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_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : 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 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE kpoint_mo_dump, ONLY: mokp_overlap_gto, mokp_overlap_matrix
154 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
155 : do_pw_grid_blocked_free, &
156 : do_pw_grid_blocked_true
157 : USE pw_spline_utils, ONLY: no_precond, &
158 : precond_spl3_1, &
159 : precond_spl3_2, &
160 : precond_spl3_3, &
161 : precond_spl3_aint, &
162 : precond_spl3_aint2
163 : USE qs_density_mixing_types, ONLY: create_mixing_section
164 : USE qs_fb_input, ONLY: create_filtermatrix_section
165 : USE qs_mom_types, ONLY: create_mom_section
166 : USE string_utilities, ONLY: newline, &
167 : 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 :: create_print_dft_section, create_pdos_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 9536 : 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 9536 : CPASSERT(.NOT. ASSOCIATED(section))
194 : CALL section_create(section, __LOCATION__, name="PRINT", &
195 : description="Section of possible print options in DFT code.", &
196 9536 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
197 :
198 9536 : 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 9536 : print_level=silent_print_level, filename="__STD_OUT__")
203 9536 : CALL section_add_subsection(section, print_key)
204 9536 : 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 9536 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
209 9536 : CALL section_add_subsection(section, print_key)
210 9536 : 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 9536 : print_level=high_print_level, filename="__STD_OUT__")
215 9536 : CALL section_add_subsection(section, print_key)
216 9536 : 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 9536 : 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 9536 : default_i_val=6)
225 9536 : CALL section_add_keyword(print_key, keyword)
226 9536 : CALL keyword_release(keyword)
227 :
228 9536 : CALL section_add_subsection(section, print_key)
229 9536 : 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 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
241 9536 : CALL section_add_keyword(print_key, keyword)
242 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
251 9536 : CALL section_add_keyword(print_key, keyword)
252 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
261 9536 : CALL section_add_keyword(print_key, keyword)
262 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
270 9536 : CALL section_add_keyword(print_key, keyword)
271 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
280 9536 : CALL section_add_keyword(print_key, keyword)
281 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
289 9536 : CALL section_add_keyword(print_key, keyword)
290 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
298 9536 : CALL section_add_keyword(print_key, keyword)
299 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
308 9536 : CALL section_add_keyword(print_key, keyword)
309 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
318 9536 : CALL section_add_keyword(print_key, keyword)
319 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
327 9536 : CALL section_add_keyword(print_key, keyword)
328 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
336 9536 : CALL section_add_keyword(print_key, keyword)
337 9536 : 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 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
344 9536 : CALL section_add_keyword(print_key, keyword)
345 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
353 9536 : CALL section_add_keyword(print_key, keyword)
354 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
362 9536 : CALL section_add_keyword(print_key, keyword)
363 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
371 9536 : CALL section_add_keyword(print_key, keyword)
372 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
380 9536 : CALL section_add_keyword(print_key, keyword)
381 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
389 9536 : CALL section_add_keyword(print_key, keyword)
390 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
398 9536 : CALL section_add_keyword(print_key, keyword)
399 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
407 9536 : CALL section_add_keyword(print_key, keyword)
408 9536 : 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 9536 : lone_keyword_l_val=.TRUE.)
416 9536 : CALL section_add_keyword(print_key, keyword)
417 9536 : CALL keyword_release(keyword)
418 :
419 9536 : CALL section_add_subsection(section, print_key)
420 9536 : 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 9536 : print_level=high_print_level, filename="__STD_OUT__")
426 9536 : CALL section_add_subsection(section, print_key)
427 9536 : 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 9536 : 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 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 9536 : CALL section_add_keyword(print_key, keyword)
436 9536 : CALL keyword_release(keyword)
437 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
438 : description="Specify the number of digits used to print the AO matrices", &
439 9536 : default_i_val=6)
440 9536 : CALL section_add_keyword(print_key, keyword)
441 9536 : CALL keyword_release(keyword)
442 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
443 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
444 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 9536 : CALL section_add_keyword(print_key, keyword)
446 9536 : CALL keyword_release(keyword)
447 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
448 : description="If the printkey is activated controls the printing of the density (P) matrix", &
449 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
450 9536 : CALL section_add_keyword(print_key, keyword)
451 9536 : CALL keyword_release(keyword)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
454 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
455 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9536 : CALL section_add_keyword(print_key, keyword)
457 9536 : CALL keyword_release(keyword)
458 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
459 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
460 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
461 9536 : CALL section_add_keyword(print_key, keyword)
462 9536 : CALL keyword_release(keyword)
463 : CALL keyword_create( &
464 : keyword, __LOCATION__, name="MATRIX_VXC", &
465 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
466 : "Only the GGA part for GPW is printed", &
467 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
468 9536 : CALL section_add_keyword(print_key, keyword)
469 9536 : CALL keyword_release(keyword)
470 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
471 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
472 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 9536 : CALL section_add_keyword(print_key, keyword)
474 9536 : CALL keyword_release(keyword)
475 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
476 : description="If the printkey is activated controls the printing of the overlap matrix", &
477 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 9536 : CALL section_add_keyword(print_key, keyword)
479 9536 : CALL keyword_release(keyword)
480 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
481 : description="Controls the printing of the [H,r] commutator matrix", &
482 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
483 9536 : CALL section_add_keyword(print_key, keyword)
484 9536 : CALL keyword_release(keyword)
485 :
486 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
487 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
488 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
489 9536 : CALL section_add_keyword(print_key, keyword)
490 9536 : CALL keyword_release(keyword)
491 : CALL keyword_create( &
492 : keyword, __LOCATION__, name="PSO", &
493 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
494 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
495 9536 : CALL section_add_keyword(print_key, keyword)
496 9536 : CALL keyword_release(keyword)
497 : CALL keyword_create( &
498 : keyword, __LOCATION__, name="EFG", &
499 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
500 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 9536 : CALL section_add_keyword(print_key, keyword)
502 9536 : CALL keyword_release(keyword)
503 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
504 : description="If the printkey is activated controls the printing of the potential energy matrix", &
505 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
506 9536 : CALL section_add_keyword(print_key, keyword)
507 9536 : CALL keyword_release(keyword)
508 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
509 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
510 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
511 9536 : CALL section_add_keyword(print_key, keyword)
512 9536 : CALL keyword_release(keyword)
513 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
514 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
515 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 9536 : CALL section_add_keyword(print_key, keyword)
517 9536 : CALL keyword_release(keyword)
518 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
519 : description="If the printkey is activated controls the printing of the w matrix", &
520 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
521 9536 : CALL section_add_keyword(print_key, keyword)
522 9536 : CALL keyword_release(keyword)
523 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
524 : description="If the printkey is activated controls the printing of the w matrix", &
525 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
526 9536 : CALL section_add_keyword(print_key, keyword)
527 9536 : CALL keyword_release(keyword)
528 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
529 : description="If the printkey is activated controls the printing "// &
530 : "of derivatives (for the matrixes that support this)", &
531 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
532 9536 : CALL section_add_keyword(print_key, keyword)
533 9536 : CALL keyword_release(keyword)
534 9536 : CALL section_add_subsection(section, print_key)
535 9536 : CALL section_release(print_key)
536 :
537 : CALL cp_print_key_section_create( &
538 : print_key, __LOCATION__, "MO", &
539 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
540 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
541 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
542 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
543 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
544 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
545 9536 : print_level=high_print_level, filename="__STD_OUT__")
546 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
547 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
548 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
549 9536 : CALL section_add_keyword(print_key, keyword)
550 9536 : CALL keyword_release(keyword)
551 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
552 : variants=s2a("EIGENVALUES", "EIGVALS"), &
553 : description="Print the MO energies (eigenvalues).", &
554 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
555 9536 : CALL section_add_keyword(print_key, keyword)
556 9536 : CALL keyword_release(keyword)
557 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
558 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
559 : description="Print the MO coefficients (eigenvectors).", &
560 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
561 9536 : CALL section_add_keyword(print_key, keyword)
562 9536 : CALL keyword_release(keyword)
563 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
564 : variants=s2a("OCCNUMS"), &
565 : description="Print the MO occupation numbers.", &
566 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
567 9536 : CALL section_add_keyword(print_key, keyword)
568 9536 : CALL keyword_release(keyword)
569 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
570 : variants=s2a("OCCNUMSTATS"), &
571 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
572 : " First logical toggles stats printing, first real is the occupied threshold.", &
573 : type_of_var=char_t, n_var=-1, &
574 : default_c_vals=[".FALSE.", "1.0E-6 "], &
575 : lone_keyword_c_vals=[".TRUE."], &
576 38144 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
577 9536 : CALL section_add_keyword(print_key, keyword)
578 9536 : CALL keyword_release(keyword)
579 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
580 : description="Specify the number of digits used to print the MO information.", &
581 9536 : default_i_val=6)
582 9536 : CALL section_add_keyword(print_key, keyword)
583 9536 : CALL keyword_release(keyword)
584 : CALL keyword_create(keyword, __LOCATION__, &
585 : name="MO_INDEX_RANGE", &
586 : variants=s2a("MO_RANGE", "RANGE"), &
587 : description="Print only the requested subset of MOs. The indices of the first and "// &
588 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
589 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
590 : repeats=.FALSE., &
591 : n_var=2, &
592 : type_of_var=integer_t, &
593 : default_i_vals=[0, 0], &
594 9536 : usage="MO_INDEX_RANGE 10 15")
595 9536 : CALL section_add_keyword(print_key, keyword)
596 9536 : CALL keyword_release(keyword)
597 9536 : CALL section_add_subsection(section, print_key)
598 9536 : CALL section_release(print_key)
599 :
600 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
601 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
602 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
603 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
604 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
605 : usage="NDIGITS {int}", &
606 9536 : default_i_val=3)
607 9536 : CALL section_add_keyword(print_key, keyword)
608 9536 : CALL keyword_release(keyword)
609 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
610 : description="Representation of Gaussian-type orbitals", &
611 : default_i_val=gto_spherical, &
612 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
613 : enum_desc=s2a( &
614 : "Cartesian Gaussian orbitals. Use with caution", &
615 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
616 9536 : enum_i_vals=[gto_cartesian, gto_spherical])
617 9536 : CALL section_add_keyword(print_key, keyword)
618 9536 : CALL keyword_release(keyword)
619 9536 : CALL section_add_subsection(section, print_key)
620 9536 : CALL section_release(print_key)
621 :
622 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
623 : description="Write k-point MO information to `.mokp` file. "// &
624 : "The information of cell and k-points is given at first. Then, "// &
625 : "the coefficients of molecular orbitals are always written, "// &
626 : "while users can choose whether to write GTO basis information "// &
627 : "or directly overlap matrices though `OVERLAP_EXPORT_TYPE` keyword.", &
628 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
629 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
630 : description="Specifies the number of significant digits retained.", &
631 : usage="NDIGITS {int}", &
632 9536 : default_i_val=9)
633 9536 : CALL section_add_keyword(print_key, keyword)
634 9536 : CALL keyword_release(keyword)
635 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP_EXPORT_TYPE", &
636 : description="How detailed information is provided. "// &
637 : "GTO writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
638 : "MATRIX writes S(k) directly (larger file, ready to use).", &
639 : default_i_val=mokp_overlap_gto, &
640 : enum_c_vals=s2a("GTO", "MATRIX"), &
641 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
642 : "Write explicit overlap matrices S(k) for all k-points"), &
643 9536 : enum_i_vals=[mokp_overlap_gto, mokp_overlap_matrix])
644 9536 : CALL section_add_keyword(print_key, keyword)
645 9536 : CALL keyword_release(keyword)
646 9536 : CALL section_add_subsection(section, print_key)
647 9536 : CALL section_release(print_key)
648 :
649 9536 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
650 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
651 : description="append the cube files when they already exist", &
652 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
653 9536 : CALL section_add_keyword(print_key, keyword)
654 9536 : CALL keyword_release(keyword)
655 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
656 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
657 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
658 9536 : CALL section_add_keyword(print_key, keyword)
659 9536 : CALL keyword_release(keyword)
660 9536 : CALL section_add_subsection(section, print_key)
661 9536 : CALL section_release(print_key)
662 :
663 : CALL create_mo_section( &
664 9536 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
665 9536 : CALL add_generic_openpmd_arguments(print_key)
666 9536 : CALL section_add_subsection(section, print_key)
667 9536 : CALL section_release(print_key)
668 :
669 9536 : CALL create_stm_section(print_key)
670 9536 : CALL section_add_subsection(section, print_key)
671 9536 : CALL section_release(print_key)
672 :
673 9536 : CALL create_wfn_mix_section(subsection)
674 9536 : CALL section_add_subsection(section, subsection)
675 9536 : CALL section_release(subsection)
676 :
677 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
678 : description="Write a TREXIO file to disk.", &
679 9536 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
680 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
681 : description="Body of Filename for the trexio file.", &
682 : usage="FILENAME {name}", default_c_val="TREXIO", &
683 9536 : type_of_var=char_t)
684 9536 : CALL section_add_keyword(subsection, keyword)
685 9536 : CALL keyword_release(keyword)
686 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
687 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
688 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
689 9536 : CALL section_add_keyword(subsection, keyword)
690 9536 : CALL keyword_release(keyword)
691 9536 : CALL section_add_subsection(section, subsection)
692 9536 : CALL section_release(subsection)
693 :
694 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
695 : description="Controls the printing of some gapw related information (debug).", &
696 9536 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
697 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
698 : description="If the printkey is activated controls if information on"// &
699 : " the projectors is printed.", &
700 9536 : print_level=debug_print_level, filename="__STD_OUT__")
701 9536 : CALL section_add_subsection(subsection, print_key)
702 9536 : CALL section_release(print_key)
703 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
704 : description="If the printkey is activated controls if information on rho0 is printed.", &
705 9536 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
706 9536 : CALL section_add_subsection(subsection, print_key)
707 9536 : CALL section_release(print_key)
708 9536 : CALL section_add_subsection(section, subsection)
709 9536 : CALL section_release(subsection)
710 :
711 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
712 : description="Controls the printing of dft control parameters.", &
713 9536 : print_level=medium_print_level, filename="__STD_OUT__")
714 9536 : CALL section_add_subsection(section, print_key)
715 9536 : CALL section_release(print_key)
716 :
717 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
718 : description="Controls the printing of kpoint information.", &
719 9536 : print_level=medium_print_level, filename="__STD_OUT__")
720 9536 : CALL section_add_subsection(section, print_key)
721 9536 : CALL section_release(print_key)
722 :
723 9536 : NULLIFY (subsection)
724 9536 : CALL create_bandstructure_section(subsection)
725 9536 : CALL section_add_subsection(section, subsection)
726 9536 : CALL section_release(subsection)
727 :
728 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
729 : description="Controls the checking and printing of an estimate "// &
730 : "of the overlap matrix condition number", &
731 9536 : print_level=debug_print_level, filename="__STD_OUT__")
732 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
733 : description="Calculate an estimate of the 1-norm condition number", &
734 9536 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
735 9536 : CALL section_add_keyword(print_key, keyword)
736 9536 : CALL keyword_release(keyword)
737 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
738 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
739 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
740 9536 : CALL section_add_keyword(print_key, keyword)
741 9536 : CALL keyword_release(keyword)
742 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
743 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
744 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
745 9536 : CALL section_add_keyword(print_key, keyword)
746 9536 : CALL keyword_release(keyword)
747 9536 : CALL section_add_subsection(section, print_key)
748 9536 : CALL section_release(print_key)
749 :
750 : CALL create_e_density_section( &
751 : print_key, &
752 : "E_DENSITY_OPENPMD", &
753 : "openPMD", &
754 : [1, 1, 1], &
755 : "STRIDE 1 1 1", &
756 9536 : debug_print_level + 1)
757 9536 : CALL add_generic_openpmd_arguments(print_key)
758 9536 : CALL section_add_subsection(section, print_key)
759 9536 : CALL section_release(print_key)
760 :
761 9536 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
762 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
763 : description="append the cube files when they already exist", &
764 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
765 9536 : CALL section_add_keyword(print_key, keyword)
766 9536 : CALL keyword_release(keyword)
767 :
768 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
769 : description="It activates the print out of exponents and coefficients for the"// &
770 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
771 : " The resulting core dansities are needed to compute the form factors."// &
772 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
773 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
774 : " In this case the keyword SOFT_DENSITY is enabled.", &
775 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
776 9536 : CALL section_add_keyword(print_key, keyword)
777 9536 : CALL keyword_release(keyword)
778 :
779 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
780 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
781 9536 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
782 9536 : CALL section_add_keyword(print_key, keyword)
783 9536 : CALL keyword_release(keyword)
784 :
785 9536 : CALL section_add_subsection(section, print_key)
786 9536 : CALL section_release(print_key)
787 :
788 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
789 : description="Controls printing of cube files with "// &
790 : "the total density (electrons+atomic core). Note that "// &
791 : "the value of the total density is positive where the "// &
792 : "electron density dominates and negative where the core is. "// &
793 : "When GPW is enabled this will simply print the combined density "// &
794 : "of the valence electrons and charge-balanced core. In GAPW the "// &
795 : "electronic density (hard+soft plus a correction term) is printed "// &
796 : "together with the charge-balanced core density to produce a complete "// &
797 : "representation of the total density.", &
798 9536 : print_level=high_print_level, filename="")
799 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
800 : description="The stride (X,Y,Z) used to write the cube file "// &
801 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
802 : " 1 number valid for all components.", &
803 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
804 9536 : CALL section_add_keyword(print_key, keyword)
805 9536 : CALL keyword_release(keyword)
806 :
807 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
808 : description="append the cube files when they already exist", &
809 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
810 9536 : CALL section_add_keyword(print_key, keyword)
811 9536 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
814 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
815 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
816 9536 : CALL section_add_keyword(print_key, keyword)
817 9536 : CALL keyword_release(keyword)
818 :
819 9536 : CALL section_add_subsection(section, print_key)
820 9536 : CALL section_release(print_key)
821 :
822 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
823 : description="Controls the printing of a cube file with eletrostatic"// &
824 : " potential generated by the total density (electrons+ions). It is"// &
825 : " valid only for QS with GPW formalism."// &
826 : " Note that by convention the potential has opposite sign than the expected physical one.", &
827 9536 : print_level=high_print_level, filename="")
828 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
829 : description="The stride (X,Y,Z) used to write the cube file "// &
830 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
831 : " 1 number valid for all components.", &
832 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
833 9536 : CALL section_add_keyword(print_key, keyword)
834 9536 : CALL keyword_release(keyword)
835 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
836 : description="append the cube files when they already exist", &
837 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
838 9536 : CALL section_add_keyword(print_key, keyword)
839 9536 : CALL keyword_release(keyword)
840 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
841 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
842 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
843 9536 : CALL section_add_keyword(print_key, keyword)
844 9536 : CALL keyword_release(keyword)
845 :
846 9536 : CALL section_add_subsection(section, print_key)
847 9536 : CALL section_release(print_key)
848 :
849 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
850 : description="Controls the printing of a cube file with external"// &
851 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
852 9536 : print_level=high_print_level, filename="")
853 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
854 : description="The stride (X,Y,Z) used to write the cube file "// &
855 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
856 : " 1 number valid for all components.", &
857 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
858 9536 : CALL section_add_keyword(print_key, keyword)
859 9536 : CALL keyword_release(keyword)
860 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
861 : description="append the cube files when they already exist", &
862 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
863 9536 : CALL section_add_keyword(print_key, keyword)
864 9536 : CALL keyword_release(keyword)
865 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
866 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
867 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
868 9536 : CALL section_add_keyword(print_key, keyword)
869 9536 : CALL keyword_release(keyword)
870 9536 : CALL section_add_subsection(section, print_key)
871 9536 : CALL section_release(print_key)
872 :
873 : ! Output of BQB volumetric files
874 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
875 : description="Controls the output of the electron density to the losslessly"// &
876 : " compressed BQB file format, see [Brehm2018]"// &
877 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
878 : " Currently does not work with changing cell vector (NpT ensemble).", &
879 : print_level=debug_print_level + 1, filename="", &
880 19072 : citations=[Brehm2018])
881 :
882 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
883 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
884 9536 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
885 9536 : CALL section_add_keyword(print_key, keyword)
886 9536 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
889 : description="Stores the step number and simulation time in the comment line of each BQB"// &
890 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
891 9536 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
892 9536 : CALL section_add_keyword(print_key, keyword)
893 9536 : CALL keyword_release(keyword)
894 :
895 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
896 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
897 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
898 9536 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
899 9536 : CALL section_add_keyword(print_key, keyword)
900 9536 : CALL keyword_release(keyword)
901 :
902 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
903 : description="Specify this keyword to overwrite the output BQB file if"// &
904 : " it already exists. By default, the data is appended to an existing file.", &
905 9536 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
906 9536 : CALL section_add_keyword(print_key, keyword)
907 9536 : CALL keyword_release(keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
910 : description="Controls how many previous steps are taken into account for extrapolation in"// &
911 : " compression. Use a value of 1 to compress the frames independently.", &
912 9536 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
913 9536 : CALL section_add_keyword(print_key, keyword)
914 9536 : CALL keyword_release(keyword)
915 :
916 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
917 : description="Allows to supply previously optimized compression parameters via a"// &
918 : " parameter key (alphanumeric character sequence starting with 'at')."// &
919 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
920 : " assume it is a variable name in the input", &
921 9536 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
922 9536 : CALL section_add_keyword(print_key, keyword)
923 9536 : CALL keyword_release(keyword)
924 :
925 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
926 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
927 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
928 : default_i_val=bqb_opt_quick, &
929 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
930 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
931 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
932 9536 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
933 9536 : CALL section_add_keyword(print_key, keyword)
934 9536 : CALL keyword_release(keyword)
935 :
936 9536 : CALL section_add_subsection(section, print_key)
937 9536 : CALL section_release(print_key)
938 :
939 : ! Voronoi Integration via LibVori
940 9536 : CALL create_print_voronoi_section(print_key)
941 9536 : CALL section_add_subsection(section, print_key)
942 9536 : CALL section_release(print_key)
943 :
944 : ! cube files for data generated by the implicit (generalized) Poisson solver
945 9536 : CALL create_implicit_psolver_section(subsection)
946 9536 : CALL section_add_subsection(section, subsection)
947 9536 : CALL section_release(subsection)
948 :
949 : ! ZMP adding the print section for the v_xc cube
950 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
951 : description="Controls the printing of a cube file with xc"// &
952 : " potential generated by the ZMP method (for the moment). It is"// &
953 : " valid only for QS with GPW formalism .", &
954 9536 : print_level=high_print_level, filename="")
955 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
956 : description="The stride (X,Y,Z) used to write the cube file "// &
957 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
958 : " 1 number valid for all components.", &
959 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
960 9536 : CALL section_add_keyword(print_key, keyword)
961 9536 : CALL keyword_release(keyword)
962 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
963 : description="append the cube files when they already exist", &
964 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
965 9536 : CALL section_add_keyword(print_key, keyword)
966 9536 : CALL keyword_release(keyword)
967 :
968 9536 : CALL section_add_subsection(section, print_key)
969 9536 : CALL section_release(print_key)
970 :
971 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
972 : description="Controls the printing of cube files with electric"// &
973 : " field generated by the total density (electrons+ions). It is"// &
974 : " valid only for QS with GPW formalism.", &
975 9536 : print_level=high_print_level, filename="")
976 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
977 : description="The stride (X,Y,Z) used to write the cube file "// &
978 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
979 : " 1 number valid for all components.", &
980 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
981 9536 : CALL section_add_keyword(print_key, keyword)
982 9536 : CALL keyword_release(keyword)
983 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
984 : description="append the cube files when they already exist", &
985 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
986 9536 : CALL section_add_keyword(print_key, keyword)
987 9536 : CALL keyword_release(keyword)
988 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
989 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
990 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
991 9536 : CALL section_add_keyword(print_key, keyword)
992 9536 : CALL keyword_release(keyword)
993 :
994 9536 : CALL section_add_subsection(section, print_key)
995 9536 : CALL section_release(print_key)
996 :
997 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
998 : "cube", &
999 9536 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1000 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1001 : description="append the cube files when they already exist", &
1002 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1003 9536 : CALL section_add_keyword(print_key, keyword)
1004 9536 : CALL keyword_release(keyword)
1005 :
1006 9536 : CALL section_add_subsection(section, print_key)
1007 9536 : CALL section_release(print_key)
1008 :
1009 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1010 : "openPMD", &
1011 9536 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1012 9536 : CALL add_generic_openpmd_arguments(print_key)
1013 9536 : CALL section_add_subsection(section, print_key)
1014 9536 : CALL section_release(print_key)
1015 :
1016 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1017 : description="Controls the printing of cube files with the local"// &
1018 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1019 : " Meta and hybrid functionals are not possible.", &
1020 9536 : print_level=debug_print_level, filename="")
1021 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1022 : description="The stride (X,Y,Z) used to write the cube file "// &
1023 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1024 : " 1 number valid for all components.", &
1025 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1026 9536 : CALL section_add_keyword(print_key, keyword)
1027 9536 : CALL keyword_release(keyword)
1028 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1029 : description="append the cube files when they already exist", &
1030 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1031 9536 : CALL section_add_keyword(print_key, keyword)
1032 9536 : CALL keyword_release(keyword)
1033 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1034 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1035 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1036 9536 : CALL section_add_keyword(print_key, keyword)
1037 9536 : CALL keyword_release(keyword)
1038 :
1039 9536 : CALL section_add_subsection(section, print_key)
1040 9536 : CALL section_release(print_key)
1041 :
1042 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1043 : description="Controls the printing of cube files with the local"// &
1044 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1045 : " Meta and hybrid functionals are not possible.", &
1046 9536 : print_level=debug_print_level, filename="")
1047 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1048 : description="The stride (X,Y,Z) used to write the cube file "// &
1049 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1050 : " 1 number valid for all components.", &
1051 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1052 9536 : CALL section_add_keyword(print_key, keyword)
1053 9536 : CALL keyword_release(keyword)
1054 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1055 : description="append the cube files when they already exist", &
1056 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1057 9536 : CALL section_add_keyword(print_key, keyword)
1058 9536 : CALL keyword_release(keyword)
1059 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1060 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1061 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1062 9536 : CALL section_add_keyword(print_key, keyword)
1063 9536 : CALL keyword_release(keyword)
1064 :
1065 9536 : CALL section_add_subsection(section, print_key)
1066 9536 : CALL section_release(print_key)
1067 :
1068 9536 : CALL create_dos_section(print_key)
1069 9536 : CALL section_add_subsection(section, print_key)
1070 9536 : CALL section_release(print_key)
1071 :
1072 9536 : CALL create_pdos_section(print_key)
1073 9536 : CALL section_add_subsection(section, print_key)
1074 9536 : CALL section_release(print_key)
1075 :
1076 9536 : CALL create_wannier_section(print_key)
1077 9536 : CALL section_add_subsection(section, print_key)
1078 9536 : CALL section_release(print_key)
1079 :
1080 : !Printing of Moments
1081 9536 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1082 : CALL keyword_create( &
1083 : keyword, __LOCATION__, &
1084 : name="MAX_MOMENT", &
1085 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1086 : usage="MAX_MOMENT {integer}", &
1087 : repeats=.FALSE., &
1088 : n_var=1, &
1089 : type_of_var=integer_t, &
1090 9536 : default_i_val=1)
1091 9536 : CALL section_add_keyword(print_key, keyword)
1092 9536 : CALL keyword_release(keyword)
1093 : CALL keyword_create(keyword, __LOCATION__, &
1094 : name="MAGNETIC", &
1095 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1096 : usage="MAGNETIC yes", &
1097 : repeats=.FALSE., &
1098 : n_var=1, &
1099 : default_l_val=.FALSE., &
1100 9536 : lone_keyword_l_val=.TRUE.)
1101 9536 : CALL section_add_keyword(print_key, keyword)
1102 9536 : CALL keyword_release(keyword)
1103 : CALL keyword_create(keyword, __LOCATION__, &
1104 : name="VEL_REPRS", &
1105 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1106 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1107 : usage="VEL_REPRS yes", &
1108 : repeats=.FALSE., &
1109 : n_var=1, &
1110 : default_l_val=.FALSE., &
1111 9536 : lone_keyword_l_val=.TRUE.)
1112 9536 : CALL section_add_keyword(print_key, keyword)
1113 9536 : CALL keyword_release(keyword)
1114 : CALL keyword_create(keyword, __LOCATION__, &
1115 : name="COM_NL", &
1116 : description="Include non local commutator for velocity representations. "// &
1117 : "Necessary for origin independent results.", &
1118 : usage="COM_NL yes", &
1119 : repeats=.FALSE., &
1120 : n_var=1, &
1121 : default_l_val=.FALSE., &
1122 9536 : lone_keyword_l_val=.TRUE.)
1123 9536 : CALL section_add_keyword(print_key, keyword)
1124 9536 : CALL keyword_release(keyword)
1125 : CALL keyword_create(keyword, __LOCATION__, &
1126 : name="SECOND_REFERENCE_POINT", &
1127 : description="Use second reference point", &
1128 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1129 : repeats=.FALSE., &
1130 : n_var=1, &
1131 : default_l_val=.FALSE., &
1132 9536 : lone_keyword_l_val=.TRUE.)
1133 9536 : CALL section_add_keyword(print_key, keyword)
1134 9536 : CALL keyword_release(keyword)
1135 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1136 : variants=s2a("REF_2"), &
1137 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1138 : usage="REFERENCE_2 COM", &
1139 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1140 : enum_desc=s2a("Use Center of Mass", &
1141 : "Use Center of Atomic Charges", &
1142 : "Use User Defined Point (Keyword:REF_POINT)", &
1143 : "Use Origin of Coordinate System"), &
1144 : enum_i_vals=[use_mom_ref_com, &
1145 : use_mom_ref_coac, &
1146 : use_mom_ref_user, &
1147 : use_mom_ref_zero], &
1148 9536 : default_i_val=use_mom_ref_zero)
1149 9536 : CALL section_add_keyword(print_key, keyword)
1150 9536 : CALL keyword_release(keyword)
1151 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1152 : variants=s2a("REF_POINT_2"), &
1153 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1154 : usage="REFERENCE_POINT_2 x y z", &
1155 : repeats=.FALSE., &
1156 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1157 : type_of_var=real_t, &
1158 9536 : unit_str='bohr')
1159 9536 : CALL section_add_keyword(print_key, keyword)
1160 9536 : CALL keyword_release(keyword)
1161 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1162 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1163 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1164 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1165 : usage="MAX_NMO {integer}", &
1166 : repeats=.FALSE., &
1167 : n_var=1, default_i_val=10, &
1168 9536 : type_of_var=integer_t)
1169 9536 : CALL section_add_keyword(print_key, keyword)
1170 9536 : CALL keyword_release(keyword)
1171 9536 : CALL create_kpoint_set_section(subsection)
1172 9536 : CALL section_add_subsection(print_key, subsection)
1173 9536 : CALL section_release(subsection)
1174 9536 : CALL create_kpoints_section(subsection)
1175 9536 : CALL section_add_subsection(print_key, subsection)
1176 9536 : CALL section_release(subsection)
1177 9536 : CALL section_add_subsection(section, print_key)
1178 9536 : CALL section_release(print_key)
1179 :
1180 : ! Mulliken population analysis
1181 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1182 : description="Controls the printing of the Mulliken (spin) population analysis", &
1183 : print_level=medium_print_level, filename="__STD_OUT__", &
1184 9536 : common_iter_levels=1)
1185 : CALL keyword_create( &
1186 : keyword, __LOCATION__, &
1187 : name="PRINT_GOP", &
1188 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1189 : "and net charges", &
1190 : usage="PRINT_GOP yes", &
1191 : repeats=.FALSE., &
1192 : n_var=1, &
1193 : default_l_val=.FALSE., &
1194 9536 : lone_keyword_l_val=.TRUE.)
1195 9536 : CALL section_add_keyword(print_key, keyword)
1196 9536 : CALL keyword_release(keyword)
1197 : CALL keyword_create( &
1198 : keyword, __LOCATION__, &
1199 : name="PRINT_ALL", &
1200 : description="Print all information including the full net AO and overlap population matrix", &
1201 : usage="PRINT_ALL yes", &
1202 : repeats=.FALSE., &
1203 : n_var=1, &
1204 : default_l_val=.FALSE., &
1205 9536 : lone_keyword_l_val=.TRUE.)
1206 9536 : CALL section_add_keyword(print_key, keyword)
1207 9536 : CALL keyword_release(keyword)
1208 9536 : CALL section_add_subsection(section, print_key)
1209 9536 : CALL section_release(print_key)
1210 :
1211 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1212 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1213 : description="Controls the printing of the Lowdin (spin) population analysis", &
1214 : print_level=high_print_level, filename="__STD_OUT__", &
1215 9536 : common_iter_levels=1)
1216 : CALL keyword_create( &
1217 : keyword, __LOCATION__, &
1218 : name="PRINT_GOP", &
1219 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1220 : usage="PRINT_GOP yes", &
1221 : repeats=.FALSE., &
1222 : n_var=1, &
1223 : default_l_val=.FALSE., &
1224 9536 : lone_keyword_l_val=.TRUE.)
1225 9536 : CALL section_add_keyword(print_key, keyword)
1226 9536 : CALL keyword_release(keyword)
1227 : CALL keyword_create( &
1228 : keyword, __LOCATION__, &
1229 : name="PRINT_ALL", &
1230 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1231 : usage="PRINT_ALL yes", &
1232 : repeats=.FALSE., &
1233 : n_var=1, &
1234 : default_l_val=.FALSE., &
1235 9536 : lone_keyword_l_val=.TRUE.)
1236 9536 : CALL section_add_keyword(print_key, keyword)
1237 9536 : CALL keyword_release(keyword)
1238 9536 : CALL section_add_subsection(section, print_key)
1239 9536 : CALL section_release(print_key)
1240 :
1241 : ! Hirshfeld population analysis
1242 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1243 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1244 : print_level=medium_print_level, filename="__STD_OUT__", &
1245 9536 : common_iter_levels=1)
1246 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1247 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1248 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1249 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1250 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1251 9536 : CALL section_add_keyword(print_key, keyword)
1252 9536 : CALL keyword_release(keyword)
1253 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1254 : description="Type of shape function used for Hirshfeld partitioning.", &
1255 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1256 : default_i_val=shape_function_gaussian, &
1257 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1258 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1259 : "Atomic density expanded in multiple Gaussians"), &
1260 9536 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1261 9536 : CALL section_add_keyword(print_key, keyword)
1262 9536 : CALL keyword_release(keyword)
1263 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1264 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1265 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1266 : default_i_val=ref_charge_atomic, &
1267 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1268 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1269 9536 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1270 9536 : CALL section_add_keyword(print_key, keyword)
1271 9536 : CALL keyword_release(keyword)
1272 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1273 : description="Use user defined radii to generate Gaussians."// &
1274 : " These radii are defined by the keyword ATOMIC_RADII", &
1275 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1276 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1277 9536 : CALL section_add_keyword(print_key, keyword)
1278 9536 : CALL keyword_release(keyword)
1279 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1280 : description="Defines custom radii to setup the spherical Gaussians.", &
1281 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1282 : unit_str="angstrom", &
1283 9536 : type_of_var=real_t, n_var=-1)
1284 9536 : CALL section_add_keyword(print_key, keyword)
1285 9536 : CALL keyword_release(keyword)
1286 9536 : CALL section_add_subsection(section, print_key)
1287 9536 : CALL section_release(print_key)
1288 :
1289 : ! Print EEQ Charges
1290 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1291 : description="Controls the printing of the EEQ charges", &
1292 : print_level=debug_print_level, filename="__STD_OUT__", &
1293 : common_iter_levels=1, &
1294 38144 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1295 9536 : CALL section_add_subsection(section, print_key)
1296 9536 : CALL section_release(print_key)
1297 :
1298 : ! MAO (modified atomic orbital) analysis
1299 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1300 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1301 : print_level=debug_print_level, filename="__STD_OUT__", &
1302 : common_iter_levels=1, &
1303 28608 : citations=[Heinzmann1976, Ehrhardt1985])
1304 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1305 : description="Threshold for matrix elements in MAO determination.", &
1306 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1307 9536 : default_r_val=1.e-8_dp, type_of_var=real_t)
1308 9536 : CALL section_add_keyword(print_key, keyword)
1309 9536 : CALL keyword_release(keyword)
1310 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1311 : description="Basis set used to construct MAO's.", &
1312 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1313 : default_i_val=mao_basis_orb, &
1314 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1315 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1316 : "Read external basis (MAO)"), &
1317 9536 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1318 9536 : CALL section_add_keyword(print_key, keyword)
1319 9536 : CALL keyword_release(keyword)
1320 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1321 : description="Print out MAO reference basis.", &
1322 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1323 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1324 9536 : CALL section_add_keyword(print_key, keyword)
1325 9536 : CALL keyword_release(keyword)
1326 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1327 : description="Threshold for gradient in MAO optimization.", &
1328 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1329 9536 : default_r_val=1.e-4_dp, type_of_var=real_t)
1330 9536 : CALL section_add_keyword(print_key, keyword)
1331 9536 : CALL keyword_release(keyword)
1332 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1333 : description="Threshold for electron defect in MAO optimization.", &
1334 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1335 9536 : default_r_val=1.e-3_dp, type_of_var=real_t)
1336 9536 : CALL section_add_keyword(print_key, keyword)
1337 9536 : CALL keyword_release(keyword)
1338 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1339 : description="Maximum allowed iterations for MAO optimization.", &
1340 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1341 9536 : default_i_val=0, type_of_var=integer_t)
1342 9536 : CALL section_add_keyword(print_key, keyword)
1343 9536 : CALL keyword_release(keyword)
1344 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1345 : description="Neglect 3 atom terms in MAO analysis.", &
1346 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1347 9536 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1348 9536 : CALL section_add_keyword(print_key, keyword)
1349 9536 : CALL keyword_release(keyword)
1350 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1351 : description="Threshold for printing of AB shared electron numbers.", &
1352 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1353 9536 : default_r_val=1.e-2_dp, type_of_var=real_t)
1354 9536 : CALL section_add_keyword(print_key, keyword)
1355 9536 : CALL keyword_release(keyword)
1356 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1357 : description="Threshold for printing of ABC shared electron numbers.", &
1358 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1359 9536 : default_r_val=1.e-5_dp, type_of_var=real_t)
1360 9536 : CALL section_add_keyword(print_key, keyword)
1361 9536 : CALL keyword_release(keyword)
1362 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1363 : description="Calculate atomic contributions to the unassigned charge.", &
1364 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1365 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1366 9536 : CALL section_add_keyword(print_key, keyword)
1367 9536 : CALL keyword_release(keyword)
1368 9536 : CALL section_add_subsection(section, print_key)
1369 9536 : CALL section_release(print_key)
1370 :
1371 : !Minimal localized basis analysis
1372 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1373 : description="Controls the printing of the minimal localized basis analysis", &
1374 : print_level=debug_print_level, filename="__STD_OUT__", &
1375 : common_iter_levels=1, &
1376 19072 : citations=[Lu2004])
1377 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1378 : description="Threshold for matrix elements in basis determination.", &
1379 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1380 9536 : default_r_val=1.e-8_dp, type_of_var=real_t)
1381 9536 : CALL section_add_keyword(print_key, keyword)
1382 9536 : CALL keyword_release(keyword)
1383 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1384 : description="Orthogonalize the localized minimal basis.", &
1385 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1386 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1387 9536 : CALL section_add_keyword(print_key, keyword)
1388 9536 : CALL keyword_release(keyword)
1389 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1390 : description="Calculate Mayer Bond Orders.", &
1391 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1392 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1393 9536 : CALL section_add_keyword(print_key, keyword)
1394 9536 : CALL keyword_release(keyword)
1395 :
1396 9536 : NULLIFY (sub_print_key)
1397 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1398 : description="Write the minimal basis on Cube files.", &
1399 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1400 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1401 : description="The stride (X,Y,Z) used to write the cube file "// &
1402 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1403 : " 1 number valid for all components.", &
1404 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1405 9536 : CALL section_add_keyword(sub_print_key, keyword)
1406 9536 : CALL keyword_release(keyword)
1407 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1408 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1409 : "This keyword can be repeated several times "// &
1410 : "(useful if you have to specify many indexes).", &
1411 : usage="ATOM_LIST 1 2", &
1412 9536 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1413 9536 : CALL section_add_keyword(sub_print_key, keyword)
1414 9536 : CALL keyword_release(keyword)
1415 9536 : CALL section_add_subsection(print_key, sub_print_key)
1416 9536 : CALL section_release(sub_print_key)
1417 :
1418 9536 : NULLIFY (sub_print_key)
1419 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1420 : description="Write the minimal basis in Molden file format, for visualisation.", &
1421 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1422 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1423 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1424 : usage="NDIGITS {int}", &
1425 9536 : default_i_val=3)
1426 9536 : CALL section_add_keyword(sub_print_key, keyword)
1427 9536 : CALL keyword_release(keyword)
1428 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1429 : description="Representation of Gaussian-type orbitals", &
1430 : default_i_val=gto_spherical, &
1431 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1432 : enum_desc=s2a( &
1433 : "Cartesian Gaussian orbitals. Use with caution", &
1434 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1435 9536 : enum_i_vals=[gto_cartesian, gto_spherical])
1436 9536 : CALL section_add_keyword(sub_print_key, keyword)
1437 9536 : CALL keyword_release(keyword)
1438 9536 : CALL section_add_subsection(print_key, sub_print_key)
1439 9536 : CALL section_release(sub_print_key)
1440 :
1441 9536 : CALL section_add_subsection(section, print_key)
1442 9536 : CALL section_release(print_key)
1443 :
1444 : !Energy Decomposition Analysis
1445 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1446 : description="Controls energy decomposition analysis", &
1447 : print_level=debug_print_level, filename="__STD_OUT__", &
1448 : common_iter_levels=1, &
1449 19072 : citations=[Eriksen2020])
1450 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1451 : description="Use reference orbitals in canonical form.", &
1452 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1453 9536 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1454 9536 : CALL section_add_keyword(print_key, keyword)
1455 9536 : CALL keyword_release(keyword)
1456 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1457 : description="Don't localize the MOs.", &
1458 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1459 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1460 9536 : CALL section_add_keyword(print_key, keyword)
1461 9536 : CALL keyword_release(keyword)
1462 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1463 : description="Calculate detailed atomic decomposition energies.", &
1464 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1465 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1466 9536 : CALL section_add_keyword(print_key, keyword)
1467 9536 : CALL keyword_release(keyword)
1468 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1469 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1470 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1471 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1472 9536 : default_r_val=0.0_dp, type_of_var=real_t)
1473 9536 : CALL section_add_keyword(print_key, keyword)
1474 9536 : CALL keyword_release(keyword)
1475 :
1476 9536 : CALL section_add_subsection(section, print_key)
1477 9536 : CALL section_release(print_key)
1478 :
1479 : ! IAO (Intrinsic atomic orbital) analysis
1480 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1481 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1482 : print_level=debug_print_level, filename="__STD_OUT__", &
1483 : common_iter_levels=1, &
1484 19072 : citations=[Knizia2013])
1485 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1486 : description="Threshold for matrix inversion eigenvalues.", &
1487 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1488 9536 : default_r_val=0.0_dp, type_of_var=real_t)
1489 9536 : CALL section_add_keyword(print_key, keyword)
1490 9536 : CALL keyword_release(keyword)
1491 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1492 : description="Threshold in occupation for vectors included.", &
1493 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1494 9536 : default_r_val=0.0_dp, type_of_var=real_t)
1495 9536 : CALL section_add_keyword(print_key, keyword)
1496 9536 : CALL keyword_release(keyword)
1497 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1498 : description="Calculate atomic charges from IAO.", &
1499 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1500 9536 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1501 9536 : CALL section_add_keyword(print_key, keyword)
1502 9536 : CALL keyword_release(keyword)
1503 : ! IAO_MOLDEN
1504 9536 : NULLIFY (sub_print_key)
1505 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1506 : description="Write the IAO basis in Molden file format, for visualisation.", &
1507 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1508 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1509 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1510 : usage="NDIGITS {int}", &
1511 9536 : default_i_val=3)
1512 9536 : CALL section_add_keyword(sub_print_key, keyword)
1513 9536 : CALL keyword_release(keyword)
1514 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1515 : description="Representation of Gaussian-type orbitals", &
1516 : default_i_val=gto_spherical, &
1517 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1518 : enum_desc=s2a( &
1519 : "Cartesian Gaussian orbitals. Use with caution", &
1520 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1521 9536 : enum_i_vals=[gto_cartesian, gto_spherical])
1522 9536 : CALL section_add_keyword(sub_print_key, keyword)
1523 9536 : CALL keyword_release(keyword)
1524 9536 : CALL section_add_subsection(print_key, sub_print_key)
1525 9536 : CALL section_release(sub_print_key)
1526 : ! IAO_CUBES
1527 9536 : NULLIFY (sub_print_key)
1528 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1529 : description="Controls the printing of the IAO basis "// &
1530 : "as *.cube files.", &
1531 : print_level=high_print_level, common_iter_levels=1, &
1532 9536 : add_last=add_last_numeric, filename="")
1533 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1534 : description="The stride (X,Y,Z) used to write the cube file "// &
1535 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1536 : " 1 number valid for all components.", &
1537 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1538 9536 : CALL section_add_keyword(sub_print_key, keyword)
1539 9536 : CALL keyword_release(keyword)
1540 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1541 : description="append the cube files when they already exist", &
1542 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1543 9536 : CALL section_add_keyword(sub_print_key, keyword)
1544 9536 : CALL keyword_release(keyword)
1545 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1546 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1547 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1548 9536 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1549 9536 : CALL section_add_keyword(sub_print_key, keyword)
1550 9536 : CALL keyword_release(keyword)
1551 9536 : CALL section_add_subsection(print_key, sub_print_key)
1552 9536 : CALL section_release(sub_print_key)
1553 : ! One Center Expansion of IAO
1554 9536 : NULLIFY (sub_print_key)
1555 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1556 : description="Calculates single center expansion of IAOs ", &
1557 : print_level=high_print_level, common_iter_levels=1, &
1558 9536 : add_last=add_last_numeric, filename="")
1559 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1560 : description="Maximum l quantum number used in the expansion.", &
1561 9536 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1562 9536 : CALL section_add_keyword(sub_print_key, keyword)
1563 9536 : CALL keyword_release(keyword)
1564 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1565 : description="Max number of basis functions used in the expansion."// &
1566 : " Default is determined by the orbital basis set.", &
1567 9536 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1568 9536 : CALL section_add_keyword(sub_print_key, keyword)
1569 9536 : CALL keyword_release(keyword)
1570 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1571 : description="Append the OCE basis files when it already exists", &
1572 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1573 9536 : CALL section_add_keyword(sub_print_key, keyword)
1574 9536 : CALL keyword_release(keyword)
1575 9536 : CALL section_add_subsection(print_key, sub_print_key)
1576 9536 : CALL section_release(sub_print_key)
1577 : ! Intrinsic Bond orbitals
1578 9536 : NULLIFY (sub_print_key)
1579 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1580 : description="Calculate intrinsic bond orbitals using "// &
1581 : "localized MOs in IAO basis.", &
1582 : print_level=high_print_level, common_iter_levels=1, &
1583 9536 : add_last=add_last_numeric, filename="")
1584 :
1585 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1586 : description="Operator to be optimized for orbital localization", &
1587 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1588 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1589 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1590 : "Use Pipek-Mezey operator (order 4)", &
1591 : "Use L1 norm"), &
1592 9536 : default_i_val=do_iaoloc_pm2)
1593 9536 : CALL section_add_keyword(sub_print_key, keyword)
1594 9536 : CALL keyword_release(keyword)
1595 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1596 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1597 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1598 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1599 : enum_desc=s2a("Don't use energy localization.", &
1600 : "Use orbital energies for localization.", &
1601 : "Use occupation numbers for localization."), &
1602 9536 : default_i_val=do_iaoloc_enone)
1603 9536 : CALL section_add_keyword(sub_print_key, keyword)
1604 9536 : CALL keyword_release(keyword)
1605 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1606 : description="Weight given to energy localization, using f(e_i) function", &
1607 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1608 9536 : default_r_val=0.0_dp, type_of_var=real_t)
1609 9536 : CALL section_add_keyword(sub_print_key, keyword)
1610 9536 : CALL keyword_release(keyword)
1611 :
1612 : ! CHARGE CENTER AND SPREAD
1613 9536 : NULLIFY (subsection)
1614 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1615 : description="Calculation and printing of centers and spreads "// &
1616 : "of localized orbitals.", &
1617 : print_level=high_print_level, common_iter_levels=1, &
1618 9536 : add_last=add_last_numeric, filename="")
1619 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1620 : description="Use Berry phase position operator.", &
1621 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1622 9536 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1623 9536 : CALL section_add_keyword(subsection, keyword)
1624 9536 : CALL keyword_release(keyword)
1625 9536 : CALL section_add_subsection(sub_print_key, subsection)
1626 9536 : CALL section_release(subsection)
1627 : ! IBO_MOLDEN
1628 9536 : NULLIFY (subsection)
1629 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1630 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1631 9536 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1632 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1633 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1634 : usage="NDIGITS {int}", &
1635 9536 : default_i_val=3)
1636 9536 : CALL section_add_keyword(subsection, keyword)
1637 9536 : CALL keyword_release(keyword)
1638 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1639 : description="Representation of Gaussian-type orbitals", &
1640 : default_i_val=gto_spherical, &
1641 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1642 : enum_desc=s2a( &
1643 : "Cartesian Gaussian orbitals. Use with caution", &
1644 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1645 9536 : enum_i_vals=[gto_cartesian, gto_spherical])
1646 9536 : CALL section_add_keyword(subsection, keyword)
1647 9536 : CALL keyword_release(keyword)
1648 9536 : CALL section_add_subsection(sub_print_key, subsection)
1649 9536 : CALL section_release(subsection)
1650 : ! IAO_CUBES
1651 9536 : NULLIFY (subsection)
1652 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1653 : description="Controls the printing of the IBO orbitals "// &
1654 : "as *.cube files.", &
1655 : print_level=high_print_level, common_iter_levels=1, &
1656 9536 : add_last=add_last_numeric, filename="")
1657 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1658 : description="The stride (X,Y,Z) used to write the cube file "// &
1659 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1660 : " 1 number valid for all components.", &
1661 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1662 9536 : CALL section_add_keyword(subsection, keyword)
1663 9536 : CALL keyword_release(keyword)
1664 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1665 : description="append the cube files when they already exist", &
1666 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1667 9536 : CALL section_add_keyword(subsection, keyword)
1668 9536 : CALL keyword_release(keyword)
1669 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1670 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1671 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1672 9536 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1673 9536 : CALL section_add_keyword(subsection, keyword)
1674 9536 : CALL keyword_release(keyword)
1675 9536 : CALL section_add_subsection(sub_print_key, subsection)
1676 9536 : CALL section_release(subsection)
1677 9536 : CALL section_add_subsection(print_key, sub_print_key)
1678 9536 : CALL section_release(sub_print_key)
1679 :
1680 9536 : CALL section_add_subsection(section, print_key)
1681 9536 : CALL section_release(print_key)
1682 : ! END OF IAO_ANALYSIS SECTION
1683 :
1684 : !DOS from density matrix
1685 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1686 : description="Controls the printing of the DOS from the density matrix. "// &
1687 : "This allows the calculation of the DOS even in density matrix based "// &
1688 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1689 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1690 : "Hartree-Fock NYI, values will be wrong. "// &
1691 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1692 : "Assumes absence of spin polarization (so far).", &
1693 : print_level=high_print_level, common_iter_levels=3, &
1694 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1695 9536 : add_last=add_last_numeric, filename="energy-windows")
1696 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1697 : description="The number of energy windows.", &
1698 : usage="N_WINDOWS 200", &
1699 9536 : default_i_val=100)
1700 9536 : CALL section_add_keyword(print_key, keyword)
1701 9536 : CALL keyword_release(keyword)
1702 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1703 : description="Filtering threshold for sparse matrix operations.", &
1704 : usage="EPS_FILTER 1.0E-6", &
1705 9536 : default_r_val=1.0E-14_dp)
1706 9536 : CALL section_add_keyword(print_key, keyword)
1707 9536 : CALL keyword_release(keyword)
1708 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1709 : description="Restricts the energy windows to states close to the fermi level", &
1710 : usage="RESTRICT_RANGE .TRUE.", &
1711 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1712 9536 : CALL section_add_keyword(print_key, keyword)
1713 9536 : CALL keyword_release(keyword)
1714 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1715 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1716 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1717 : usage="RANGE 1", &
1718 9536 : default_r_val=1.0_dp)
1719 9536 : CALL section_add_keyword(print_key, keyword)
1720 9536 : CALL keyword_release(keyword)
1721 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1722 : description="Print the energy windows to cube files", &
1723 : usage="PRINT_CUBES .TRUE.", &
1724 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1725 9536 : CALL section_add_keyword(print_key, keyword)
1726 9536 : CALL keyword_release(keyword)
1727 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1728 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
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 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1732 9536 : CALL section_add_keyword(print_key, keyword)
1733 9536 : CALL keyword_release(keyword)
1734 9536 : CALL section_add_subsection(section, print_key)
1735 9536 : CALL section_release(print_key)
1736 :
1737 : ! Hamiltonian in CSR format
1738 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1739 : description="Write the KS matrix in CSR format into a file.", &
1740 9536 : print_level=debug_print_level, filename="")
1741 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1742 : description="Threshold on the absolute value of the elements to be printed out. "// &
1743 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1744 : "if the block contains at least one non-zero element.", &
1745 : usage="THRESHOLD {real}", &
1746 : repeats=.FALSE., &
1747 9536 : default_r_val=0.0_dp)
1748 9536 : CALL section_add_keyword(print_key, keyword)
1749 9536 : CALL keyword_release(keyword)
1750 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1751 : description="Print only the upper triangular part of the matrix. ", &
1752 : usage="UPPER_TRIANGULAR {logical}", &
1753 : repeats=.FALSE., &
1754 : default_l_val=.FALSE., &
1755 9536 : lone_keyword_l_val=.TRUE.)
1756 9536 : CALL section_add_keyword(print_key, keyword)
1757 9536 : CALL keyword_release(keyword)
1758 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1759 : description="Whether or not to generate the file in a binary format. ", &
1760 : usage="BINARY {logical}", &
1761 : repeats=.FALSE., &
1762 : default_l_val=.FALSE., &
1763 9536 : lone_keyword_l_val=.TRUE.)
1764 9536 : CALL section_add_keyword(print_key, keyword)
1765 9536 : CALL keyword_release(keyword)
1766 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1767 : description="Print the KS matrix in real-space instead of k-space.. ", &
1768 : usage="REAL_SPACE {logical}", &
1769 : repeats=.FALSE., &
1770 : default_l_val=.FALSE., &
1771 9536 : lone_keyword_l_val=.TRUE.)
1772 9536 : CALL section_add_keyword(print_key, keyword)
1773 9536 : CALL keyword_release(keyword)
1774 9536 : CALL section_add_subsection(section, print_key)
1775 9536 : CALL section_release(print_key)
1776 :
1777 : ! Overlap in CSR format
1778 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1779 : description="Write the overlap matrix in CSR format into a file.", &
1780 9536 : print_level=debug_print_level, filename="")
1781 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1782 : description="Threshold on the absolute value of the elements to be printed out. "// &
1783 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1784 : "if the block contains at least one non-zero element.", &
1785 : usage="THRESHOLD {real}", &
1786 : repeats=.FALSE., &
1787 9536 : default_r_val=0.0_dp)
1788 9536 : CALL section_add_keyword(print_key, keyword)
1789 9536 : CALL keyword_release(keyword)
1790 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1791 : description="Print only the upper triangular part of the matrix. ", &
1792 : usage="UPPER_TRIANGULAR {logical}", &
1793 : repeats=.FALSE., &
1794 : default_l_val=.FALSE., &
1795 9536 : lone_keyword_l_val=.TRUE.)
1796 9536 : CALL section_add_keyword(print_key, keyword)
1797 9536 : CALL keyword_release(keyword)
1798 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1799 : description="Whether or not to generate the file in a binary format. ", &
1800 : usage="BINARY {logical}", &
1801 : repeats=.FALSE., &
1802 : default_l_val=.FALSE., &
1803 9536 : lone_keyword_l_val=.TRUE.)
1804 9536 : CALL section_add_keyword(print_key, keyword)
1805 9536 : CALL keyword_release(keyword)
1806 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1807 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1808 : usage="REAL_SPACE {logical}", &
1809 : repeats=.FALSE., &
1810 : default_l_val=.FALSE., &
1811 9536 : lone_keyword_l_val=.TRUE.)
1812 9536 : CALL section_add_keyword(print_key, keyword)
1813 9536 : CALL keyword_release(keyword)
1814 9536 : CALL section_add_subsection(section, print_key)
1815 9536 : CALL section_release(print_key)
1816 :
1817 : ! Core Hamiltonian in CSR format
1818 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1819 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1820 9536 : print_level=debug_print_level, filename="")
1821 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1822 : description="Threshold on the absolute value of the elements to be printed out. "// &
1823 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1824 : "if the block contains at least one non-zero element.", &
1825 : usage="THRESHOLD {real}", &
1826 : repeats=.FALSE., &
1827 9536 : default_r_val=0.0_dp)
1828 9536 : CALL section_add_keyword(print_key, keyword)
1829 9536 : CALL keyword_release(keyword)
1830 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1831 : description="Print only the upper triangular part of the matrix. ", &
1832 : usage="UPPER_TRIANGULAR {logical}", &
1833 : repeats=.FALSE., &
1834 : default_l_val=.FALSE., &
1835 9536 : lone_keyword_l_val=.TRUE.)
1836 9536 : CALL section_add_keyword(print_key, keyword)
1837 9536 : CALL keyword_release(keyword)
1838 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1839 : description="Whether or not to generate the file in a binary format. ", &
1840 : usage="BINARY {logical}", &
1841 : repeats=.FALSE., &
1842 : default_l_val=.FALSE., &
1843 9536 : lone_keyword_l_val=.TRUE.)
1844 9536 : CALL section_add_keyword(print_key, keyword)
1845 9536 : CALL keyword_release(keyword)
1846 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1847 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1848 : usage="REAL_SPACE {logical}", &
1849 : repeats=.FALSE., &
1850 : default_l_val=.FALSE., &
1851 9536 : lone_keyword_l_val=.TRUE.)
1852 9536 : CALL section_add_keyword(print_key, keyword)
1853 9536 : CALL keyword_release(keyword)
1854 9536 : CALL section_add_subsection(section, print_key)
1855 9536 : CALL section_release(print_key)
1856 :
1857 : ! Density Matrix in CSR format
1858 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1859 : description="Write the density matrix in CSR format into a file.", &
1860 9536 : print_level=debug_print_level, filename="")
1861 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1862 : description="Threshold on the absolute value of the elements to be printed out. "// &
1863 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1864 : "if the block contains at least one non-zero element.", &
1865 : usage="THRESHOLD {real}", &
1866 : repeats=.FALSE., &
1867 9536 : default_r_val=0.0_dp)
1868 9536 : CALL section_add_keyword(print_key, keyword)
1869 9536 : CALL keyword_release(keyword)
1870 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1871 : description="Print only the upper triangular part of the matrix. ", &
1872 : usage="UPPER_TRIANGULAR {logical}", &
1873 : repeats=.FALSE., &
1874 : default_l_val=.FALSE., &
1875 9536 : lone_keyword_l_val=.TRUE.)
1876 9536 : CALL section_add_keyword(print_key, keyword)
1877 9536 : CALL keyword_release(keyword)
1878 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1879 : description="Whether or not to generate the file in a binary format. ", &
1880 : usage="BINARY {logical}", &
1881 : repeats=.FALSE., &
1882 : default_l_val=.FALSE., &
1883 9536 : lone_keyword_l_val=.TRUE.)
1884 9536 : CALL section_add_keyword(print_key, keyword)
1885 9536 : CALL keyword_release(keyword)
1886 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1887 : description="Print the density matrix in real-space instead of k-space.. ", &
1888 : usage="REAL_SPACE {logical}", &
1889 : repeats=.FALSE., &
1890 : default_l_val=.FALSE., &
1891 9536 : lone_keyword_l_val=.TRUE.)
1892 9536 : CALL section_add_keyword(print_key, keyword)
1893 9536 : CALL keyword_release(keyword)
1894 9536 : CALL section_add_subsection(section, print_key)
1895 9536 : CALL section_release(print_key)
1896 :
1897 : ! interaction adjacency matrix
1898 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1899 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1900 : "interaction between atoms (according to overlapping basis functions). The "// &
1901 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1902 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1903 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1904 9536 : print_level=debug_print_level, filename="")
1905 9536 : CALL section_add_subsection(section, print_key)
1906 9536 : CALL section_release(print_key)
1907 :
1908 : ! Xray diffraction
1909 : CALL cp_print_key_section_create( &
1910 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1911 : description="Calculate and print the coherent X-ray "// &
1912 : "diffraction spectrum", &
1913 : print_level=debug_print_level, &
1914 : filename="", &
1915 28608 : citations=[Krack2000, Krack2002])
1916 : CALL keyword_create( &
1917 : keyword, __LOCATION__, &
1918 : name="Q_MAX", &
1919 : variants=["Q_MAXIMUM"], &
1920 : description="Maximum Q value calculated for the spectrum", &
1921 : usage="Q_MAX {real}", &
1922 : repeats=.FALSE., &
1923 : n_var=1, &
1924 : type_of_var=real_t, &
1925 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1926 : unit_str="angstrom^-1"), &
1927 19072 : unit_str="angstrom^-1")
1928 9536 : CALL section_add_keyword(print_key, keyword)
1929 9536 : CALL keyword_release(keyword)
1930 9536 : CALL section_add_subsection(section, print_key)
1931 9536 : CALL section_release(print_key)
1932 :
1933 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1934 : description="Calculate and print the electric field gradients "// &
1935 : "at atomic positions", &
1936 : print_level=debug_print_level, &
1937 9536 : filename="__STD_OUT__")
1938 :
1939 : CALL keyword_create(keyword, __LOCATION__, &
1940 : name="INTERPOLATION", &
1941 : description="Use interpolation method from real space grid", &
1942 : usage="INTERPOLATION {logical}", &
1943 : repeats=.FALSE., &
1944 : n_var=1, &
1945 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1946 9536 : CALL section_add_keyword(print_key, keyword)
1947 9536 : CALL keyword_release(keyword)
1948 :
1949 : CALL keyword_create(keyword, __LOCATION__, &
1950 : name="GSPACE_SMOOTHING", &
1951 : description="Use a G-space smoothing function", &
1952 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1953 : repeats=.FALSE., &
1954 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1955 9536 : type_of_var=real_t)
1956 9536 : CALL section_add_keyword(print_key, keyword)
1957 9536 : CALL keyword_release(keyword)
1958 :
1959 : CALL keyword_create(keyword, __LOCATION__, &
1960 : name="DEBUG", &
1961 : description="Print additional debug output", &
1962 : usage="DEBUG {logical}", &
1963 : repeats=.FALSE., &
1964 : n_var=1, &
1965 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1966 9536 : CALL section_add_keyword(print_key, keyword)
1967 9536 : CALL keyword_release(keyword)
1968 :
1969 9536 : CALL create_gspace_interp_section(subsection)
1970 9536 : CALL section_add_subsection(print_key, subsection)
1971 9536 : CALL section_release(subsection)
1972 :
1973 9536 : CALL section_add_subsection(section, print_key)
1974 9536 : CALL section_release(print_key)
1975 :
1976 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1977 : description="Print the two quantities needed in the basis molopt generation:"// &
1978 : " total energy and condition number of the overlap matrix (S matrix)", &
1979 : print_level=debug_print_level, &
1980 9536 : filename="__STD_OUT__")
1981 9536 : CALL section_add_subsection(section, print_key)
1982 9536 : CALL section_release(print_key)
1983 :
1984 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1985 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1986 : " at atomic positions", &
1987 : print_level=debug_print_level, &
1988 9536 : filename="__STD_OUT__")
1989 :
1990 : CALL keyword_create(keyword, __LOCATION__, &
1991 : name="INTERACTION_RADIUS", &
1992 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1993 : usage="INTERACTION_RADIUS radius {real}", &
1994 : repeats=.FALSE., &
1995 : n_var=1, default_r_val=10._dp, &
1996 9536 : type_of_var=real_t)
1997 9536 : CALL section_add_keyword(print_key, keyword)
1998 9536 : CALL keyword_release(keyword)
1999 :
2000 9536 : CALL section_add_subsection(section, print_key)
2001 9536 : CALL section_release(print_key)
2002 :
2003 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2004 : description="Optimize the exponents of the LRI basis set", &
2005 : print_level=low_print_level, &
2006 9536 : filename="OPTIMIZED_LRI_BASIS")
2007 9536 : CALL section_add_subsection(section, print_key)
2008 9536 : CALL section_release(print_key)
2009 :
2010 : CALL cp_print_key_section_create( &
2011 : print_key, __LOCATION__, name="PLUS_U", &
2012 : description="Controls the printing for the DFT+U methods", &
2013 : print_level=high_print_level, &
2014 : filename="__STD_OUT__", &
2015 : each_iter_names=s2a("QS_SCF"), &
2016 : each_iter_values=[0], &
2017 28608 : citations=[Dudarev1997, Dudarev1998])
2018 9536 : CALL section_add_subsection(section, print_key)
2019 9536 : CALL section_release(print_key)
2020 :
2021 : CALL cp_print_key_section_create( &
2022 : print_key, __LOCATION__, name="CHARGEMOL", &
2023 : description="Write .wfx input file for Chargemol", &
2024 : print_level=debug_print_level + 1, &
2025 : filename="CHARGEMOL", &
2026 9536 : add_last=add_last_numeric)
2027 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2028 : description="Specifies the maximum number of backup copies.", &
2029 : usage="BACKUP_COPIES {int}", &
2030 9536 : default_i_val=1)
2031 9536 : CALL section_add_keyword(print_key, keyword)
2032 9536 : CALL keyword_release(keyword)
2033 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2034 : description="Write information about cell periodicity.", &
2035 : usage="PERIODIC {LOGICAL}", &
2036 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2037 9536 : CALL section_add_keyword(print_key, keyword)
2038 9536 : CALL keyword_release(keyword)
2039 9536 : CALL section_add_subsection(section, print_key)
2040 9536 : CALL section_release(print_key)
2041 :
2042 : CALL cp_print_key_section_create( &
2043 : print_key, __LOCATION__, name="SCCS", &
2044 : description="Controls the printing for the SCCS models", &
2045 : print_level=high_print_level, &
2046 : filename="__STD_OUT__", &
2047 : each_iter_names=s2a("QS_SCF"), &
2048 : each_iter_values=[0], &
2049 38144 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2050 :
2051 9536 : NULLIFY (sub_print_key)
2052 :
2053 : CALL cp_print_key_section_create( &
2054 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2055 : description="Controls the printing of the cube files with "// &
2056 : "the norm of the density gradient |∇ρ| "// &
2057 : "used by the SCCS model.", &
2058 : print_level=debug_print_level, &
2059 : filename="", &
2060 : each_iter_names=s2a("QS_SCF"), &
2061 9536 : each_iter_values=[0])
2062 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2063 : description="The stride (X,Y,Z) used to write the cube file "// &
2064 : "(larger values result in smaller cube files). You can provide 3 "// &
2065 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2066 : n_var=-1, &
2067 : default_i_vals=[2, 2, 2], &
2068 : type_of_var=integer_t, &
2069 9536 : repeats=.FALSE.)
2070 9536 : CALL section_add_keyword(sub_print_key, keyword)
2071 9536 : CALL keyword_release(keyword)
2072 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2073 : description="Append the cube files when they already exist", &
2074 : default_l_val=.FALSE., &
2075 : lone_keyword_l_val=.TRUE., &
2076 9536 : repeats=.FALSE.)
2077 9536 : CALL section_add_keyword(sub_print_key, keyword)
2078 9536 : CALL keyword_release(keyword)
2079 9536 : CALL section_add_subsection(print_key, sub_print_key)
2080 9536 : CALL section_release(sub_print_key)
2081 :
2082 : CALL cp_print_key_section_create( &
2083 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2084 : description="Controls the printing of the cube files with "// &
2085 : "the dielectric function used by the SCCS model. "// &
2086 : "This function determines the cavity formed by a solute in "// &
2087 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2088 : print_level=debug_print_level, &
2089 : filename="", &
2090 : each_iter_names=s2a("QS_SCF"), &
2091 : each_iter_values=[0], &
2092 38144 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2093 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2094 : description="The stride (X,Y,Z) used to write the cube file "// &
2095 : "(larger values result in smaller cube files). You can provide 3 "// &
2096 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2097 : n_var=-1, &
2098 : default_i_vals=[2, 2, 2], &
2099 : type_of_var=integer_t, &
2100 9536 : repeats=.FALSE.)
2101 9536 : CALL section_add_keyword(sub_print_key, keyword)
2102 9536 : CALL keyword_release(keyword)
2103 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2104 : description="Append the cube files when they already exist", &
2105 : default_l_val=.FALSE., &
2106 : lone_keyword_l_val=.TRUE., &
2107 9536 : repeats=.FALSE.)
2108 9536 : CALL section_add_keyword(sub_print_key, keyword)
2109 9536 : CALL keyword_release(keyword)
2110 9536 : CALL section_add_subsection(print_key, sub_print_key)
2111 9536 : CALL section_release(sub_print_key)
2112 :
2113 : CALL cp_print_key_section_create( &
2114 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2115 : description="Controls the printing of the cube files with the "// &
2116 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2117 : print_level=debug_print_level, &
2118 : filename="", &
2119 : each_iter_names=s2a("QS_SCF"), &
2120 : each_iter_values=[0], &
2121 38144 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2122 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2123 : description="The stride (X,Y,Z) used to write the cube file "// &
2124 : "(larger values result in smaller cube files). You can provide 3 "// &
2125 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2126 : n_var=-1, &
2127 : default_i_vals=[2, 2, 2], &
2128 : type_of_var=integer_t, &
2129 9536 : repeats=.FALSE.)
2130 9536 : CALL section_add_keyword(sub_print_key, keyword)
2131 9536 : CALL keyword_release(keyword)
2132 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2133 : description="Append the cube files when they already exist", &
2134 : default_l_val=.FALSE., &
2135 : lone_keyword_l_val=.TRUE., &
2136 9536 : repeats=.FALSE.)
2137 9536 : CALL section_add_keyword(sub_print_key, keyword)
2138 9536 : CALL keyword_release(keyword)
2139 9536 : CALL section_add_subsection(print_key, sub_print_key)
2140 9536 : CALL section_release(sub_print_key)
2141 :
2142 : CALL cp_print_key_section_create( &
2143 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2144 : description="Controls the printing of the cube files with the "// &
2145 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2146 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2147 : print_level=debug_print_level, &
2148 : filename="", &
2149 : each_iter_names=s2a("QS_SCF"), &
2150 : each_iter_values=[0], &
2151 38144 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2152 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2153 : description="The stride (X,Y,Z) used to write the cube file "// &
2154 : "(larger values result in smaller cube files). You can provide 3 "// &
2155 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2156 : n_var=-1, &
2157 : default_i_vals=[2, 2, 2], &
2158 : type_of_var=integer_t, &
2159 9536 : repeats=.FALSE.)
2160 9536 : CALL section_add_keyword(sub_print_key, keyword)
2161 9536 : CALL keyword_release(keyword)
2162 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2163 : description="Append the cube files when they already exist", &
2164 : default_l_val=.FALSE., &
2165 : lone_keyword_l_val=.TRUE., &
2166 9536 : repeats=.FALSE.)
2167 9536 : CALL section_add_keyword(sub_print_key, keyword)
2168 9536 : CALL keyword_release(keyword)
2169 9536 : CALL section_add_subsection(print_key, sub_print_key)
2170 9536 : CALL section_release(sub_print_key)
2171 :
2172 : CALL cp_print_key_section_create( &
2173 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2174 : description="Controls the printing of the cube files with the "// &
2175 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2176 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2177 : print_level=debug_print_level, &
2178 : filename="", &
2179 : each_iter_names=s2a("QS_SCF"), &
2180 : each_iter_values=[0], &
2181 38144 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2182 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2183 : description="The stride (X,Y,Z) used to write the cube file "// &
2184 : "(larger values result in smaller cube files). You can provide 3 "// &
2185 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2186 : n_var=-1, &
2187 : default_i_vals=[2, 2, 2], &
2188 : type_of_var=integer_t, &
2189 9536 : repeats=.FALSE.)
2190 9536 : CALL section_add_keyword(sub_print_key, keyword)
2191 9536 : CALL keyword_release(keyword)
2192 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2193 : description="Append the cube files when they already exist", &
2194 : default_l_val=.FALSE., &
2195 : lone_keyword_l_val=.TRUE., &
2196 9536 : repeats=.FALSE.)
2197 9536 : CALL section_add_keyword(sub_print_key, keyword)
2198 9536 : CALL keyword_release(keyword)
2199 9536 : CALL section_add_subsection(print_key, sub_print_key)
2200 9536 : CALL section_release(sub_print_key)
2201 :
2202 9536 : CALL section_add_subsection(section, print_key)
2203 9536 : CALL section_release(print_key)
2204 :
2205 9536 : END SUBROUTINE create_print_dft_section
2206 :
2207 : ! **************************************************************************************************
2208 : !> \brief ...
2209 : !> \param section ...
2210 : !> \author JGH
2211 : ! **************************************************************************************************
2212 9536 : SUBROUTINE create_bandstructure_section(section)
2213 : TYPE(section_type), POINTER :: section
2214 :
2215 : TYPE(keyword_type), POINTER :: keyword
2216 : TYPE(section_type), POINTER :: subsection
2217 :
2218 9536 : CPASSERT(.NOT. ASSOCIATED(section))
2219 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2220 : description="Specifies the k-points used in band structure calculation.", &
2221 9536 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2222 :
2223 9536 : NULLIFY (keyword)
2224 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2225 : description="File name used for band structure", &
2226 : usage="FILE_NAME <filename>", default_c_val="", &
2227 9536 : type_of_var=char_t, n_var=1)
2228 9536 : CALL section_add_keyword(section, keyword)
2229 9536 : CALL keyword_release(keyword)
2230 :
2231 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2232 : variants=["ADDED_BANDS"], &
2233 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2234 19072 : default_i_val=0)
2235 9536 : CALL section_add_keyword(section, keyword)
2236 9536 : CALL keyword_release(keyword)
2237 :
2238 9536 : NULLIFY (subsection)
2239 9536 : CALL create_kpoint_set_section(subsection)
2240 9536 : CALL section_add_subsection(section, subsection)
2241 9536 : CALL section_release(subsection)
2242 :
2243 9536 : END SUBROUTINE create_bandstructure_section
2244 :
2245 28608 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2246 : TYPE(section_type), POINTER :: print_key
2247 :
2248 : TYPE(keyword_type), POINTER :: keyword
2249 28608 : NULLIFY (keyword)
2250 :
2251 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2252 : description="Filename extension for openPMD files, including the dot and "// &
2253 : "(for optionally activating file encoding) a file expansion pattern.", &
2254 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2255 28608 : type_of_var=char_t)
2256 28608 : CALL section_add_keyword(print_key, keyword)
2257 28608 : CALL keyword_release(keyword)
2258 :
2259 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2260 : description="Inline runtime config for openPMD output. Note that inline "// &
2261 : "specifications are subject to restrictions imposed by the input "// &
2262 : "file format, making this option useful only for very simple use cases. "// &
2263 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2264 28608 : default_c_val="{}", type_of_var=char_t)
2265 28608 : CALL section_add_keyword(print_key, keyword)
2266 28608 : CALL keyword_release(keyword)
2267 :
2268 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2269 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2270 28608 : type_of_var=char_t)
2271 28608 : CALL section_add_keyword(print_key, keyword)
2272 28608 : CALL keyword_release(keyword)
2273 :
2274 28608 : END SUBROUTINE add_generic_openpmd_arguments
2275 :
2276 : ! **************************************************************************************************
2277 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2278 : !> \param print_key ...
2279 : ! **************************************************************************************************
2280 19072 : SUBROUTINE create_mo_section( &
2281 : print_key, section_name, description, stride_default, stride_usage, &
2282 : print_level, do_write_keyname)
2283 :
2284 : TYPE(section_type), POINTER :: print_key
2285 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2286 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2287 : INTEGER, INTENT(IN) :: print_level
2288 :
2289 : TYPE(keyword_type), POINTER :: keyword
2290 :
2291 19072 : NULLIFY (keyword)
2292 :
2293 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2294 : description="Controls the printing of the molecular orbitals (MOs) as " &
2295 : //TRIM(ADJUSTL(description))// &
2296 : " files."// &
2297 : " It can be used during a Real Time calculation to print the MOs."// &
2298 : " In this case, the density corresponding to the time dependent MO is printed"// &
2299 : " instead of the wave-function.", &
2300 19072 : print_level=print_level, filename="")
2301 :
2302 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2303 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2304 : "(larger values result in smaller "// &
2305 : TRIM(ADJUSTL(description))// &
2306 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2307 : " 1 number valid for all components.", &
2308 19072 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2309 19072 : CALL section_add_keyword(print_key, keyword)
2310 19072 : CALL keyword_release(keyword)
2311 :
2312 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2313 : description="If the MO " &
2314 : //TRIM(ADJUSTL(description)) &
2315 : //" file should be written. If false, the eigenvalues are still computed."// &
2316 : " Can also be useful in combination with STM calculations", &
2317 19072 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2318 19072 : CALL section_add_keyword(print_key, keyword)
2319 19072 : CALL keyword_release(keyword)
2320 :
2321 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2322 : description="If the printkey is activated controls the number of lumos"// &
2323 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2324 19072 : default_i_val=0)
2325 19072 : CALL section_add_keyword(print_key, keyword)
2326 19072 : CALL keyword_release(keyword)
2327 :
2328 : CALL keyword_create( &
2329 : keyword, __LOCATION__, name="nhomo", &
2330 : description="If the printkey is activated controls the number of homos that dumped as "// &
2331 : TRIM(ADJUSTL(description))// &
2332 : " (-1=all),"// &
2333 : " eigenvalues are always all dumped", &
2334 19072 : default_i_val=1)
2335 19072 : CALL section_add_keyword(print_key, keyword)
2336 19072 : CALL keyword_release(keyword)
2337 :
2338 : CALL keyword_create( &
2339 : keyword, __LOCATION__, name="homo_list", &
2340 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2341 : " eigenvalues are always all dumped. It overrides nhomo.", &
2342 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2343 19072 : n_var=-1, repeats=.TRUE.)
2344 19072 : CALL section_add_keyword(print_key, keyword)
2345 19072 : CALL keyword_release(keyword)
2346 :
2347 19072 : END SUBROUTINE create_mo_section
2348 :
2349 19072 : SUBROUTINE create_e_density_section( &
2350 : print_key, section_name, description, stride_default, &
2351 : stride_usage, print_level)
2352 :
2353 : TYPE(section_type), POINTER :: print_key
2354 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2355 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2356 : INTEGER, INTENT(IN) :: print_level
2357 :
2358 : TYPE(keyword_type), POINTER :: keyword
2359 :
2360 19072 : NULLIFY (keyword)
2361 :
2362 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2363 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2364 : "the electronic density and, for LSD calculations, the spin density.", &
2365 19072 : print_level=print_level, filename="")
2366 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2367 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2368 : "(larger values result in smaller "// &
2369 : TRIM(ADJUSTL(description))// &
2370 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2371 : " 1 number valid for all components.", &
2372 19072 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2373 19072 : CALL section_add_keyword(print_key, keyword)
2374 19072 : CALL keyword_release(keyword)
2375 :
2376 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2377 : description="Which parts of the density to include. In GAPW the electronic density "// &
2378 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2379 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2380 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2381 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2382 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2383 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2384 : "only contain the valence electron density.", &
2385 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2386 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2387 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2388 : "Print (hard+soft) density. Only has an effect "// &
2389 : "if PAW atoms are present. NOTE: The total "// &
2390 : "in real space might exhibit unphysical features "// &
2391 : "like spikes due to the finite and thus "// &
2392 : "truncated g vector", &
2393 : "Print only the soft density"), &
2394 : enum_i_vals=[e_dens_total_hard_approx, &
2395 : e_dens_total_density, &
2396 : e_dens_soft_density], &
2397 19072 : default_i_val=e_dens_total_hard_approx)
2398 19072 : CALL section_add_keyword(print_key, keyword)
2399 19072 : CALL keyword_release(keyword)
2400 :
2401 19072 : END SUBROUTINE create_e_density_section
2402 :
2403 : ! **************************************************************************************************
2404 : !> \brief Helper to create ELF print sections (cube or openPMD)
2405 : !> \param print_key section handle (output)
2406 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2407 : !> \param description Either "cube" or "openPMD", for the descriptions.
2408 : !> \param stride_default default stride values
2409 : !> \param stride_usage usage string for stride
2410 : !> \param print_level print level
2411 : !> \param filename output filename (empty string for default)
2412 19072 : SUBROUTINE create_elf_print_section( &
2413 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2414 :
2415 : TYPE(section_type), POINTER :: print_key
2416 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2417 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2418 : INTEGER, INTENT(IN) :: print_level
2419 : TYPE(keyword_type), POINTER :: keyword
2420 :
2421 19072 : NULLIFY (keyword)
2422 :
2423 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2424 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2425 : " files with the electron localization function (ELF). "// &
2426 : "Note that the value of ELF is defined between 0 and 1: "// &
2427 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2428 19072 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2429 :
2430 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2431 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2432 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2433 19072 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2434 19072 : CALL section_add_keyword(print_key, keyword)
2435 19072 : CALL keyword_release(keyword)
2436 :
2437 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2438 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2439 19072 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2440 19072 : CALL section_add_keyword(print_key, keyword)
2441 19072 : CALL keyword_release(keyword)
2442 19072 : END SUBROUTINE create_elf_print_section
2443 :
2444 : ! **************************************************************************************************
2445 : !> \brief ...
2446 : !> \param print_key ...
2447 : ! **************************************************************************************************
2448 9536 : SUBROUTINE create_dos_section(print_key)
2449 :
2450 : TYPE(section_type), POINTER :: print_key
2451 :
2452 : TYPE(keyword_type), POINTER :: keyword
2453 :
2454 9536 : NULLIFY (keyword)
2455 :
2456 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2457 : description="Print Density of States (DOS) (only available states from SCF)", &
2458 9536 : print_level=debug_print_level, common_iter_levels=1, filename="")
2459 :
2460 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2461 : description="Append the DOS obtained at different iterations to the output file. "// &
2462 : "By default the file is overwritten", &
2463 : usage="APPEND", default_l_val=.FALSE., &
2464 9536 : lone_keyword_l_val=.TRUE.)
2465 9536 : CALL section_add_keyword(print_key, keyword)
2466 9536 : CALL keyword_release(keyword)
2467 :
2468 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2469 : description="Histogramm energy spacing.", &
2470 9536 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2471 9536 : CALL section_add_keyword(print_key, keyword)
2472 9536 : CALL keyword_release(keyword)
2473 :
2474 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2475 : description="Specify the number of digits used to print density and occupation", &
2476 9536 : default_i_val=4)
2477 9536 : CALL section_add_keyword(print_key, keyword)
2478 9536 : CALL keyword_release(keyword)
2479 :
2480 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2481 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2482 : "Works only for a k-point calculation", &
2483 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2484 9536 : n_var=3, type_of_var=integer_t)
2485 9536 : CALL section_add_keyword(print_key, keyword)
2486 9536 : CALL keyword_release(keyword)
2487 :
2488 9536 : END SUBROUTINE create_dos_section
2489 :
2490 : ! **************************************************************************************************
2491 : !> \brief ...
2492 : !> \param print_key ...
2493 : ! **************************************************************************************************
2494 38128 : SUBROUTINE create_pdos_section(print_key)
2495 :
2496 : TYPE(section_type), POINTER :: print_key
2497 :
2498 : TYPE(keyword_type), POINTER :: keyword
2499 : TYPE(section_type), POINTER :: subsection
2500 :
2501 38128 : NULLIFY (subsection)
2502 38128 : NULLIFY (keyword)
2503 :
2504 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2505 : description="Print out the DOS projected per kind and angular momentum ", &
2506 38128 : print_level=debug_print_level, common_iter_levels=1, filename="")
2507 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2508 : description="Print out PDOS distinguishing all angular momentum components.", &
2509 : usage="COMPONENTS", default_l_val=.FALSE., &
2510 38128 : lone_keyword_l_val=.TRUE.)
2511 38128 : CALL section_add_keyword(print_key, keyword)
2512 38128 : CALL keyword_release(keyword)
2513 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2514 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2515 : "By default the file is overwritten", &
2516 : usage="APPEND", default_l_val=.FALSE., &
2517 38128 : lone_keyword_l_val=.TRUE.)
2518 38128 : CALL section_add_keyword(print_key, keyword)
2519 38128 : CALL keyword_release(keyword)
2520 : CALL keyword_create( &
2521 : keyword, __LOCATION__, name="NLUMO", &
2522 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2523 : "CAUTION: Setting this value to be higher than the "// &
2524 : "number of states present may cause a Cholesky error."//newline// &
2525 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2526 38128 : usage="NLUMO integer", default_i_val=0)
2527 38128 : CALL section_add_keyword(print_key, keyword)
2528 38128 : CALL keyword_release(keyword)
2529 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2530 : variants=["OUT_EACH_MO"], &
2531 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2532 76256 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2533 38128 : CALL section_add_keyword(print_key, keyword)
2534 38128 : CALL keyword_release(keyword)
2535 :
2536 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2537 : description="Controls the printing of local PDOS, projected on subsets"// &
2538 : " of atoms given through lists", &
2539 38128 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2540 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2541 : description="Print out PDOS distinguishing all angular momentum components.", &
2542 : usage="COMPONENTS", default_l_val=.FALSE., &
2543 38128 : lone_keyword_l_val=.TRUE.)
2544 38128 : CALL section_add_keyword(subsection, keyword)
2545 38128 : CALL keyword_release(keyword)
2546 :
2547 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2548 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2549 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2550 38128 : n_var=-1, repeats=.TRUE.)
2551 38128 : CALL section_add_keyword(subsection, keyword)
2552 38128 : CALL keyword_release(keyword)
2553 :
2554 38128 : CALL section_add_subsection(print_key, subsection)
2555 38128 : CALL section_release(subsection)
2556 :
2557 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2558 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2559 : " the volume is defined in terms of position with respect to atoms in the lists", &
2560 38128 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2561 :
2562 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2563 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2564 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2565 38128 : n_var=-1, repeats=.TRUE.)
2566 38128 : CALL section_add_keyword(subsection, keyword)
2567 38128 : CALL keyword_release(keyword)
2568 :
2569 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2570 : description="range of positions in Cartesian direction x: all grid points within "// &
2571 : "this range from at least one atom of the list are considered", &
2572 38128 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2573 38128 : CALL section_add_keyword(subsection, keyword)
2574 38128 : CALL keyword_release(keyword)
2575 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2576 : description="range of positions in Cartesian direction y: all grid points within "// &
2577 : "this range from at least one atom of the list are considered", &
2578 38128 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2579 38128 : CALL section_add_keyword(subsection, keyword)
2580 38128 : CALL keyword_release(keyword)
2581 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2582 : description="range of positions in Cartesian direction z: all grid points within "// &
2583 : "this range from at least one atom of the list are considered", &
2584 38128 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2585 38128 : CALL section_add_keyword(subsection, keyword)
2586 38128 : CALL keyword_release(keyword)
2587 :
2588 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2589 : description="Only project states with the energy values in the given interval. "// &
2590 : "Default is all states.", &
2591 38128 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2592 38128 : CALL section_add_keyword(subsection, keyword)
2593 38128 : CALL keyword_release(keyword)
2594 :
2595 38128 : CALL section_add_subsection(print_key, subsection)
2596 38128 : CALL section_release(subsection)
2597 :
2598 38128 : END SUBROUTINE create_pdos_section
2599 :
2600 : ! **************************************************************************************************
2601 : !> \brief ...
2602 : !> \param print_key ...
2603 : ! **************************************************************************************************
2604 9536 : SUBROUTINE create_wannier_section(print_key)
2605 :
2606 : TYPE(section_type), POINTER :: print_key
2607 :
2608 : TYPE(keyword_type), POINTER :: keyword
2609 :
2610 9536 : NULLIFY (keyword)
2611 :
2612 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2613 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2614 9536 : print_level=debug_print_level, common_iter_levels=1, filename="")
2615 :
2616 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2617 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2618 : usage="SEED_NAME filename", default_c_val="wannier90", &
2619 9536 : n_var=1, type_of_var=char_t)
2620 9536 : CALL section_add_keyword(print_key, keyword)
2621 9536 : CALL keyword_release(keyword)
2622 :
2623 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2624 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2625 9536 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2626 9536 : CALL section_add_keyword(print_key, keyword)
2627 9536 : CALL keyword_release(keyword)
2628 :
2629 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2630 : variants=["ADDED_BANDS"], &
2631 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2632 19072 : default_i_val=0)
2633 9536 : CALL section_add_keyword(print_key, keyword)
2634 9536 : CALL keyword_release(keyword)
2635 :
2636 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2637 : description="List of Bands excluded in the Wannier calculation.", &
2638 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2639 9536 : type_of_var=integer_t)
2640 9536 : CALL section_add_keyword(print_key, keyword)
2641 9536 : CALL keyword_release(keyword)
2642 :
2643 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2644 : description="Number of Wannier functions to be calculated. ", &
2645 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2646 9536 : repeats=.TRUE., type_of_var=integer_t)
2647 9536 : CALL section_add_keyword(print_key, keyword)
2648 9536 : CALL keyword_release(keyword)
2649 :
2650 9536 : END SUBROUTINE create_wannier_section
2651 :
2652 : ! **************************************************************************************************
2653 : !> \brief ...
2654 : !> \param print_key ...
2655 : ! **************************************************************************************************
2656 9536 : SUBROUTINE create_stm_section(print_key)
2657 : TYPE(section_type), POINTER :: print_key
2658 :
2659 : TYPE(keyword_type), POINTER :: keyword
2660 :
2661 9536 : NULLIFY (keyword)
2662 :
2663 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2664 : description="Controls the printing of cubes for the generation of STM images.", &
2665 9536 : print_level=debug_print_level, filename="")
2666 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2667 : description="The stride (X,Y,Z) used to write the cube file "// &
2668 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2669 : " 1 number valid for all components.", &
2670 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2671 9536 : CALL section_add_keyword(print_key, keyword)
2672 9536 : CALL keyword_release(keyword)
2673 :
2674 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2675 : description="If the printkey is activated controls the number of additional lumos"// &
2676 : " that are computed to be able to reproduce STM images obtained"// &
2677 : " from positive bias (imaging unoccupied states)", &
2678 9536 : default_i_val=0)
2679 9536 : CALL section_add_keyword(print_key, keyword)
2680 9536 : CALL keyword_release(keyword)
2681 :
2682 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2683 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2684 : "Orbital densities are summed according to the bias energy. "// &
2685 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2686 : "While positive values sum states in the range [EF,EF+bias[. "// &
2687 : "If positive biases are used, sufficiently many unoccupied stated "// &
2688 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2689 9536 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2690 9536 : CALL section_add_keyword(print_key, keyword)
2691 9536 : CALL keyword_release(keyword)
2692 :
2693 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2694 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2695 : repeats=.TRUE., &
2696 : default_i_val=orb_s, &
2697 : usage="TH_TORB s dz2", &
2698 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2699 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2700 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2701 9536 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2702 9536 : CALL section_add_keyword(print_key, keyword)
2703 9536 : CALL keyword_release(keyword)
2704 :
2705 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2706 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2707 : " with STS experiments, where specific energy ranges are addressed, here"// &
2708 : " one can set a different reference energy."// &
2709 : " The energy range is anyway controlled by the BIAS", &
2710 9536 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2711 9536 : CALL section_add_keyword(print_key, keyword)
2712 9536 : CALL keyword_release(keyword)
2713 :
2714 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2715 : description="append the cube files when they already exist", &
2716 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2717 9536 : CALL section_add_keyword(print_key, keyword)
2718 9536 : CALL keyword_release(keyword)
2719 :
2720 9536 : END SUBROUTINE create_stm_section
2721 :
2722 : ! **************************************************************************************************
2723 : !> \brief ...
2724 : !> \param section ...
2725 : ! **************************************************************************************************
2726 9536 : SUBROUTINE create_wfn_mix_section(section)
2727 :
2728 : TYPE(section_type), POINTER :: section
2729 :
2730 : TYPE(keyword_type), POINTER :: keyword
2731 : TYPE(section_type), POINTER :: subsection
2732 :
2733 9536 : NULLIFY (subsection)
2734 9536 : NULLIFY (keyword)
2735 :
2736 9536 : CPASSERT(.NOT. ASSOCIATED(section))
2737 :
2738 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2739 : description="A section that allows manipulation of the MO coeffs, "// &
2740 : "e.g. for changing a ground state into an excited state. "// &
2741 : "Starting from a copy of the original MOs, changes can be made "// &
2742 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2743 : "This method is called after an SCF optimization or before an RTP run if "// &
2744 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2745 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2746 : "INITIAL_WFN=RESTART_WFN.", &
2747 9536 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2748 :
2749 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2750 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2751 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2752 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2753 : "keyword is not used.", &
2754 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2755 9536 : CALL section_add_keyword(section, keyword)
2756 9536 : CALL keyword_release(keyword)
2757 :
2758 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2759 : description="Update a result MO with with a linear combination of original MOs."// &
2760 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2761 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2762 9536 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2763 :
2764 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2765 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2766 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2767 9536 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2768 9536 : CALL section_add_keyword(subsection, keyword)
2769 9536 : CALL keyword_release(keyword)
2770 :
2771 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2772 : description="Specifies the MO according to "// &
2773 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2774 : "of MARK_STATES in MOLECULAR_STATES", &
2775 9536 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2776 9536 : CALL section_add_keyword(subsection, keyword)
2777 9536 : CALL keyword_release(keyword)
2778 :
2779 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2780 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2781 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2782 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2783 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2784 9536 : CALL section_add_keyword(subsection, keyword)
2785 9536 : CALL keyword_release(keyword)
2786 :
2787 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2788 : description="Spin of the MO (y) to be modified.", &
2789 : enum_c_vals=s2a("Alpha", "Beta"), &
2790 : enum_i_vals=[1, 2], & ! direct index in array
2791 : default_i_val=1, &
2792 9536 : enum_desc=s2a("Majority spin", "Minority spin"))
2793 9536 : CALL section_add_keyword(subsection, keyword)
2794 9536 : CALL keyword_release(keyword)
2795 :
2796 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2797 : description="Scaling factor of the result variable (a).", &
2798 9536 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2799 9536 : CALL section_add_keyword(subsection, keyword)
2800 9536 : CALL keyword_release(keyword)
2801 :
2802 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2803 : description="Index of the original MO (x). "// &
2804 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2805 : "the highest MO and to 3 for the highest MO-2. "// &
2806 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2807 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2808 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2809 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2810 : "Do not set to zero or negative values.", &
2811 9536 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2812 9536 : CALL section_add_keyword(subsection, keyword)
2813 9536 : CALL keyword_release(keyword)
2814 :
2815 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2816 : description="Specifies the MO according to "// &
2817 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2818 : "of MARK_STATES in MOLECULAR_STATES", &
2819 9536 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2820 9536 : CALL section_add_keyword(subsection, keyword)
2821 9536 : CALL keyword_release(keyword)
2822 :
2823 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2824 : description="Spin of the MO (x) to be modified.", &
2825 : enum_c_vals=s2a("Alpha", "Beta"), &
2826 : enum_i_vals=[1, 2], & ! direct index in array
2827 : default_i_val=1, &
2828 9536 : enum_desc=s2a("Majority spin", "Minority spin"))
2829 9536 : CALL section_add_keyword(subsection, keyword)
2830 9536 : CALL keyword_release(keyword)
2831 :
2832 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2833 : description="Scaling factor of the original variable (b).", &
2834 9536 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2835 9536 : CALL section_add_keyword(subsection, keyword)
2836 9536 : CALL keyword_release(keyword)
2837 :
2838 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2839 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2840 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2841 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2842 : usage="ORIG_TYPE OCCUPIED", &
2843 : default_i_val=wfn_mix_orig_occ, &
2844 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2845 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2846 : "The original MO is taken from the result of additional MOs calculated a "// &
2847 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2848 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2849 : "ORIG_EXT_FILE_NAME to define its name."), &
2850 9536 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2851 9536 : CALL section_add_keyword(subsection, keyword)
2852 9536 : CALL keyword_release(keyword)
2853 :
2854 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2855 : description="Name of the wavefunction file to read the original MO from. "// &
2856 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2857 : "If no file is specified, the run will crash. "// &
2858 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2859 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2860 : "from the SCF cycle.", &
2861 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2862 9536 : default_lc_val="EMPTY")
2863 9536 : CALL section_add_keyword(subsection, keyword)
2864 9536 : CALL keyword_release(keyword)
2865 :
2866 9536 : CALL section_add_subsection(section, subsection)
2867 9536 : CALL section_release(subsection)
2868 :
2869 9536 : END SUBROUTINE create_wfn_mix_section
2870 :
2871 : ! **************************************************************************************************
2872 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2873 : !> \param section the section to be created
2874 : !> \par History
2875 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2876 : !> \author Mohammad Hossein Bani-Hashemian
2877 : ! **************************************************************************************************
2878 9536 : SUBROUTINE create_implicit_psolver_section(section)
2879 : TYPE(section_type), POINTER :: section
2880 :
2881 : TYPE(keyword_type), POINTER :: keyword
2882 : TYPE(section_type), POINTER :: print_key
2883 :
2884 9536 : CPASSERT(.NOT. ASSOCIATED(section))
2885 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2886 : description="Controls printing of cube files for data from the implicit "// &
2887 : "(generalized) Poisson solver.", &
2888 : citations=[BaniHashemian2016], &
2889 19072 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2890 :
2891 9536 : NULLIFY (keyword, print_key)
2892 :
2893 : ! dielectric constant function
2894 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2895 : description="Controls the printing of a cube file with dielectric constant from "// &
2896 : "the implicit (generalized) Poisson solver.", &
2897 9536 : print_level=high_print_level, filename="")
2898 :
2899 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2900 : description="The stride (X,Y,Z) used to write the cube file "// &
2901 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2902 : " 1 number valid for all components.", &
2903 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2904 9536 : CALL section_add_keyword(print_key, keyword)
2905 9536 : CALL keyword_release(keyword)
2906 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2907 : description="append the cube files when they already exist", &
2908 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2909 9536 : CALL section_add_keyword(print_key, keyword)
2910 9536 : CALL keyword_release(keyword)
2911 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2912 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2913 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2914 9536 : CALL section_add_keyword(print_key, keyword)
2915 9536 : CALL keyword_release(keyword)
2916 :
2917 9536 : CALL section_add_subsection(section, print_key)
2918 9536 : CALL section_release(print_key)
2919 :
2920 : ! dirichlet type constraints
2921 : CALL cp_print_key_section_create( &
2922 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2923 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2924 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2925 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2926 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2927 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2928 : " switched off.", &
2929 9536 : print_level=high_print_level, filename="")
2930 :
2931 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2932 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2933 : "generates cube files as many as the total number of tiles.", &
2934 : usage="TILE_CUBES <logical>", &
2935 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2936 9536 : CALL section_add_keyword(print_key, keyword)
2937 9536 : CALL keyword_release(keyword)
2938 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2939 : description="The stride (X,Y,Z) used to write the cube file "// &
2940 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2941 : " 1 number valid for all components.", &
2942 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2943 9536 : CALL section_add_keyword(print_key, keyword)
2944 9536 : CALL keyword_release(keyword)
2945 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2946 : description="append the cube files when they already exist", &
2947 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2948 9536 : CALL section_add_keyword(print_key, keyword)
2949 9536 : CALL keyword_release(keyword)
2950 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2951 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2952 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2953 9536 : CALL section_add_keyword(print_key, keyword)
2954 9536 : CALL keyword_release(keyword)
2955 :
2956 9536 : CALL section_add_subsection(section, print_key)
2957 9536 : CALL section_release(print_key)
2958 :
2959 : ! charge introduced by Lagrange multipliers
2960 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2961 : description="Controls the printing of cube files with penalty charges induced to "// &
2962 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2963 9536 : print_level=high_print_level, filename="")
2964 :
2965 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2966 : description="The stride (X,Y,Z) used to write the cube file "// &
2967 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2968 : " 1 number valid for all components.", &
2969 9536 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2970 9536 : CALL section_add_keyword(print_key, keyword)
2971 9536 : CALL keyword_release(keyword)
2972 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2973 : description="append the cube files when they already exist", &
2974 9536 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2975 9536 : CALL section_add_keyword(print_key, keyword)
2976 9536 : CALL keyword_release(keyword)
2977 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2978 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2979 9536 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2980 9536 : CALL section_add_keyword(print_key, keyword)
2981 9536 : CALL keyword_release(keyword)
2982 :
2983 9536 : CALL section_add_subsection(section, print_key)
2984 9536 : CALL section_release(print_key)
2985 :
2986 9536 : END SUBROUTINE create_implicit_psolver_section
2987 :
2988 : ! **************************************************************************************************
2989 : !> \brief creates the interpolation section for the periodic QM/MM
2990 : !> \param section ...
2991 : !> \author tlaino
2992 : ! **************************************************************************************************
2993 9536 : SUBROUTINE create_gspace_interp_section(section)
2994 : TYPE(section_type), POINTER :: section
2995 :
2996 : TYPE(keyword_type), POINTER :: keyword
2997 : TYPE(section_type), POINTER :: print_key
2998 :
2999 9536 : CPASSERT(.NOT. ASSOCIATED(section))
3000 : CALL section_create(section, __LOCATION__, name="interpolator", &
3001 : description="controls the interpolation for the G-space term", &
3002 9536 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3003 :
3004 9536 : NULLIFY (keyword, print_key)
3005 :
3006 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3007 : description="the approximate inverse to use to get the starting point"// &
3008 : " for the linear solver of the spline3 methods", &
3009 : usage="aint_precond copy", &
3010 : default_i_val=precond_spl3_aint, &
3011 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3012 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3013 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3014 9536 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3015 9536 : CALL section_add_keyword(section, keyword)
3016 9536 : CALL keyword_release(keyword)
3017 :
3018 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3019 : description="The preconditioner used"// &
3020 : " for the linear solver of the spline3 methods", &
3021 : usage="precond copy", &
3022 : default_i_val=precond_spl3_3, &
3023 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3024 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3025 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3026 9536 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3027 9536 : CALL section_add_keyword(section, keyword)
3028 9536 : CALL keyword_release(keyword)
3029 :
3030 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3031 : description="accuracy on the solution for spline3 the interpolators", &
3032 9536 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3033 9536 : CALL section_add_keyword(section, keyword)
3034 9536 : CALL keyword_release(keyword)
3035 :
3036 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3037 : description="accuracy on the residual for spline3 the interpolators", &
3038 9536 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3039 9536 : CALL section_add_keyword(section, keyword)
3040 9536 : CALL keyword_release(keyword)
3041 :
3042 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3043 : variants=['maxiter'], &
3044 : description="the maximum number of iterations", &
3045 19072 : usage="max_iter 200", default_i_val=100)
3046 9536 : CALL section_add_keyword(section, keyword)
3047 9536 : CALL keyword_release(keyword)
3048 :
3049 9536 : NULLIFY (print_key)
3050 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3051 : description="if convergence information about the linear solver"// &
3052 : " of the spline methods should be printed", &
3053 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3054 : each_iter_values=[10], filename="__STD_OUT__", &
3055 9536 : add_last=add_last_numeric)
3056 9536 : CALL section_add_subsection(section, print_key)
3057 9536 : CALL section_release(print_key)
3058 :
3059 9536 : END SUBROUTINE create_gspace_interp_section
3060 :
3061 : END MODULE input_cp2k_print_dft
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