : n_var=1, &
1325 : default_l_val=.FALSE., &
1326 10406 : lone_keyword_l_val=.TRUE.)
1327 10406 : CALL section_add_keyword(print_key, keyword)
1328 10406 : CALL keyword_release(keyword)
1329 : CALL keyword_create( &
1330 : keyword, __LOCATION__, &
1331 : name="PRINT_ALL", &
1332 : description="Print all information including the full net AO and overlap population matrix", &
1333 : usage="PRINT_ALL yes", &
1334 : repeats=.FALSE., &
1335 : n_var=1, &
1336 : default_l_val=.FALSE., &
1337 10406 : lone_keyword_l_val=.TRUE.)
1338 10406 : CALL section_add_keyword(print_key, keyword)
1339 10406 : CALL keyword_release(keyword)
1340 10406 : CALL section_add_subsection(section, print_key)
1341 10406 : CALL section_release(print_key)
1342 :
1343 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1344 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1345 : description="Controls the printing of the Lowdin (spin) population analysis", &
1346 : print_level=high_print_level, filename="__STD_OUT__", &
1347 10406 : common_iter_levels=1)
1348 : CALL keyword_create( &
1349 : keyword, __LOCATION__, &
1350 : name="PRINT_GOP", &
1351 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1352 : usage="PRINT_GOP yes", &
1353 : repeats=.FALSE., &
1354 : n_var=1, &
1355 : default_l_val=.FALSE., &
1356 10406 : lone_keyword_l_val=.TRUE.)
1357 10406 : CALL section_add_keyword(print_key, keyword)
1358 10406 : CALL keyword_release(keyword)
1359 : CALL keyword_create( &
1360 : keyword, __LOCATION__, &
1361 : name="PRINT_ALL", &
1362 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1363 : usage="PRINT_ALL yes", &
1364 : repeats=.FALSE., &
1365 : n_var=1, &
1366 : default_l_val=.FALSE., &
1367 10406 : lone_keyword_l_val=.TRUE.)
1368 10406 : CALL section_add_keyword(print_key, keyword)
1369 10406 : CALL keyword_release(keyword)
1370 10406 : CALL section_add_subsection(section, print_key)
1371 10406 : CALL section_release(print_key)
1372 :
1373 : ! Hirshfeld population analysis
1374 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1375 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1376 : print_level=medium_print_level, filename="__STD_OUT__", &
1377 10406 : common_iter_levels=1)
1378 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1379 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1380 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1381 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1382 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1383 10406 : CALL section_add_keyword(print_key, keyword)
1384 10406 : CALL keyword_release(keyword)
1385 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1386 : description="Type of shape function used for Hirshfeld partitioning.", &
1387 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1388 : default_i_val=shape_function_gaussian, &
1389 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1390 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1391 : "Atomic density expanded in multiple Gaussians"), &
1392 10406 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1393 10406 : CALL section_add_keyword(print_key, keyword)
1394 10406 : CALL keyword_release(keyword)
1395 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1396 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1397 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1398 : default_i_val=ref_charge_atomic, &
1399 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1400 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1401 10406 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1402 10406 : CALL section_add_keyword(print_key, keyword)
1403 10406 : CALL keyword_release(keyword)
1404 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1405 : description="Use user defined radii to generate Gaussians."// &
1406 : " These radii are defined by the keyword ATOMIC_RADII", &
1407 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1408 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1409 10406 : CALL section_add_keyword(print_key, keyword)
1410 10406 : CALL keyword_release(keyword)
1411 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1412 : description="Defines custom radii to setup the spherical Gaussians.", &
1413 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1414 : unit_str="angstrom", &
1415 10406 : type_of_var=real_t, n_var=-1)
1416 10406 : CALL section_add_keyword(print_key, keyword)
1417 10406 : CALL keyword_release(keyword)
1418 10406 : CALL section_add_subsection(section, print_key)
1419 10406 : CALL section_release(print_key)
1420 :
1421 : ! Print EEQ Charges
1422 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1423 : description="Controls the printing of the EEQ charges", &
1424 : print_level=debug_print_level, filename="__STD_OUT__", &
1425 : common_iter_levels=1, &
1426 41624 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1427 10406 : CALL section_add_subsection(section, print_key)
1428 10406 : CALL section_release(print_key)
1429 :
1430 : ! MAO (modified atomic orbital) analysis
1431 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1432 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1433 : print_level=debug_print_level, filename="__STD_OUT__", &
1434 : common_iter_levels=1, &
1435 31218 : citations=[Heinzmann1976, Ehrhardt1985])
1436 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1437 : description="Threshold for matrix elements in MAO determination.", &
1438 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1439 10406 : default_r_val=1.e-8_dp, type_of_var=real_t)
1440 10406 : CALL section_add_keyword(print_key, keyword)
1441 10406 : CALL keyword_release(keyword)
1442 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1443 : description="Basis set used to construct MAO's.", &
1444 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1445 : default_i_val=mao_basis_orb, &
1446 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1447 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1448 : "Read external basis (MAO)"), &
1449 10406 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1450 10406 : CALL section_add_keyword(print_key, keyword)
1451 10406 : CALL keyword_release(keyword)
1452 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1453 : description="Print out MAO reference basis.", &
1454 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1455 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1456 10406 : CALL section_add_keyword(print_key, keyword)
1457 10406 : CALL keyword_release(keyword)
1458 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_PAO", &
1459 : description="Print out MAO in PAO format to be used for optimization or learning.", &
1460 : usage="PRINT_PAO {logical}", repeats=.FALSE., n_var=1, &
1461 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1462 10406 : CALL section_add_keyword(print_key, keyword)
1463 10406 : CALL keyword_release(keyword)
1464 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1465 : description="Threshold for gradient in MAO optimization.", &
1466 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1467 10406 : default_r_val=1.e-4_dp, type_of_var=real_t)
1468 10406 : CALL section_add_keyword(print_key, keyword)
1469 10406 : CALL keyword_release(keyword)
1470 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1471 : description="Threshold for electron defect in MAO optimization.", &
1472 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1473 10406 : default_r_val=1.e-3_dp, type_of_var=real_t)
1474 10406 : CALL section_add_keyword(print_key, keyword)
1475 10406 : CALL keyword_release(keyword)
1476 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1477 : description="Maximum allowed iterations for MAO optimization.", &
1478 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1479 10406 : default_i_val=0, type_of_var=integer_t)
1480 10406 : CALL section_add_keyword(print_key, keyword)
1481 10406 : CALL keyword_release(keyword)
1482 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1483 : description="Neglect 3 atom terms in MAO analysis.", &
1484 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1485 10406 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1486 10406 : CALL section_add_keyword(print_key, keyword)
1487 10406 : CALL keyword_release(keyword)
1488 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1489 : description="Threshold for printing of AB shared electron numbers.", &
1490 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1491 10406 : default_r_val=1.e-2_dp, type_of_var=real_t)
1492 10406 : CALL section_add_keyword(print_key, keyword)
1493 10406 : CALL keyword_release(keyword)
1494 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1495 : description="Threshold for printing of ABC shared electron numbers.", &
1496 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1497 10406 : default_r_val=1.e-5_dp, type_of_var=real_t)
1498 10406 : CALL section_add_keyword(print_key, keyword)
1499 10406 : CALL keyword_release(keyword)
1500 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1501 : description="Calculate atomic contributions to the unassigned charge.", &
1502 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1503 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1504 10406 : CALL section_add_keyword(print_key, keyword)
1505 10406 : CALL keyword_release(keyword)
1506 10406 : CALL section_add_subsection(section, print_key)
1507 10406 : CALL section_release(print_key)
1508 :
1509 : !Minimal localized basis analysis
1510 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1511 : description="Controls the printing of the minimal localized basis analysis", &
1512 : print_level=debug_print_level, filename="__STD_OUT__", &
1513 : common_iter_levels=1, &
1514 20812 : citations=[Lu2004])
1515 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1516 : description="Threshold for matrix elements in basis determination.", &
1517 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1518 10406 : default_r_val=1.e-8_dp, type_of_var=real_t)
1519 10406 : CALL section_add_keyword(print_key, keyword)
1520 10406 : CALL keyword_release(keyword)
1521 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1522 : description="Orthogonalize the localized minimal basis.", &
1523 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1524 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1525 10406 : CALL section_add_keyword(print_key, keyword)
1526 10406 : CALL keyword_release(keyword)
1527 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1528 : description="Calculate Mayer Bond Orders.", &
1529 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1530 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1531 10406 : CALL section_add_keyword(print_key, keyword)
1532 10406 : CALL keyword_release(keyword)
1533 :
1534 10406 : NULLIFY (sub_print_key)
1535 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1536 : description="Write the minimal basis on Cube files.", &
1537 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1538 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1539 : description="The stride (X,Y,Z) used to write the cube file "// &
1540 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1541 : " 1 number valid for all components.", &
1542 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1543 10406 : CALL section_add_keyword(sub_print_key, keyword)
1544 10406 : CALL keyword_release(keyword)
1545 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1546 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1547 : "This keyword can be repeated several times "// &
1548 : "(useful if you have to specify many indexes).", &
1549 : usage="ATOM_LIST 1 2", &
1550 10406 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1551 10406 : CALL section_add_keyword(sub_print_key, keyword)
1552 10406 : CALL keyword_release(keyword)
1553 10406 : CALL section_add_subsection(print_key, sub_print_key)
1554 10406 : CALL section_release(sub_print_key)
1555 :
1556 10406 : NULLIFY (sub_print_key)
1557 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1558 : description="Write the minimal basis in Molden file format, for visualisation.", &
1559 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1560 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1561 : description="Unit for coordinates and cell in the MOLDEN file.", &
1562 : usage="UNIT ANGSTROM", &
1563 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1564 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1565 : enum_i_vals=[1, 2], &
1566 10406 : default_i_val=1)
1567 10406 : CALL section_add_keyword(sub_print_key, keyword)
1568 10406 : CALL keyword_release(keyword)
1569 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1570 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1571 : usage="WRITE_CELL T", &
1572 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1573 10406 : CALL section_add_keyword(sub_print_key, keyword)
1574 10406 : CALL keyword_release(keyword)
1575 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1576 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1577 : usage="WRITE_PSEUDO T", &
1578 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1579 10406 : CALL section_add_keyword(sub_print_key, keyword)
1580 10406 : CALL keyword_release(keyword)
1581 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1582 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1583 : "setting their atomic number to zero.", &
1584 : usage="MARK_GHOST T", &
1585 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1586 10406 : CALL section_add_keyword(sub_print_key, keyword)
1587 10406 : CALL keyword_release(keyword)
1588 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1589 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1590 : usage="NDIGITS {int}", &
1591 10406 : default_i_val=3)
1592 10406 : CALL section_add_keyword(sub_print_key, keyword)
1593 10406 : CALL keyword_release(keyword)
1594 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1595 : description="Representation of Gaussian-type orbitals", &
1596 : default_i_val=gto_spherical, &
1597 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1598 : enum_desc=s2a( &
1599 : "Cartesian Gaussian orbitals. Use with caution", &
1600 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1601 10406 : enum_i_vals=[gto_cartesian, gto_spherical])
1602 10406 : CALL section_add_keyword(sub_print_key, keyword)
1603 10406 : CALL keyword_release(keyword)
1604 10406 : CALL section_add_subsection(print_key, sub_print_key)
1605 10406 : CALL section_release(sub_print_key)
1606 :
1607 10406 : CALL section_add_subsection(section, print_key)
1608 10406 : CALL section_release(print_key)
1609 :
1610 : !Energy Decomposition Analysis
1611 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1612 : description="Controls energy decomposition analysis", &
1613 : print_level=debug_print_level, filename="__STD_OUT__", &
1614 : common_iter_levels=1, &
1615 20812 : citations=[Eriksen2020])
1616 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1617 : description="Use reference orbitals in canonical form.", &
1618 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1619 10406 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1620 10406 : CALL section_add_keyword(print_key, keyword)
1621 10406 : CALL keyword_release(keyword)
1622 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1623 : description="Don't localize the MOs.", &
1624 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1625 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1626 10406 : CALL section_add_keyword(print_key, keyword)
1627 10406 : CALL keyword_release(keyword)
1628 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1629 : description="Calculate detailed atomic decomposition energies.", &
1630 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1631 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1632 10406 : CALL section_add_keyword(print_key, keyword)
1633 10406 : CALL keyword_release(keyword)
1634 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1635 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1636 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1637 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1638 10406 : default_r_val=0.0_dp, type_of_var=real_t)
1639 10406 : CALL section_add_keyword(print_key, keyword)
1640 10406 : CALL keyword_release(keyword)
1641 :
1642 10406 : CALL section_add_subsection(section, print_key)
1643 10406 : CALL section_release(print_key)
1644 :
1645 : ! IAO (Intrinsic atomic orbital) analysis
1646 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1647 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1648 : print_level=debug_print_level, filename="__STD_OUT__", &
1649 : common_iter_levels=1, &
1650 20812 : citations=[Knizia2013])
1651 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1652 : description="Threshold for matrix inversion eigenvalues.", &
1653 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1654 10406 : default_r_val=0.0_dp, type_of_var=real_t)
1655 10406 : CALL section_add_keyword(print_key, keyword)
1656 10406 : CALL keyword_release(keyword)
1657 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1658 : description="Threshold in occupation for vectors included.", &
1659 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1660 10406 : default_r_val=0.0_dp, type_of_var=real_t)
1661 10406 : CALL section_add_keyword(print_key, keyword)
1662 10406 : CALL keyword_release(keyword)
1663 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1664 : description="Calculate atomic charges from IAO.", &
1665 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1666 10406 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1667 10406 : CALL section_add_keyword(print_key, keyword)
1668 10406 : CALL keyword_release(keyword)
1669 : ! IAO_MOLDEN
1670 10406 : NULLIFY (sub_print_key)
1671 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1672 : description="Write the IAO basis in Molden file format, for visualisation.", &
1673 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1674 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1675 : description="Unit for coordinates and cell in the MOLDEN file.", &
1676 : usage="UNIT ANGSTROM", &
1677 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1678 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1679 : enum_i_vals=[1, 2], &
1680 10406 : default_i_val=1)
1681 10406 : CALL section_add_keyword(sub_print_key, keyword)
1682 10406 : CALL keyword_release(keyword)
1683 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1684 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1685 : usage="WRITE_CELL T", &
1686 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1687 10406 : CALL section_add_keyword(sub_print_key, keyword)
1688 10406 : CALL keyword_release(keyword)
1689 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1690 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1691 : usage="WRITE_PSEUDO T", &
1692 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1693 10406 : CALL section_add_keyword(sub_print_key, keyword)
1694 10406 : CALL keyword_release(keyword)
1695 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1696 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1697 : "setting their atomic number to zero.", &
1698 : usage="MARK_GHOST T", &
1699 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1700 10406 : CALL section_add_keyword(sub_print_key, keyword)
1701 10406 : CALL keyword_release(keyword)
1702 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1703 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1704 : usage="NDIGITS {int}", &
1705 10406 : default_i_val=3)
1706 10406 : CALL section_add_keyword(sub_print_key, keyword)
1707 10406 : CALL keyword_release(keyword)
1708 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1709 : description="Representation of Gaussian-type orbitals", &
1710 : default_i_val=gto_spherical, &
1711 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1712 : enum_desc=s2a( &
1713 : "Cartesian Gaussian orbitals. Use with caution", &
1714 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1715 10406 : enum_i_vals=[gto_cartesian, gto_spherical])
1716 10406 : CALL section_add_keyword(sub_print_key, keyword)
1717 10406 : CALL keyword_release(keyword)
1718 10406 : CALL section_add_subsection(print_key, sub_print_key)
1719 10406 : CALL section_release(sub_print_key)
1720 : ! IAO_CUBES
1721 10406 : NULLIFY (sub_print_key)
1722 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1723 : description="Controls the printing of the IAO basis "// &
1724 : "as *.cube files.", &
1725 : print_level=high_print_level, common_iter_levels=1, &
1726 10406 : add_last=add_last_numeric, filename="")
1727 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1728 : description="The stride (X,Y,Z) used to write the cube file "// &
1729 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1730 : " 1 number valid for all components.", &
1731 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1732 10406 : CALL section_add_keyword(sub_print_key, keyword)
1733 10406 : CALL keyword_release(keyword)
1734 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1735 : description="append the cube files when they already exist", &
1736 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1737 10406 : CALL section_add_keyword(sub_print_key, keyword)
1738 10406 : CALL keyword_release(keyword)
1739 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1740 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1741 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1742 10406 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1743 10406 : CALL section_add_keyword(sub_print_key, keyword)
1744 10406 : CALL keyword_release(keyword)
1745 10406 : CALL section_add_subsection(print_key, sub_print_key)
1746 10406 : CALL section_release(sub_print_key)
1747 : ! One Center Expansion of IAO
1748 10406 : NULLIFY (sub_print_key)
1749 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1750 : description="Calculates single center expansion of IAOs ", &
1751 : print_level=high_print_level, common_iter_levels=1, &
1752 10406 : add_last=add_last_numeric, filename="")
1753 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1754 : description="Maximum l quantum number used in the expansion.", &
1755 10406 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1756 10406 : CALL section_add_keyword(sub_print_key, keyword)
1757 10406 : CALL keyword_release(keyword)
1758 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1759 : description="Max number of basis functions used in the expansion."// &
1760 : " Default is determined by the orbital basis set.", &
1761 10406 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1762 10406 : CALL section_add_keyword(sub_print_key, keyword)
1763 10406 : CALL keyword_release(keyword)
1764 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1765 : description="Append the OCE basis files when it already exists", &
1766 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1767 10406 : CALL section_add_keyword(sub_print_key, keyword)
1768 10406 : CALL keyword_release(keyword)
1769 10406 : CALL section_add_subsection(print_key, sub_print_key)
1770 10406 : CALL section_release(sub_print_key)
1771 : ! Intrinsic Bond orbitals
1772 10406 : NULLIFY (sub_print_key)
1773 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1774 : description="Calculate intrinsic bond orbitals using "// &
1775 : "localized MOs in IAO basis.", &
1776 : print_level=high_print_level, common_iter_levels=1, &
1777 10406 : add_last=add_last_numeric, filename="")
1778 :
1779 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1780 : description="Operator to be optimized for orbital localization", &
1781 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1782 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1783 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1784 : "Use Pipek-Mezey operator (order 4)", &
1785 : "Use L1 norm"), &
1786 10406 : default_i_val=do_iaoloc_pm2)
1787 10406 : CALL section_add_keyword(sub_print_key, keyword)
1788 10406 : CALL keyword_release(keyword)
1789 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1790 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1791 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1792 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1793 : enum_desc=s2a("Don't use energy localization.", &
1794 : "Use orbital energies for localization.", &
1795 : "Use occupation numbers for localization."), &
1796 10406 : default_i_val=do_iaoloc_enone)
1797 10406 : CALL section_add_keyword(sub_print_key, keyword)
1798 10406 : CALL keyword_release(keyword)
1799 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1800 : description="Weight given to energy localization, using f(e_i) function", &
1801 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1802 10406 : default_r_val=0.0_dp, type_of_var=real_t)
1803 10406 : CALL section_add_keyword(sub_print_key, keyword)
1804 10406 : CALL keyword_release(keyword)
1805 :
1806 : ! CHARGE CENTER AND SPREAD
1807 10406 : NULLIFY (subsection)
1808 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1809 : description="Calculation and printing of centers and spreads "// &
1810 : "of localized orbitals.", &
1811 : print_level=high_print_level, common_iter_levels=1, &
1812 10406 : add_last=add_last_numeric, filename="")
1813 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1814 : description="Use Berry phase position operator.", &
1815 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1816 10406 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1817 10406 : CALL section_add_keyword(subsection, keyword)
1818 10406 : CALL keyword_release(keyword)
1819 10406 : CALL section_add_subsection(sub_print_key, subsection)
1820 10406 : CALL section_release(subsection)
1821 : ! IBO_MOLDEN
1822 10406 : NULLIFY (subsection)
1823 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1824 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1825 10406 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1826 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1827 : description="Unit for coordinates and cell in the MOLDEN file.", &
1828 : usage="UNIT ANGSTROM", &
1829 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1830 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1831 : enum_i_vals=[1, 2], &
1832 10406 : default_i_val=1)
1833 10406 : CALL section_add_keyword(subsection, keyword)
1834 10406 : CALL keyword_release(keyword)
1835 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1836 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1837 : usage="WRITE_CELL T", &
1838 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1839 10406 : CALL section_add_keyword(subsection, keyword)
1840 10406 : CALL keyword_release(keyword)
1841 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
1842 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
1843 : usage="WRITE_PSEUDO T", &
1844 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1845 10406 : CALL section_add_keyword(subsection, keyword)
1846 10406 : CALL keyword_release(keyword)
1847 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
1848 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
1849 : "setting their atomic number to zero.", &
1850 : usage="MARK_GHOST T", &
1851 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1852 10406 : CALL section_add_keyword(subsection, keyword)
1853 10406 : CALL keyword_release(keyword)
1854 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1855 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1856 : usage="NDIGITS {int}", &
1857 10406 : default_i_val=3)
1858 10406 : CALL section_add_keyword(subsection, keyword)
1859 10406 : CALL keyword_release(keyword)
1860 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1861 : description="Representation of Gaussian-type orbitals", &
1862 : default_i_val=gto_spherical, &
1863 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1864 : enum_desc=s2a( &
1865 : "Cartesian Gaussian orbitals. Use with caution", &
1866 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1867 10406 : enum_i_vals=[gto_cartesian, gto_spherical])
1868 10406 : CALL section_add_keyword(subsection, keyword)
1869 10406 : CALL keyword_release(keyword)
1870 10406 : CALL section_add_subsection(sub_print_key, subsection)
1871 10406 : CALL section_release(subsection)
1872 : ! IAO_CUBES
1873 10406 : NULLIFY (subsection)
1874 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1875 : description="Controls the printing of the IBO orbitals "// &
1876 : "as *.cube files.", &
1877 : print_level=high_print_level, common_iter_levels=1, &
1878 10406 : add_last=add_last_numeric, filename="")
1879 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1880 : description="The stride (X,Y,Z) used to write the cube file "// &
1881 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1882 : " 1 number valid for all components.", &
1883 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1884 10406 : CALL section_add_keyword(subsection, keyword)
1885 10406 : CALL keyword_release(keyword)
1886 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1887 : description="append the cube files when they already exist", &
1888 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1889 10406 : CALL section_add_keyword(subsection, keyword)
1890 10406 : CALL keyword_release(keyword)
1891 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1892 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1893 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1894 10406 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1895 10406 : CALL section_add_keyword(subsection, keyword)
1896 10406 : CALL keyword_release(keyword)
1897 :
1898 10406 : CALL section_add_subsection(sub_print_key, subsection)
1899 10406 : CALL section_release(subsection)
1900 10406 : CALL section_add_subsection(print_key, sub_print_key)
1901 10406 : CALL section_release(sub_print_key)
1902 :
1903 10406 : NULLIFY (sub_print_key)
1904 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, name="IAO_OVERLAP", &
1905 : description="Controls the printout required for ROSE.", &
1906 10406 : print_level=debug_print_level, filename="CP2K_ROSE")
1907 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1908 : description="Specify the number of digits used to print the MO information.", &
1909 10406 : default_i_val=6)
1910 10406 : CALL section_add_keyword(sub_print_key, keyword)
1911 10406 : CALL keyword_release(keyword)
1912 10406 : CALL section_add_subsection(print_key, sub_print_key)
1913 10406 : CALL section_release(sub_print_key)
1914 :
1915 10406 : CALL section_add_subsection(section, print_key)
1916 10406 : CALL section_release(print_key)
1917 : ! END OF IAO_ANALYSIS SECTION
1918 :
1919 : !DOS from density matrix
1920 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1921 : description="Controls the printing of the DOS from the density matrix. "// &
1922 : "This allows the calculation of the DOS even in density matrix based "// &
1923 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1924 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1925 : "Hartree-Fock NYI, values will be wrong. "// &
1926 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1927 : "Assumes absence of spin polarization (so far).", &
1928 : print_level=high_print_level, common_iter_levels=3, &
1929 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1930 10406 : add_last=add_last_numeric, filename="energy-windows")
1931 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1932 : description="The number of energy windows.", &
1933 : usage="N_WINDOWS 200", &
1934 10406 : default_i_val=100)
1935 10406 : CALL section_add_keyword(print_key, keyword)
1936 10406 : CALL keyword_release(keyword)
1937 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1938 : description="Filtering threshold for sparse matrix operations.", &
1939 : usage="EPS_FILTER 1.0E-6", &
1940 10406 : default_r_val=1.0E-14_dp)
1941 10406 : CALL section_add_keyword(print_key, keyword)
1942 10406 : CALL keyword_release(keyword)
1943 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1944 : description="Restricts the energy windows to states close to the fermi level", &
1945 : usage="RESTRICT_RANGE .TRUE.", &
1946 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1947 10406 : CALL section_add_keyword(print_key, keyword)
1948 10406 : CALL keyword_release(keyword)
1949 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1950 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1951 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1952 : usage="RANGE 1", &
1953 10406 : default_r_val=1.0_dp)
1954 10406 : CALL section_add_keyword(print_key, keyword)
1955 10406 : CALL keyword_release(keyword)
1956 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1957 : description="Print the energy windows to cube files", &
1958 : usage="PRINT_CUBES .TRUE.", &
1959 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1960 10406 : CALL section_add_keyword(print_key, keyword)
1961 10406 : CALL keyword_release(keyword)
1962 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1963 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1964 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1965 : " 1 number valid for all components.", &
1966 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1967 10406 : CALL section_add_keyword(print_key, keyword)
1968 10406 : CALL keyword_release(keyword)
1969 10406 : CALL section_add_subsection(section, print_key)
1970 10406 : CALL section_release(print_key)
1971 :
1972 : ! Hamiltonian in CSR format
1973 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1974 : description="Write the KS matrix in CSR format into a file.", &
1975 10406 : print_level=debug_print_level, filename="")
1976 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1977 : description="Threshold on the absolute value of the elements to be printed out. "// &
1978 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1979 : "if the block contains at least one non-zero element.", &
1980 : usage="THRESHOLD {real}", &
1981 : repeats=.FALSE., &
1982 10406 : default_r_val=0.0_dp)
1983 10406 : CALL section_add_keyword(print_key, keyword)
1984 10406 : CALL keyword_release(keyword)
1985 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1986 : description="Print only the upper triangular part of the matrix. ", &
1987 : usage="UPPER_TRIANGULAR {logical}", &
1988 : repeats=.FALSE., &
1989 : default_l_val=.FALSE., &
1990 10406 : lone_keyword_l_val=.TRUE.)
1991 10406 : CALL section_add_keyword(print_key, keyword)
1992 10406 : CALL keyword_release(keyword)
1993 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1994 : description="Whether or not to generate the file in a binary format. ", &
1995 : usage="BINARY {logical}", &
1996 : repeats=.FALSE., &
1997 : default_l_val=.FALSE., &
1998 10406 : lone_keyword_l_val=.TRUE.)
1999 10406 : CALL section_add_keyword(print_key, keyword)
2000 10406 : CALL keyword_release(keyword)
2001 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2002 : description="Print the KS matrix in real-space instead of k-space.. ", &
2003 : usage="REAL_SPACE {logical}", &
2004 : repeats=.FALSE., &
2005 : default_l_val=.FALSE., &
2006 10406 : lone_keyword_l_val=.TRUE.)
2007 10406 : CALL section_add_keyword(print_key, keyword)
2008 10406 : CALL keyword_release(keyword)
2009 10406 : CALL section_add_subsection(section, print_key)
2010 10406 : CALL section_release(print_key)
2011 :
2012 : ! Overlap in CSR format
2013 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
2014 : description="Write the overlap matrix in CSR format into a file.", &
2015 10406 : 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 10406 : default_r_val=0.0_dp)
2023 10406 : CALL section_add_keyword(print_key, keyword)
2024 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2031 10406 : CALL section_add_keyword(print_key, keyword)
2032 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2039 10406 : CALL section_add_keyword(print_key, keyword)
2040 10406 : CALL keyword_release(keyword)
2041 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2042 : description="Print the overlap matrix in real-space instead of k-space.. ", &
2043 : usage="REAL_SPACE {logical}", &
2044 : repeats=.FALSE., &
2045 : default_l_val=.FALSE., &
2046 10406 : lone_keyword_l_val=.TRUE.)
2047 10406 : CALL section_add_keyword(print_key, keyword)
2048 10406 : CALL keyword_release(keyword)
2049 10406 : CALL section_add_subsection(section, print_key)
2050 10406 : CALL section_release(print_key)
2051 :
2052 : ! Core Hamiltonian in CSR format
2053 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
2054 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
2055 10406 : 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 10406 : default_r_val=0.0_dp)
2063 10406 : CALL section_add_keyword(print_key, keyword)
2064 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2071 10406 : CALL section_add_keyword(print_key, keyword)
2072 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2079 10406 : CALL section_add_keyword(print_key, keyword)
2080 10406 : CALL keyword_release(keyword)
2081 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2082 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
2083 : usage="REAL_SPACE {logical}", &
2084 : repeats=.FALSE., &
2085 : default_l_val=.FALSE., &
2086 10406 : lone_keyword_l_val=.TRUE.)
2087 10406 : CALL section_add_keyword(print_key, keyword)
2088 10406 : CALL keyword_release(keyword)
2089 10406 : CALL section_add_subsection(section, print_key)
2090 10406 : CALL section_release(print_key)
2091 :
2092 : ! Density Matrix in CSR format
2093 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
2094 : description="Write the density matrix in CSR format into a file.", &
2095 10406 : 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 10406 : default_r_val=0.0_dp)
2103 10406 : CALL section_add_keyword(print_key, keyword)
2104 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2111 10406 : CALL section_add_keyword(print_key, keyword)
2112 10406 : 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 10406 : lone_keyword_l_val=.TRUE.)
2119 10406 : CALL section_add_keyword(print_key, keyword)
2120 10406 : CALL keyword_release(keyword)
2121 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
2122 : description="Print the density matrix in real-space instead of k-space.. ", &
2123 : usage="REAL_SPACE {logical}", &
2124 : repeats=.FALSE., &
2125 : default_l_val=.FALSE., &
2126 10406 : lone_keyword_l_val=.TRUE.)
2127 10406 : CALL section_add_keyword(print_key, keyword)
2128 10406 : CALL keyword_release(keyword)
2129 10406 : CALL section_add_subsection(section, print_key)
2130 10406 : CALL section_release(print_key)
2131 :
2132 : ! interaction adjacency matrix
2133 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2134 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2135 : "interaction between atoms (according to overlapping basis functions). The "// &
2136 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2137 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2138 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2139 10406 : print_level=debug_print_level, filename="")
2140 10406 : CALL section_add_subsection(section, print_key)
2141 10406 : CALL section_release(print_key)
2142 :
2143 : ! Xray diffraction
2144 : CALL cp_print_key_section_create( &
2145 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2146 : description="Calculate and print the coherent X-ray "// &
2147 : "diffraction spectrum", &
2148 : print_level=debug_print_level, &
2149 : filename="", &
2150 31218 : citations=[Krack2000, Krack2002])
2151 : CALL keyword_create( &
2152 : keyword, __LOCATION__, &
2153 : name="Q_MAX", &
2154 : variants=["Q_MAXIMUM"], &
2155 : description="Maximum Q value calculated for the spectrum", &
2156 : usage="Q_MAX {real}", &
2157 : repeats=.FALSE., &
2158 : n_var=1, &
2159 : type_of_var=real_t, &
2160 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2161 : unit_str="angstrom^-1"), &
2162 20812 : unit_str="angstrom^-1")
2163 10406 : CALL section_add_keyword(print_key, keyword)
2164 10406 : CALL keyword_release(keyword)
2165 10406 : CALL section_add_subsection(section, print_key)
2166 10406 : CALL section_release(print_key)
2167 :
2168 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2169 : description="Calculate and print the electric field gradients "// &
2170 : "at atomic positions", &
2171 : print_level=debug_print_level, &
2172 10406 : filename="__STD_OUT__")
2173 :
2174 : CALL keyword_create(keyword, __LOCATION__, &
2175 : name="INTERPOLATION", &
2176 : description="Use interpolation method from real space grid", &
2177 : usage="INTERPOLATION {logical}", &
2178 : repeats=.FALSE., &
2179 : n_var=1, &
2180 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2181 10406 : CALL section_add_keyword(print_key, keyword)
2182 10406 : CALL keyword_release(keyword)
2183 :
2184 : CALL keyword_create(keyword, __LOCATION__, &
2185 : name="GSPACE_SMOOTHING", &
2186 : description="Use a G-space smoothing function", &
2187 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2188 : repeats=.FALSE., &
2189 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2190 10406 : type_of_var=real_t)
2191 10406 : CALL section_add_keyword(print_key, keyword)
2192 10406 : CALL keyword_release(keyword)
2193 :
2194 : CALL keyword_create(keyword, __LOCATION__, &
2195 : name="DEBUG", &
2196 : description="Print additional debug output", &
2197 : usage="DEBUG {logical}", &
2198 : repeats=.FALSE., &
2199 : n_var=1, &
2200 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2201 10406 : CALL section_add_keyword(print_key, keyword)
2202 10406 : CALL keyword_release(keyword)
2203 :
2204 10406 : CALL create_gspace_interp_section(subsection)
2205 10406 : CALL section_add_subsection(print_key, subsection)
2206 10406 : CALL section_release(subsection)
2207 :
2208 10406 : CALL section_add_subsection(section, print_key)
2209 10406 : CALL section_release(print_key)
2210 :
2211 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2212 : description="Print the two quantities needed in the basis molopt generation:"// &
2213 : " total energy and condition number of the overlap matrix (S matrix)", &
2214 : print_level=debug_print_level, &
2215 10406 : filename="__STD_OUT__")
2216 10406 : CALL section_add_subsection(section, print_key)
2217 10406 : CALL section_release(print_key)
2218 :
2219 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2220 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2221 : " at atomic positions", &
2222 : print_level=debug_print_level, &
2223 10406 : filename="__STD_OUT__")
2224 :
2225 : CALL keyword_create(keyword, __LOCATION__, &
2226 : name="INTERACTION_RADIUS", &
2227 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2228 : usage="INTERACTION_RADIUS radius {real}", &
2229 : repeats=.FALSE., &
2230 : n_var=1, default_r_val=10._dp, &
2231 10406 : type_of_var=real_t)
2232 10406 : CALL section_add_keyword(print_key, keyword)
2233 10406 : CALL keyword_release(keyword)
2234 :
2235 10406 : CALL section_add_subsection(section, print_key)
2236 10406 : CALL section_release(print_key)
2237 :
2238 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2239 : description="Optimize the exponents of the LRI basis set", &
2240 : print_level=low_print_level, &
2241 10406 : filename="OPTIMIZED_LRI_BASIS")
2242 10406 : CALL section_add_subsection(section, print_key)
2243 10406 : CALL section_release(print_key)
2244 :
2245 : CALL cp_print_key_section_create( &
2246 : print_key, __LOCATION__, name="PLUS_U", &
2247 : description="Controls the printing for the DFT+U methods", &
2248 : print_level=high_print_level, &
2249 : filename="__STD_OUT__", &
2250 : each_iter_names=s2a("QS_SCF"), &
2251 : each_iter_values=[0], &
2252 31218 : citations=[Dudarev1997, Dudarev1998])
2253 10406 : CALL section_add_subsection(section, print_key)
2254 10406 : CALL section_release(print_key)
2255 :
2256 : CALL cp_print_key_section_create( &
2257 : print_key, __LOCATION__, name="CHARGEMOL", &
2258 : description="Write .wfx input file for Chargemol", &
2259 : print_level=debug_print_level + 1, &
2260 : filename="CHARGEMOL", &
2261 10406 : add_last=add_last_numeric)
2262 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2263 : description="Specifies the maximum number of backup copies.", &
2264 : usage="BACKUP_COPIES {int}", &
2265 10406 : default_i_val=1)
2266 10406 : CALL section_add_keyword(print_key, keyword)
2267 10406 : CALL keyword_release(keyword)
2268 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2269 : description="Write information about cell periodicity.", &
2270 : usage="PERIODIC {LOGICAL}", &
2271 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2272 10406 : CALL section_add_keyword(print_key, keyword)
2273 10406 : CALL keyword_release(keyword)
2274 10406 : CALL section_add_subsection(section, print_key)
2275 10406 : CALL section_release(print_key)
2276 :
2277 : CALL cp_print_key_section_create( &
2278 : print_key, __LOCATION__, name="SCCS", &
2279 : description="Controls the printing for the SCCS models", &
2280 : print_level=high_print_level, &
2281 : filename="__STD_OUT__", &
2282 : each_iter_names=s2a("QS_SCF"), &
2283 : each_iter_values=[0], &
2284 41624 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2285 :
2286 10406 : NULLIFY (sub_print_key)
2287 :
2288 : CALL cp_print_key_section_create( &
2289 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2290 : description="Controls the printing of the cube files with "// &
2291 : "the norm of the density gradient |∇ρ| "// &
2292 : "used by the SCCS model.", &
2293 : print_level=debug_print_level, &
2294 : filename="", &
2295 : each_iter_names=s2a("QS_SCF"), &
2296 10406 : each_iter_values=[0])
2297 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2298 : description="The stride (X,Y,Z) used to write the cube file "// &
2299 : "(larger values result in smaller cube files). You can provide 3 "// &
2300 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2301 : n_var=-1, &
2302 : default_i_vals=[2, 2, 2], &
2303 : type_of_var=integer_t, &
2304 10406 : repeats=.FALSE.)
2305 10406 : CALL section_add_keyword(sub_print_key, keyword)
2306 10406 : CALL keyword_release(keyword)
2307 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2308 : description="Append the cube files when they already exist", &
2309 : default_l_val=.FALSE., &
2310 : lone_keyword_l_val=.TRUE., &
2311 10406 : repeats=.FALSE.)
2312 10406 : CALL section_add_keyword(sub_print_key, keyword)
2313 10406 : CALL keyword_release(keyword)
2314 10406 : CALL section_add_subsection(print_key, sub_print_key)
2315 10406 : CALL section_release(sub_print_key)
2316 :
2317 : CALL cp_print_key_section_create( &
2318 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2319 : description="Controls the printing of the cube files with "// &
2320 : "the dielectric function used by the SCCS model. "// &
2321 : "This function determines the cavity formed by a solute in "// &
2322 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2323 : print_level=debug_print_level, &
2324 : filename="", &
2325 : each_iter_names=s2a("QS_SCF"), &
2326 : each_iter_values=[0], &
2327 41624 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2328 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2329 : description="The stride (X,Y,Z) used to write the cube file "// &
2330 : "(larger values result in smaller cube files). You can provide 3 "// &
2331 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2332 : n_var=-1, &
2333 : default_i_vals=[2, 2, 2], &
2334 : type_of_var=integer_t, &
2335 10406 : repeats=.FALSE.)
2336 10406 : CALL section_add_keyword(sub_print_key, keyword)
2337 10406 : CALL keyword_release(keyword)
2338 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2339 : description="Append the cube files when they already exist", &
2340 : default_l_val=.FALSE., &
2341 : lone_keyword_l_val=.TRUE., &
2342 10406 : repeats=.FALSE.)
2343 10406 : CALL section_add_keyword(sub_print_key, keyword)
2344 10406 : CALL keyword_release(keyword)
2345 10406 : CALL section_add_subsection(print_key, sub_print_key)
2346 10406 : CALL section_release(sub_print_key)
2347 :
2348 : CALL cp_print_key_section_create( &
2349 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2350 : description="Controls the printing of the cube files with the "// &
2351 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2352 : print_level=debug_print_level, &
2353 : filename="", &
2354 : each_iter_names=s2a("QS_SCF"), &
2355 : each_iter_values=[0], &
2356 41624 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2357 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2358 : description="The stride (X,Y,Z) used to write the cube file "// &
2359 : "(larger values result in smaller cube files). You can provide 3 "// &
2360 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2361 : n_var=-1, &
2362 : default_i_vals=[2, 2, 2], &
2363 : type_of_var=integer_t, &
2364 10406 : repeats=.FALSE.)
2365 10406 : CALL section_add_keyword(sub_print_key, keyword)
2366 10406 : CALL keyword_release(keyword)
2367 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2368 : description="Append the cube files when they already exist", &
2369 : default_l_val=.FALSE., &
2370 : lone_keyword_l_val=.TRUE., &
2371 10406 : repeats=.FALSE.)
2372 10406 : CALL section_add_keyword(sub_print_key, keyword)
2373 10406 : CALL keyword_release(keyword)
2374 10406 : CALL section_add_subsection(print_key, sub_print_key)
2375 10406 : CALL section_release(sub_print_key)
2376 :
2377 : CALL cp_print_key_section_create( &
2378 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2379 : description="Controls the printing of the cube files with the "// &
2380 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2381 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2382 : print_level=debug_print_level, &
2383 : filename="", &
2384 : each_iter_names=s2a("QS_SCF"), &
2385 : each_iter_values=[0], &
2386 41624 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2387 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2388 : description="The stride (X,Y,Z) used to write the cube file "// &
2389 : "(larger values result in smaller cube files). You can provide 3 "// &
2390 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2391 : n_var=-1, &
2392 : default_i_vals=[2, 2, 2], &
2393 : type_of_var=integer_t, &
2394 10406 : repeats=.FALSE.)
2395 10406 : CALL section_add_keyword(sub_print_key, keyword)
2396 10406 : CALL keyword_release(keyword)
2397 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2398 : description="Append the cube files when they already exist", &
2399 : default_l_val=.FALSE., &
2400 : lone_keyword_l_val=.TRUE., &
2401 10406 : repeats=.FALSE.)
2402 10406 : CALL section_add_keyword(sub_print_key, keyword)
2403 10406 : CALL keyword_release(keyword)
2404 10406 : CALL section_add_subsection(print_key, sub_print_key)
2405 10406 : CALL section_release(sub_print_key)
2406 :
2407 : CALL cp_print_key_section_create( &
2408 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2409 : description="Controls the printing of the cube files with the "// &
2410 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2411 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2412 : print_level=debug_print_level, &
2413 : filename="", &
2414 : each_iter_names=s2a("QS_SCF"), &
2415 : each_iter_values=[0], &
2416 41624 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2417 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2418 : description="The stride (X,Y,Z) used to write the cube file "// &
2419 : "(larger values result in smaller cube files). You can provide 3 "// &
2420 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2421 : n_var=-1, &
2422 : default_i_vals=[2, 2, 2], &
2423 : type_of_var=integer_t, &
2424 10406 : repeats=.FALSE.)
2425 10406 : CALL section_add_keyword(sub_print_key, keyword)
2426 10406 : CALL keyword_release(keyword)
2427 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2428 : description="Append the cube files when they already exist", &
2429 : default_l_val=.FALSE., &
2430 : lone_keyword_l_val=.TRUE., &
2431 10406 : repeats=.FALSE.)
2432 10406 : CALL section_add_keyword(sub_print_key, keyword)
2433 10406 : CALL keyword_release(keyword)
2434 10406 : CALL section_add_subsection(print_key, sub_print_key)
2435 10406 : CALL section_release(sub_print_key)
2436 :
2437 10406 : CALL section_add_subsection(section, print_key)
2438 10406 : CALL section_release(print_key)
2439 :
2440 10406 : END SUBROUTINE create_print_dft_section
2441 :
2442 : ! **************************************************************************************************
2443 : !> \brief ...
2444 : !> \param section ...
2445 : !> \author JGH
2446 : ! **************************************************************************************************
2447 10406 : SUBROUTINE create_bandstructure_section(section)
2448 : TYPE(section_type), POINTER :: section
2449 :
2450 : TYPE(keyword_type), POINTER :: keyword
2451 : TYPE(section_type), POINTER :: subsection
2452 :
2453 10406 : CPASSERT(.NOT. ASSOCIATED(section))
2454 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2455 : description="Specifies the k-points used in band structure calculation.", &
2456 10406 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2457 :
2458 10406 : NULLIFY (keyword)
2459 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2460 : description="File name used for band structure", &
2461 : usage="FILE_NAME <filename>", default_c_val="", &
2462 10406 : type_of_var=char_t, n_var=1)
2463 10406 : CALL section_add_keyword(section, keyword)
2464 10406 : CALL keyword_release(keyword)
2465 :
2466 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2467 : variants=["ADDED_BANDS"], &
2468 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2469 20812 : default_i_val=0)
2470 10406 : CALL section_add_keyword(section, keyword)
2471 10406 : CALL keyword_release(keyword)
2472 :
2473 10406 : NULLIFY (subsection)
2474 10406 : CALL create_kpoint_set_section(subsection)
2475 10406 : CALL section_add_subsection(section, subsection)
2476 10406 : CALL section_release(subsection)
2477 :
2478 10406 : END SUBROUTINE create_bandstructure_section
2479 :
2480 31218 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2481 : TYPE(section_type), POINTER :: print_key
2482 :
2483 : TYPE(keyword_type), POINTER :: keyword
2484 31218 : NULLIFY (keyword)
2485 :
2486 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2487 : description="Filename extension for openPMD files, including the dot and "// &
2488 : "(for optionally activating file encoding) a file expansion pattern.", &
2489 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2490 31218 : type_of_var=char_t)
2491 31218 : CALL section_add_keyword(print_key, keyword)
2492 31218 : CALL keyword_release(keyword)
2493 :
2494 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2495 : description="Inline runtime config for openPMD output. Note that inline "// &
2496 : "specifications are subject to restrictions imposed by the input "// &
2497 : "file format, making this option useful only for very simple use cases. "// &
2498 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2499 31218 : default_c_val="{}", type_of_var=char_t)
2500 31218 : CALL section_add_keyword(print_key, keyword)
2501 31218 : CALL keyword_release(keyword)
2502 :
2503 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2504 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2505 31218 : type_of_var=char_t)
2506 31218 : CALL section_add_keyword(print_key, keyword)
2507 31218 : CALL keyword_release(keyword)
2508 :
2509 31218 : END SUBROUTINE add_generic_openpmd_arguments
2510 :
2511 : ! **************************************************************************************************
2512 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2513 : !> \param print_key ...
2514 : ! **************************************************************************************************
2515 20812 : SUBROUTINE create_mo_section( &
2516 : print_key, section_name, description, stride_default, stride_usage, &
2517 : print_level, do_write_keyname)
2518 :
2519 : TYPE(section_type), POINTER :: print_key
2520 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2521 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2522 : INTEGER, INTENT(IN) :: print_level
2523 :
2524 : TYPE(keyword_type), POINTER :: keyword
2525 :
2526 20812 : NULLIFY (keyword)
2527 :
2528 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2529 : description="Controls the printing of the molecular orbitals (MOs) as " &
2530 : //TRIM(ADJUSTL(description))// &
2531 : " files."// &
2532 : " It can be used during a Real Time calculation to print the MOs."// &
2533 : " In this case, the density corresponding to the time dependent MO is printed"// &
2534 : " instead of the wave-function.", &
2535 20812 : print_level=print_level, filename="")
2536 :
2537 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2538 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2539 : "(larger values result in smaller "// &
2540 : TRIM(ADJUSTL(description))// &
2541 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2542 : " 1 number valid for all components.", &
2543 20812 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2544 20812 : CALL section_add_keyword(print_key, keyword)
2545 20812 : CALL keyword_release(keyword)
2546 :
2547 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2548 : description="If the MO " &
2549 : //TRIM(ADJUSTL(description)) &
2550 : //" file should be written. If false, the eigenvalues are still computed."// &
2551 : " Can also be useful in combination with STM calculations", &
2552 20812 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2553 20812 : CALL section_add_keyword(print_key, keyword)
2554 20812 : CALL keyword_release(keyword)
2555 :
2556 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2557 : description="If the printkey is activated controls the number of lumos"// &
2558 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2559 20812 : default_i_val=0)
2560 20812 : CALL section_add_keyword(print_key, keyword)
2561 20812 : CALL keyword_release(keyword)
2562 :
2563 : CALL keyword_create( &
2564 : keyword, __LOCATION__, name="nhomo", &
2565 : description="If the printkey is activated controls the number of homos that dumped as "// &
2566 : TRIM(ADJUSTL(description))// &
2567 : " (-1=all),"// &
2568 : " eigenvalues are always all dumped", &
2569 20812 : default_i_val=1)
2570 20812 : CALL section_add_keyword(print_key, keyword)
2571 20812 : CALL keyword_release(keyword)
2572 :
2573 : CALL keyword_create( &
2574 : keyword, __LOCATION__, name="homo_list", &
2575 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2576 : " eigenvalues are always all dumped. It overrides nhomo.", &
2577 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2578 20812 : n_var=-1, repeats=.TRUE.)
2579 20812 : CALL section_add_keyword(print_key, keyword)
2580 20812 : CALL keyword_release(keyword)
2581 :
2582 20812 : END SUBROUTINE create_mo_section
2583 :
2584 20812 : SUBROUTINE create_e_density_section( &
2585 : print_key, section_name, description, stride_default, &
2586 : stride_usage, print_level)
2587 :
2588 : TYPE(section_type), POINTER :: print_key
2589 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2590 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2591 : INTEGER, INTENT(IN) :: print_level
2592 :
2593 : TYPE(keyword_type), POINTER :: keyword
2594 :
2595 20812 : NULLIFY (keyword)
2596 :
2597 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2598 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2599 : "the electronic density and, for LSD calculations, the spin density.", &
2600 20812 : print_level=print_level, filename="")
2601 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2602 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2603 : "(larger values result in smaller "// &
2604 : TRIM(ADJUSTL(description))// &
2605 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2606 : " 1 number valid for all components.", &
2607 20812 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2608 20812 : CALL section_add_keyword(print_key, keyword)
2609 20812 : CALL keyword_release(keyword)
2610 :
2611 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2612 : description="Which parts of the density to include. In GAPW the electronic density "// &
2613 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2614 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2615 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2616 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2617 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2618 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2619 : "only contain the valence electron density.", &
2620 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2621 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2622 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2623 : "Print (hard+soft) density. Only has an effect "// &
2624 : "if PAW atoms are present. NOTE: The total "// &
2625 : "in real space might exhibit unphysical features "// &
2626 : "like spikes due to the finite and thus "// &
2627 : "truncated g vector", &
2628 : "Print only the soft density"), &
2629 : enum_i_vals=[e_dens_total_hard_approx, &
2630 : e_dens_total_density, &
2631 : e_dens_soft_density], &
2632 20812 : default_i_val=e_dens_total_hard_approx)
2633 20812 : CALL section_add_keyword(print_key, keyword)
2634 20812 : CALL keyword_release(keyword)
2635 :
2636 20812 : END SUBROUTINE create_e_density_section
2637 :
2638 : ! **************************************************************************************************
2639 : !> \brief Helper to create ELF print sections (cube or openPMD)
2640 : !> \param print_key section handle (output)
2641 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2642 : !> \param description Either "cube" or "openPMD", for the descriptions.
2643 : !> \param stride_default default stride values
2644 : !> \param stride_usage usage string for stride
2645 : !> \param print_level print level
2646 : !> \param filename output filename (empty string for default)
2647 20812 : SUBROUTINE create_elf_print_section( &
2648 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2649 :
2650 : TYPE(section_type), POINTER :: print_key
2651 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2652 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2653 : INTEGER, INTENT(IN) :: print_level
2654 : TYPE(keyword_type), POINTER :: keyword
2655 :
2656 20812 : NULLIFY (keyword)
2657 :
2658 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2659 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2660 : " files with the electron localization function (ELF). "// &
2661 : "Note that the value of ELF is defined between 0 and 1: "// &
2662 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2663 20812 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2664 :
2665 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2666 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2667 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2668 20812 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2669 20812 : CALL section_add_keyword(print_key, keyword)
2670 20812 : CALL keyword_release(keyword)
2671 :
2672 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2673 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2674 20812 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2675 20812 : CALL section_add_keyword(print_key, keyword)
2676 20812 : CALL keyword_release(keyword)
2677 20812 : END SUBROUTINE create_elf_print_section
2678 :
2679 : ! **************************************************************************************************
2680 : !> \brief Add projected-DOS related keywords to a DOS or XAS PDOS print section.
2681 : !> \param print_key print key section to add keywords to
2682 : !> \param xas_mode if true, add keywords for the XAS-specific standalone PDOS section
2683 : ! **************************************************************************************************
2684 41608 : SUBROUTINE add_dos_keywords(print_key, xas_mode)
2685 :
2686 : TYPE(section_type), POINTER :: print_key
2687 : LOGICAL, INTENT(IN) :: xas_mode
2688 :
2689 : TYPE(keyword_type), POINTER :: keyword
2690 : TYPE(section_type), POINTER :: subsection
2691 :
2692 41608 : NULLIFY (subsection)
2693 41608 : NULLIFY (keyword)
2694 :
2695 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2696 : description="Append the DOS/PDOS obtained at different iterations to the output file. "// &
2697 : "By default the file is overwritten", &
2698 41608 : usage="APPEND", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2699 41608 : CALL section_add_keyword(print_key, keyword)
2700 41608 : CALL keyword_release(keyword)
2701 :
2702 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2703 : description="Energy spacing of the broadened DOS/PDOS output grid.", &
2704 41608 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2705 41608 : CALL section_add_keyword(print_key, keyword)
2706 41608 : CALL keyword_release(keyword)
2707 :
2708 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_UNIT", &
2709 : description="Energy unit used for the printed DOS/PDOS energy axis. "// &
2710 : "For broadened spectra, intensities are converted consistently to the selected energy unit.", &
2711 : usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
2712 : enum_c_vals=s2a("HARTREE", "EV"), &
2713 : enum_i_vals=[1, 2], &
2714 : enum_desc=s2a("Print energies in Hartree (a.u.).", &
2715 : "Print energies in electronvolt."), &
2716 41608 : default_i_val=1)
2717 41608 : CALL section_add_keyword(print_key, keyword)
2718 41608 : CALL keyword_release(keyword)
2719 :
2720 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_ZERO", &
2721 : description="Reference energy used for the printed DOS/PDOS energy axis. "// &
2722 : "With AUTO, the Fermi energy is used if smearing is enabled or fractional "// &
2723 : "occupations are found; otherwise the highest occupied crystal orbital is used.", &
2724 : usage="ENERGY_ZERO AUTO", type_of_var=enum_t, &
2725 : enum_c_vals=s2a("AUTO", "ABSOLUTE", "FERMI", "HOCO"), &
2726 : enum_i_vals=[1, 2, 3, 4], &
2727 : enum_desc=s2a("Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.", &
2728 : "Print absolute orbital energies.", &
2729 : "Shift orbital energies by the Fermi energy.", &
2730 : "Shift orbital energies by the highest occupied crystal orbital."), &
2731 41608 : default_i_val=1)
2732 41608 : CALL section_add_keyword(print_key, keyword)
2733 41608 : CALL keyword_release(keyword)
2734 :
2735 : CALL keyword_create(keyword, __LOCATION__, name="BROADEN_TYPE", &
2736 : description="Type of broadening function used to produce the DOS/PDOS curve.", &
2737 : usage="BROADEN_TYPE GAUSSIAN", type_of_var=enum_t, &
2738 : enum_c_vals=s2a("GAUSSIAN", "LORENTZIAN", "PSEUDO_VOIGT"), &
2739 : enum_i_vals=[1, 2, 3], &
2740 : enum_desc=s2a("Use a Gaussian broadening function.", &
2741 : "Use a Lorentzian broadening function.", &
2742 : "Use a pseudo-Voigt mixture of Lorentzian and Gaussian functions."), &
2743 41608 : default_i_val=1)
2744 41608 : CALL section_add_keyword(print_key, keyword)
2745 41608 : CALL keyword_release(keyword)
2746 :
2747 : CALL keyword_create(keyword, __LOCATION__, name="BROADEN_WIDTH", &
2748 : description="Full width at half maximum (FWHM) of the DOS/PDOS broadening function.", &
2749 : usage="BROADEN_WIDTH [eV] 0.1", type_of_var=real_t, &
2750 41608 : default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="eV"), unit_str="eV")
2751 41608 : CALL section_add_keyword(print_key, keyword)
2752 41608 : CALL keyword_release(keyword)
2753 :
2754 : CALL keyword_create(keyword, __LOCATION__, name="VOIGT_MIXING", &
2755 : description="Lorentzian fraction of the pseudo-Voigt broadening function.", &
2756 41608 : usage="VOIGT_MIXING 0.5", type_of_var=real_t, default_r_val=0.5_dp)
2757 41608 : CALL section_add_keyword(print_key, keyword)
2758 41608 : CALL keyword_release(keyword)
2759 :
2760 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2761 : description="Specify the number of digits used to print DOS/PDOS values.", &
2762 41608 : default_i_val=6)
2763 41608 : CALL section_add_keyword(print_key, keyword)
2764 41608 : CALL keyword_release(keyword)
2765 :
2766 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
2767 : description="Number of unoccupied orbitals to include in the DOS/PDOS (-1=all). "// &
2768 : "For OT calculations, the requested virtual orbitals are generated after SCF using the "// &
2769 : "OT eigensolver. For diagonalization calculations, SCF%ADDED_MOS is increased if needed "// &
2770 : "to make the requested unoccupied orbitals available.", &
2771 41608 : usage="NLUMO integer", default_i_val=0)
2772 41608 : CALL section_add_keyword(print_key, keyword)
2773 41608 : CALL keyword_release(keyword)
2774 :
2775 41608 : IF (.NOT. xas_mode) THEN
2776 : CALL section_create(subsection, __LOCATION__, name="PDOS", &
2777 : description="Controls the printing of kind-resolved projected DOS.", &
2778 10406 : n_keywords=2, n_subsections=0)
2779 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2780 : description="Print out PDOS distinguishing all angular momentum components.", &
2781 10406 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2782 10406 : CALL section_add_keyword(subsection, keyword)
2783 10406 : CALL keyword_release(keyword)
2784 :
2785 : CALL keyword_create(keyword, __LOCATION__, name="RAW", &
2786 : description="Print MO-resolved projected DOS weights to *.pdos_raw.", &
2787 10406 : usage="RAW", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2788 10406 : CALL section_add_keyword(subsection, keyword)
2789 10406 : CALL keyword_release(keyword)
2790 10406 : CALL section_add_subsection(print_key, subsection)
2791 10406 : CALL section_release(subsection)
2792 : ELSE
2793 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2794 : description="Print out PDOS distinguishing all angular momentum components.", &
2795 31202 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2796 31202 : CALL section_add_keyword(print_key, keyword)
2797 31202 : CALL keyword_release(keyword)
2798 : END IF
2799 :
2800 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2801 : variants=["OUT_EACH_MO"], &
2802 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2803 83216 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2804 41608 : CALL section_add_keyword(print_key, keyword)
2805 41608 : CALL keyword_release(keyword)
2806 :
2807 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2808 : description="Controls the printing of local PDOS, projected on subsets"// &
2809 : " of atoms given through lists", &
2810 41608 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2811 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2812 : description="Print out PDOS distinguishing all angular momentum components.", &
2813 41608 : usage="COMPONENTS", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2814 41608 : CALL section_add_keyword(subsection, keyword)
2815 41608 : CALL keyword_release(keyword)
2816 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2817 : description="Specifies a list of indexes of atoms where to project the DOS", &
2818 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2819 41608 : n_var=-1, repeats=.TRUE.)
2820 41608 : CALL section_add_keyword(subsection, keyword)
2821 41608 : CALL keyword_release(keyword)
2822 41608 : CALL section_add_subsection(print_key, subsection)
2823 41608 : CALL section_release(subsection)
2824 :
2825 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2826 : description="Controls the printing of local PDOS, projected on 3D volume in real space, "// &
2827 : "the volume is defined in terms of position with respect to atoms in the lists", &
2828 41608 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2829 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2830 : description="Specifies a list of indexes of atoms used to define the real space volume", &
2831 : usage="LIST {integer} {integer} .. {integer}", type_of_var=integer_t, &
2832 41608 : n_var=-1, repeats=.TRUE.)
2833 41608 : CALL section_add_keyword(subsection, keyword)
2834 41608 : CALL keyword_release(keyword)
2835 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2836 : description="range of positions in Cartesian direction x: all grid points within "// &
2837 : "this range from at least one atom of the list are considered", &
2838 41608 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2839 41608 : CALL section_add_keyword(subsection, keyword)
2840 41608 : CALL keyword_release(keyword)
2841 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2842 : description="range of positions in Cartesian direction y: all grid points within "// &
2843 : "this range from at least one atom of the list are considered", &
2844 41608 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2845 41608 : CALL section_add_keyword(subsection, keyword)
2846 41608 : CALL keyword_release(keyword)
2847 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2848 : description="range of positions in Cartesian direction z: all grid points within "// &
2849 : "this range from at least one atom of the list are considered", &
2850 41608 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2851 41608 : CALL section_add_keyword(subsection, keyword)
2852 41608 : CALL keyword_release(keyword)
2853 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2854 : description="Only project states with the energy values in the given interval. "// &
2855 : "Default is all states.", &
2856 41608 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2857 41608 : CALL section_add_keyword(subsection, keyword)
2858 41608 : CALL keyword_release(keyword)
2859 41608 : CALL section_add_subsection(print_key, subsection)
2860 41608 : CALL section_release(subsection)
2861 :
2862 41608 : END SUBROUTINE add_dos_keywords
2863 :
2864 : ! **************************************************************************************************
2865 : !> \brief Create WANNIER90 print section.
2866 : !> \param print_key print key section to create
2867 : ! **************************************************************************************************
2868 10406 : SUBROUTINE create_wannier_section(print_key)
2869 :
2870 : TYPE(section_type), POINTER :: print_key
2871 :
2872 : TYPE(keyword_type), POINTER :: keyword
2873 :
2874 10406 : NULLIFY (keyword)
2875 :
2876 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2877 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2878 10406 : print_level=debug_print_level, common_iter_levels=1, filename="")
2879 :
2880 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2881 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2882 : usage="SEED_NAME filename", default_c_val="wannier90", &
2883 10406 : n_var=1, type_of_var=char_t)
2884 10406 : CALL section_add_keyword(print_key, keyword)
2885 10406 : CALL keyword_release(keyword)
2886 :
2887 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2888 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2889 10406 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2890 10406 : CALL section_add_keyword(print_key, keyword)
2891 10406 : CALL keyword_release(keyword)
2892 :
2893 : CALL keyword_create(keyword, __LOCATION__, name="KPOINTS_SOURCE", &
2894 : description="Select the k-point source for the Wannier90 export. MP_GRID keeps "// &
2895 : "the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses "// &
2896 : "the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or "// &
2897 : "explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry "// &
2898 : "reduction, the corresponding unreduced mesh is used for Wannier90 because "// &
2899 : "Wannier90 requires a complete mesh.", &
2900 : usage="KPOINTS_SOURCE MP_GRID", type_of_var=enum_t, &
2901 : enum_c_vals=s2a("MP_GRID", "SCF"), &
2902 : enum_i_vals=[0, 1], &
2903 : enum_desc=s2a("Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.", &
2904 : "Use the full k-point mesh from DFT%KPOINTS."), &
2905 10406 : default_i_val=0)
2906 10406 : CALL section_add_keyword(print_key, keyword)
2907 10406 : CALL keyword_release(keyword)
2908 :
2909 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_SCF_MOS", &
2910 : description="Try to reuse the SCF k-point MO coefficients when KPOINTS_SOURCE SCF "// &
2911 : "is active. CP2K can directly reuse full SCF meshes, time-reversal partners, "// &
2912 : "non-degenerate atom/AO symmetry images, and atom/AO symmetry images whose "// &
2913 : "degenerate band subspaces are fully contained in the exported Wannier90 band "// &
2914 : "window. If the Wannier90 band window cuts through a degenerate subspace, CP2K "// &
2915 : "falls back to the historical full-mesh diagonalization.", &
2916 10406 : usage="REUSE_SCF_MOS T", default_l_val=.TRUE.)
2917 10406 : CALL section_add_keyword(print_key, keyword)
2918 10406 : CALL keyword_release(keyword)
2919 :
2920 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE_REUSE_SCF_MOS", &
2921 : description="When KPOINTS_SOURCE SCF and REUSE_SCF_MOS are active, first build a "// &
2922 : "full-mesh diagonalization reference and validate the reconstructed SCF MO "// &
2923 : "subspaces against it before writing Wannier90 files. This diagnostic option is "// &
2924 : "expensive and intended for development of symmetry-reconstructed Wannier90 "// &
2925 : "exports.", &
2926 10406 : usage="VALIDATE_REUSE_SCF_MOS T", default_l_val=.FALSE.)
2927 10406 : CALL section_add_keyword(print_key, keyword)
2928 10406 : CALL keyword_release(keyword)
2929 :
2930 : CALL keyword_create(keyword, __LOCATION__, name="USE_BLOCH_PHASES", &
2931 : description="Apply the CP2K Bloch-phase gauge to complete exported band subspaces "// &
2932 : "and write an explicit identity .amn projection file for Wannier90. It is only "// &
2933 : "valid when WANNIER_FUNCTIONS matches the number of exported bands; disentangled "// &
2934 : "Wannier90 calculations still need explicit projections.", &
2935 10406 : usage="USE_BLOCH_PHASES T", default_l_val=.FALSE.)
2936 10406 : CALL section_add_keyword(print_key, keyword)
2937 10406 : CALL keyword_release(keyword)
2938 :
2939 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2940 : variants=["ADDED_BANDS"], &
2941 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2942 20812 : default_i_val=0)
2943 10406 : CALL section_add_keyword(print_key, keyword)
2944 10406 : CALL keyword_release(keyword)
2945 :
2946 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2947 : description="List of Bands excluded in the Wannier calculation.", &
2948 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2949 10406 : type_of_var=integer_t)
2950 10406 : CALL section_add_keyword(print_key, keyword)
2951 10406 : CALL keyword_release(keyword)
2952 :
2953 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2954 : description="Number of Wannier functions to be calculated. ", &
2955 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2956 10406 : repeats=.TRUE., type_of_var=integer_t)
2957 10406 : CALL section_add_keyword(print_key, keyword)
2958 10406 : CALL keyword_release(keyword)
2959 :
2960 10406 : END SUBROUTINE create_wannier_section
2961 :
2962 : ! **************************************************************************************************
2963 : !> \brief ...
2964 : !> \param print_key ...
2965 : ! **************************************************************************************************
2966 10406 : SUBROUTINE create_stm_section(print_key)
2967 : TYPE(section_type), POINTER :: print_key
2968 :
2969 : TYPE(keyword_type), POINTER :: keyword
2970 :
2971 10406 : NULLIFY (keyword)
2972 :
2973 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2974 : description="Controls the printing of cubes for the generation of STM images.", &
2975 10406 : print_level=debug_print_level, filename="")
2976 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2977 : description="The stride (X,Y,Z) used to write the cube file "// &
2978 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2979 : " 1 number valid for all components.", &
2980 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2981 10406 : CALL section_add_keyword(print_key, keyword)
2982 10406 : CALL keyword_release(keyword)
2983 :
2984 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2985 : description="If the printkey is activated controls the number of additional lumos"// &
2986 : " that are computed to be able to reproduce STM images obtained"// &
2987 : " from positive bias (imaging unoccupied states)", &
2988 10406 : default_i_val=0)
2989 10406 : CALL section_add_keyword(print_key, keyword)
2990 10406 : CALL keyword_release(keyword)
2991 :
2992 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2993 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2994 : "Orbital densities are summed according to the bias energy. "// &
2995 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2996 : "While positive values sum states in the range [EF,EF+bias[. "// &
2997 : "If positive biases are used, sufficiently many unoccupied stated "// &
2998 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2999 10406 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
3000 10406 : CALL section_add_keyword(print_key, keyword)
3001 10406 : CALL keyword_release(keyword)
3002 :
3003 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
3004 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
3005 : repeats=.TRUE., &
3006 : default_i_val=orb_s, &
3007 : usage="TH_TORB s dz2", &
3008 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
3009 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
3010 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
3011 10406 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
3012 10406 : CALL section_add_keyword(print_key, keyword)
3013 10406 : CALL keyword_release(keyword)
3014 :
3015 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
3016 : description="By default the reference energy is the Fermi energy. In order to compare"// &
3017 : " with STS experiments, where specific energy ranges are addressed, here"// &
3018 : " one can set a different reference energy."// &
3019 : " The energy range is anyway controlled by the BIAS", &
3020 10406 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
3021 10406 : CALL section_add_keyword(print_key, keyword)
3022 10406 : CALL keyword_release(keyword)
3023 :
3024 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3025 : description="append the cube files when they already exist", &
3026 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3027 10406 : CALL section_add_keyword(print_key, keyword)
3028 10406 : CALL keyword_release(keyword)
3029 :
3030 10406 : END SUBROUTINE create_stm_section
3031 :
3032 : ! **************************************************************************************************
3033 : !> \brief ...
3034 : !> \param section ...
3035 : ! **************************************************************************************************
3036 10406 : SUBROUTINE create_wfn_mix_section(section)
3037 :
3038 : TYPE(section_type), POINTER :: section
3039 :
3040 : TYPE(keyword_type), POINTER :: keyword
3041 : TYPE(section_type), POINTER :: subsection
3042 :
3043 10406 : NULLIFY (subsection)
3044 10406 : NULLIFY (keyword)
3045 :
3046 10406 : CPASSERT(.NOT. ASSOCIATED(section))
3047 :
3048 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
3049 : description="A section that allows manipulation of the MO coeffs, "// &
3050 : "e.g. for changing a ground state into an excited state. "// &
3051 : "Starting from a copy of the original MOs, changes can be made "// &
3052 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
3053 : "This method is called after an SCF optimization or before an RTP run if "// &
3054 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
3055 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
3056 : "INITIAL_WFN=RESTART_WFN.", &
3057 10406 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
3058 :
3059 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
3060 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
3061 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
3062 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
3063 : "keyword is not used.", &
3064 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3065 10406 : CALL section_add_keyword(section, keyword)
3066 10406 : CALL keyword_release(keyword)
3067 :
3068 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
3069 : description="Update a result MO with with a linear combination of original MOs."// &
3070 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
3071 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
3072 10406 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
3073 :
3074 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
3075 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
3076 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
3077 10406 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3078 10406 : CALL section_add_keyword(subsection, keyword)
3079 10406 : CALL keyword_release(keyword)
3080 :
3081 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
3082 : description="Specifies the MO according to "// &
3083 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3084 : "of MARK_STATES in MOLECULAR_STATES", &
3085 10406 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3086 10406 : CALL section_add_keyword(subsection, keyword)
3087 10406 : CALL keyword_release(keyword)
3088 :
3089 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
3090 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
3091 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
3092 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
3093 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3094 10406 : CALL section_add_keyword(subsection, keyword)
3095 10406 : CALL keyword_release(keyword)
3096 :
3097 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
3098 : description="Spin of the MO (y) to be modified.", &
3099 : enum_c_vals=s2a("Alpha", "Beta"), &
3100 : enum_i_vals=[1, 2], & ! direct index in array
3101 : default_i_val=1, &
3102 10406 : enum_desc=s2a("Majority spin", "Minority spin"))
3103 10406 : CALL section_add_keyword(subsection, keyword)
3104 10406 : CALL keyword_release(keyword)
3105 :
3106 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
3107 : description="Scaling factor of the result variable (a).", &
3108 10406 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
3109 10406 : CALL section_add_keyword(subsection, keyword)
3110 10406 : CALL keyword_release(keyword)
3111 :
3112 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
3113 : description="Index of the original MO (x). "// &
3114 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
3115 : "the highest MO and to 3 for the highest MO-2. "// &
3116 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
3117 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
3118 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
3119 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
3120 : "Do not set to zero or negative values.", &
3121 10406 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
3122 10406 : CALL section_add_keyword(subsection, keyword)
3123 10406 : CALL keyword_release(keyword)
3124 :
3125 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
3126 : description="Specifies the MO according to "// &
3127 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
3128 : "of MARK_STATES in MOLECULAR_STATES", &
3129 10406 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
3130 10406 : CALL section_add_keyword(subsection, keyword)
3131 10406 : CALL keyword_release(keyword)
3132 :
3133 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
3134 : description="Spin of the MO (x) to be modified.", &
3135 : enum_c_vals=s2a("Alpha", "Beta"), &
3136 : enum_i_vals=[1, 2], & ! direct index in array
3137 : default_i_val=1, &
3138 10406 : enum_desc=s2a("Majority spin", "Minority spin"))
3139 10406 : CALL section_add_keyword(subsection, keyword)
3140 10406 : CALL keyword_release(keyword)
3141 :
3142 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
3143 : description="Scaling factor of the original variable (b).", &
3144 10406 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
3145 10406 : CALL section_add_keyword(subsection, keyword)
3146 10406 : CALL keyword_release(keyword)
3147 :
3148 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
3149 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
3150 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
3151 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
3152 : usage="ORIG_TYPE OCCUPIED", &
3153 : default_i_val=wfn_mix_orig_occ, &
3154 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
3155 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
3156 : "The original MO is taken from the result of additional MOs calculated a "// &
3157 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
3158 : "The orginal MO is from an external .wfn file. Use the keyword "// &
3159 : "ORIG_EXT_FILE_NAME to define its name."), &
3160 10406 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
3161 10406 : CALL section_add_keyword(subsection, keyword)
3162 10406 : CALL keyword_release(keyword)
3163 :
3164 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
3165 : description="Name of the wavefunction file to read the original MO from. "// &
3166 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
3167 : "If no file is specified, the run will crash. "// &
3168 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
3169 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
3170 : "from the SCF cycle.", &
3171 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
3172 10406 : default_lc_val="EMPTY")
3173 10406 : CALL section_add_keyword(subsection, keyword)
3174 10406 : CALL keyword_release(keyword)
3175 :
3176 10406 : CALL section_add_subsection(section, subsection)
3177 10406 : CALL section_release(subsection)
3178 :
3179 10406 : END SUBROUTINE create_wfn_mix_section
3180 :
3181 : ! **************************************************************************************************
3182 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
3183 : !> \param section the section to be created
3184 : !> \par History
3185 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
3186 : !> \author Mohammad Hossein Bani-Hashemian
3187 : ! **************************************************************************************************
3188 10406 : SUBROUTINE create_implicit_psolver_section(section)
3189 : TYPE(section_type), POINTER :: section
3190 :
3191 : TYPE(keyword_type), POINTER :: keyword
3192 : TYPE(section_type), POINTER :: print_key
3193 :
3194 10406 : CPASSERT(.NOT. ASSOCIATED(section))
3195 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
3196 : description="Controls printing of cube files for data from the implicit "// &
3197 : "(generalized) Poisson solver.", &
3198 : citations=[BaniHashemian2016], &
3199 20812 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
3200 :
3201 10406 : NULLIFY (keyword, print_key)
3202 :
3203 : ! dielectric constant function
3204 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
3205 : description="Controls the printing of a cube file with dielectric constant from "// &
3206 : "the implicit (generalized) Poisson solver.", &
3207 10406 : print_level=high_print_level, filename="")
3208 :
3209 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3210 : description="The stride (X,Y,Z) used to write the cube file "// &
3211 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3212 : " 1 number valid for all components.", &
3213 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3214 10406 : CALL section_add_keyword(print_key, keyword)
3215 10406 : CALL keyword_release(keyword)
3216 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3217 : description="append the cube files when they already exist", &
3218 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3219 10406 : CALL section_add_keyword(print_key, keyword)
3220 10406 : CALL keyword_release(keyword)
3221 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3222 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3223 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3224 10406 : CALL section_add_keyword(print_key, keyword)
3225 10406 : CALL keyword_release(keyword)
3226 :
3227 10406 : CALL section_add_subsection(section, print_key)
3228 10406 : CALL section_release(print_key)
3229 :
3230 : ! dirichlet type constraints
3231 : CALL cp_print_key_section_create( &
3232 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3233 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3234 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3235 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3236 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3237 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3238 : " switched off.", &
3239 10406 : print_level=high_print_level, filename="")
3240 :
3241 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3242 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3243 : "generates cube files as many as the total number of tiles.", &
3244 : usage="TILE_CUBES <logical>", &
3245 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3246 10406 : CALL section_add_keyword(print_key, keyword)
3247 10406 : CALL keyword_release(keyword)
3248 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3249 : description="The stride (X,Y,Z) used to write the cube file "// &
3250 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3251 : " 1 number valid for all components.", &
3252 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3253 10406 : CALL section_add_keyword(print_key, keyword)
3254 10406 : CALL keyword_release(keyword)
3255 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3256 : description="append the cube files when they already exist", &
3257 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3258 10406 : CALL section_add_keyword(print_key, keyword)
3259 10406 : CALL keyword_release(keyword)
3260 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3261 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3262 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3263 10406 : CALL section_add_keyword(print_key, keyword)
3264 10406 : CALL keyword_release(keyword)
3265 :
3266 10406 : CALL section_add_subsection(section, print_key)
3267 10406 : CALL section_release(print_key)
3268 :
3269 : ! charge introduced by Lagrange multipliers
3270 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3271 : description="Controls the printing of cube files with penalty charges induced to "// &
3272 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3273 10406 : print_level=high_print_level, filename="")
3274 :
3275 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3276 : description="The stride (X,Y,Z) used to write the cube file "// &
3277 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3278 : " 1 number valid for all components.", &
3279 10406 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3280 10406 : CALL section_add_keyword(print_key, keyword)
3281 10406 : CALL keyword_release(keyword)
3282 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3283 : description="append the cube files when they already exist", &
3284 10406 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3285 10406 : CALL section_add_keyword(print_key, keyword)
3286 10406 : CALL keyword_release(keyword)
3287 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3288 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3289 10406 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3290 10406 : CALL section_add_keyword(print_key, keyword)
3291 10406 : CALL keyword_release(keyword)
3292 :
3293 10406 : CALL section_add_subsection(section, print_key)
3294 10406 : CALL section_release(print_key)
3295 :
3296 10406 : END SUBROUTINE create_implicit_psolver_section
3297 :
3298 : ! **************************************************************************************************
3299 : !> \brief creates the interpolation section for the periodic QM/MM
3300 : !> \param section ...
3301 : !> \author tlaino
3302 : ! **************************************************************************************************
3303 10406 : SUBROUTINE create_gspace_interp_section(section)
3304 : TYPE(section_type), POINTER :: section
3305 :
3306 : TYPE(keyword_type), POINTER :: keyword
3307 : TYPE(section_type), POINTER :: print_key
3308 :
3309 10406 : CPASSERT(.NOT. ASSOCIATED(section))
3310 : CALL section_create(section, __LOCATION__, name="interpolator", &
3311 : description="controls the interpolation for the G-space term", &
3312 10406 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3313 :
3314 10406 : NULLIFY (keyword, print_key)
3315 :
3316 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3317 : description="the approximate inverse to use to get the starting point"// &
3318 : " for the linear solver of the spline3 methods", &
3319 : usage="aint_precond copy", &
3320 : default_i_val=precond_spl3_aint, &
3321 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3322 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3323 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3324 10406 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3325 10406 : CALL section_add_keyword(section, keyword)
3326 10406 : CALL keyword_release(keyword)
3327 :
3328 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3329 : description="The preconditioner used"// &
3330 : " for the linear solver of the spline3 methods", &
3331 : usage="precond copy", &
3332 : default_i_val=precond_spl3_3, &
3333 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3334 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3335 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3336 10406 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3337 10406 : CALL section_add_keyword(section, keyword)
3338 10406 : CALL keyword_release(keyword)
3339 :
3340 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3341 : description="accuracy on the solution for spline3 the interpolators", &
3342 10406 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3343 10406 : CALL section_add_keyword(section, keyword)
3344 10406 : CALL keyword_release(keyword)
3345 :
3346 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3347 : description="accuracy on the residual for spline3 the interpolators", &
3348 10406 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3349 10406 : CALL section_add_keyword(section, keyword)
3350 10406 : CALL keyword_release(keyword)
3351 :
3352 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3353 : variants=['maxiter'], &
3354 : description="the maximum number of iterations", &
3355 20812 : usage="max_iter 200", default_i_val=100)
3356 10406 : CALL section_add_keyword(section, keyword)
3357 10406 : CALL keyword_release(keyword)
3358 :
3359 10406 : NULLIFY (print_key)
3360 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3361 : description="if convergence information about the linear solver"// &
3362 : " of the spline methods should be printed", &
3363 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3364 : each_iter_values=[10], filename="__STD_OUT__", &
3365 10406 : add_last=add_last_numeric)
3366 10406 : CALL section_add_subsection(section, print_key)
3367 10406 : CALL section_release(print_key)
3368 :
3369 10406 : END SUBROUTINE create_gspace_interp_section
3370 :
3371 : END MODULE input_cp2k_print_dft
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