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 pw_grids, ONLY: do_pw_grid_blocked_false, &
154 : do_pw_grid_blocked_free, &
155 : do_pw_grid_blocked_true
156 : USE pw_spline_utils, ONLY: no_precond, &
157 : precond_spl3_1, &
158 : precond_spl3_2, &
159 : precond_spl3_3, &
160 : precond_spl3_aint, &
161 : precond_spl3_aint2
162 : USE qs_density_mixing_types, ONLY: create_mixing_section
163 : USE qs_fb_input, ONLY: create_filtermatrix_section
164 : USE qs_mom_types, ONLY: create_mom_section
165 : USE string_utilities, ONLY: newline, &
166 : s2a
167 :
168 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
169 :
170 : #include "./base/base_uses.f90"
171 :
172 : IMPLICIT NONE
173 : PRIVATE
174 :
175 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
176 :
177 : PUBLIC :: create_print_dft_section, create_pdos_section
178 :
179 : CONTAINS
180 :
181 : ! **************************************************************************************************
182 : !> \brief Create the print dft section
183 : !> \param section the section to create
184 : !> \author teo
185 : ! **************************************************************************************************
186 9368 : SUBROUTINE create_print_dft_section(section)
187 : TYPE(section_type), POINTER :: section
188 :
189 : TYPE(keyword_type), POINTER :: keyword
190 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
191 :
192 9368 : CPASSERT(.NOT. ASSOCIATED(section))
193 : CALL section_create(section, __LOCATION__, name="PRINT", &
194 : description="Section of possible print options in DFT code.", &
195 9368 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
196 :
197 9368 : NULLIFY (print_key, keyword, subsection)
198 :
199 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
200 : description="Controls the printing of the banner of the MM program", &
201 9368 : print_level=silent_print_level, filename="__STD_OUT__")
202 9368 : CALL section_add_subsection(section, print_key)
203 9368 : CALL section_release(print_key)
204 :
205 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
206 : description="Controls the printing of a file with all basis sets used.", &
207 9368 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
208 9368 : CALL section_add_subsection(section, print_key)
209 9368 : CALL section_release(print_key)
210 :
211 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
212 : description="Controls the printing of the kinetic energy", &
213 9368 : print_level=high_print_level, filename="__STD_OUT__")
214 9368 : CALL section_add_subsection(section, print_key)
215 9368 : CALL section_release(print_key)
216 :
217 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
218 : description="Print all derivatives after the DFT calculation", &
219 9368 : print_level=high_print_level, filename="__STD_OUT__")
220 : CALL keyword_create(keyword, __LOCATION__, &
221 : name="ndigits", &
222 : description="Specify the number of digits used to print derivatives", &
223 9368 : default_i_val=6)
224 9368 : CALL section_add_keyword(print_key, keyword)
225 9368 : CALL keyword_release(keyword)
226 :
227 9368 : CALL section_add_subsection(section, print_key)
228 9368 : CALL section_release(print_key)
229 :
230 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
231 : description="Controls the printing of the neighbor lists", &
232 9368 : print_level=debug_print_level, filename="", unit_str="angstrom")
233 : CALL keyword_create(keyword, __LOCATION__, &
234 : name="sab_orb", &
235 : description="Activates the printing of the orbital "// &
236 : "orbital neighbor lists, "// &
237 : "i.e. the overlap neighbor lists", &
238 : default_l_val=.FALSE., &
239 9368 : lone_keyword_l_val=.TRUE.)
240 9368 : CALL section_add_keyword(print_key, keyword)
241 9368 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, &
244 : name="sab_aux_fit", &
245 : description="Activates the printing of the orbital "// &
246 : "orbital neighbor lists wavefunction fitting basis, "// &
247 : "i.e. the overlap neighbor lists", &
248 : default_l_val=.FALSE., &
249 9368 : lone_keyword_l_val=.TRUE.)
250 9368 : CALL section_add_keyword(print_key, keyword)
251 9368 : CALL keyword_release(keyword)
252 :
253 : CALL keyword_create(keyword, __LOCATION__, &
254 : name="sab_aux_fit_vs_orb", &
255 : description="Activates the printing of the orbital "// &
256 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
257 : "and the orbital basis, i.e. the overlap neighbor lists", &
258 : default_l_val=.FALSE., &
259 9368 : lone_keyword_l_val=.TRUE.)
260 9368 : CALL section_add_keyword(print_key, keyword)
261 9368 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, &
264 : name="sab_scp", &
265 : description="Activates the printing of the vdW SCP "// &
266 : "neighbor lists ", &
267 : default_l_val=.FALSE., &
268 9368 : lone_keyword_l_val=.TRUE.)
269 9368 : CALL section_add_keyword(print_key, keyword)
270 9368 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, &
273 : name="sab_vdw", &
274 : description="Activates the printing of the vdW "// &
275 : "neighbor lists (from DFT, DFTB, SE), "// &
276 : "i.e. the dispersion neighbor lists", &
277 : default_l_val=.FALSE., &
278 9368 : lone_keyword_l_val=.TRUE.)
279 9368 : CALL section_add_keyword(print_key, keyword)
280 9368 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, &
283 : name="sab_cn", &
284 : description="Activates the printing of the "// &
285 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
286 : default_l_val=.FALSE., &
287 9368 : lone_keyword_l_val=.TRUE.)
288 9368 : CALL section_add_keyword(print_key, keyword)
289 9368 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, &
292 : name="sac_ae", &
293 : description="Activates the printing of the orbital "// &
294 : "nuclear attraction neighbor lists (erfc potential)", &
295 : default_l_val=.FALSE., &
296 9368 : lone_keyword_l_val=.TRUE.)
297 9368 : CALL section_add_keyword(print_key, keyword)
298 9368 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, &
301 : name="sac_ppl", &
302 : description="Activates the printing of the orbital "// &
303 : "GTH-PPL neighbor lists (local part of the "// &
304 : "Goedecker-Teter-Hutter pseudo potentials)", &
305 : default_l_val=.FALSE., &
306 9368 : lone_keyword_l_val=.TRUE.)
307 9368 : CALL section_add_keyword(print_key, keyword)
308 9368 : CALL keyword_release(keyword)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, &
311 : name="sap_ppnl", &
312 : description="Activates the printing of the orbital "// &
313 : "GTH-PPNL neighbor lists (non-local part of the "// &
314 : "Goedecker-Teter-Hutter pseudo potentials)", &
315 : default_l_val=.FALSE., &
316 9368 : lone_keyword_l_val=.TRUE.)
317 9368 : CALL section_add_keyword(print_key, keyword)
318 9368 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, &
321 : name="sap_oce", &
322 : description="Activates the printing of the orbital "// &
323 : "PAW-projector neighbor lists (only GAPW)", &
324 : default_l_val=.FALSE., &
325 9368 : lone_keyword_l_val=.TRUE.)
326 9368 : CALL section_add_keyword(print_key, keyword)
327 9368 : CALL keyword_release(keyword)
328 :
329 : CALL keyword_create(keyword, __LOCATION__, &
330 : name="sab_se", &
331 : description="Activates the printing of the two-center "// &
332 : "neighbor lists for Coulomb type interactions in NDDO ", &
333 : default_l_val=.FALSE., &
334 9368 : lone_keyword_l_val=.TRUE.)
335 9368 : CALL section_add_keyword(print_key, keyword)
336 9368 : CALL keyword_release(keyword)
337 :
338 : CALL keyword_create(keyword, __LOCATION__, &
339 : name="sab_lrc", &
340 : description="Activates the printing of the long-range SE correction "// &
341 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
342 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
343 9368 : CALL section_add_keyword(print_key, keyword)
344 9368 : CALL keyword_release(keyword)
345 :
346 : CALL keyword_create(keyword, __LOCATION__, &
347 : name="sab_tbe", &
348 : description="Activates the printing of the DFTB Ewald "// &
349 : "neighbor lists ", &
350 : default_l_val=.FALSE., &
351 9368 : lone_keyword_l_val=.TRUE.)
352 9368 : CALL section_add_keyword(print_key, keyword)
353 9368 : CALL keyword_release(keyword)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, &
356 : name="sab_xtbe", &
357 : description="Activates the printing of the xTB sr-Coulomb "// &
358 : "neighbor lists ", &
359 : default_l_val=.FALSE., &
360 9368 : lone_keyword_l_val=.TRUE.)
361 9368 : CALL section_add_keyword(print_key, keyword)
362 9368 : CALL keyword_release(keyword)
363 :
364 : CALL keyword_create(keyword, __LOCATION__, &
365 : name="sab_core", &
366 : description="Activates the printing of core interaction "// &
367 : "neighbor lists ", &
368 : default_l_val=.FALSE., &
369 9368 : lone_keyword_l_val=.TRUE.)
370 9368 : CALL section_add_keyword(print_key, keyword)
371 9368 : CALL keyword_release(keyword)
372 :
373 : CALL keyword_create(keyword, __LOCATION__, &
374 : name="sab_xb", &
375 : description="Activates the printing of XB interaction from (xTB) "// &
376 : "neighbor lists ", &
377 : default_l_val=.FALSE., &
378 9368 : lone_keyword_l_val=.TRUE.)
379 9368 : CALL section_add_keyword(print_key, keyword)
380 9368 : CALL keyword_release(keyword)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, &
383 : name="sab_xtb_nonbond", &
384 : description="Activates the printing of nonbonded interaction from (xTB) "// &
385 : "neighbor lists ", &
386 : default_l_val=.FALSE., &
387 9368 : lone_keyword_l_val=.TRUE.)
388 9368 : CALL section_add_keyword(print_key, keyword)
389 9368 : CALL keyword_release(keyword)
390 :
391 : CALL keyword_create(keyword, __LOCATION__, &
392 : name="soo_list", &
393 : description="Activates the printing of RI orbital-orbital "// &
394 : "neighbor lists ", &
395 : default_l_val=.FALSE., &
396 9368 : lone_keyword_l_val=.TRUE.)
397 9368 : CALL section_add_keyword(print_key, keyword)
398 9368 : CALL keyword_release(keyword)
399 :
400 : CALL keyword_create(keyword, __LOCATION__, &
401 : name="sip_list", &
402 : description="Activates the printing of RI basis-projector interaction "// &
403 : "neighbor lists ", &
404 : default_l_val=.FALSE., &
405 9368 : lone_keyword_l_val=.TRUE.)
406 9368 : CALL section_add_keyword(print_key, keyword)
407 9368 : CALL keyword_release(keyword)
408 :
409 : CALL keyword_create(keyword, __LOCATION__, &
410 : name="sab_cneo", &
411 : description="Activates the printing of the nuclear orbital "// &
412 : "nuclear repulsion neighbor lists (erfc potential)", &
413 : default_l_val=.FALSE., &
414 9368 : lone_keyword_l_val=.TRUE.)
415 9368 : CALL section_add_keyword(print_key, keyword)
416 9368 : CALL keyword_release(keyword)
417 :
418 9368 : CALL section_add_subsection(section, print_key)
419 9368 : CALL section_release(print_key)
420 :
421 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
422 : description="Activates the printing of the subcells used for the "// &
423 : "generation of neighbor lists.", unit_str="angstrom", &
424 9368 : print_level=high_print_level, filename="__STD_OUT__")
425 9368 : CALL section_add_subsection(section, print_key)
426 9368 : CALL section_release(print_key)
427 :
428 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
429 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
430 9368 : print_level=debug_print_level, filename="__STD_OUT__")
431 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
432 : description="Print only the matrix data, not the row and column headers", &
433 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
434 9368 : CALL section_add_keyword(print_key, keyword)
435 9368 : CALL keyword_release(keyword)
436 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
437 : description="Specify the number of digits used to print the AO matrices", &
438 9368 : default_i_val=6)
439 9368 : CALL section_add_keyword(print_key, keyword)
440 9368 : CALL keyword_release(keyword)
441 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
442 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
443 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
444 9368 : CALL section_add_keyword(print_key, keyword)
445 9368 : CALL keyword_release(keyword)
446 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
447 : description="If the printkey is activated controls the printing of the density (P) matrix", &
448 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
449 9368 : CALL section_add_keyword(print_key, keyword)
450 9368 : CALL keyword_release(keyword)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
453 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
454 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
455 9368 : CALL section_add_keyword(print_key, keyword)
456 9368 : CALL keyword_release(keyword)
457 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
458 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
459 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 9368 : CALL section_add_keyword(print_key, keyword)
461 9368 : CALL keyword_release(keyword)
462 : CALL keyword_create( &
463 : keyword, __LOCATION__, name="MATRIX_VXC", &
464 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
465 : "Only the GGA part for GPW is printed", &
466 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
467 9368 : CALL section_add_keyword(print_key, keyword)
468 9368 : CALL keyword_release(keyword)
469 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
470 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
471 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
472 9368 : CALL section_add_keyword(print_key, keyword)
473 9368 : CALL keyword_release(keyword)
474 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
475 : description="If the printkey is activated controls the printing of the overlap matrix", &
476 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
477 9368 : CALL section_add_keyword(print_key, keyword)
478 9368 : CALL keyword_release(keyword)
479 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
480 : description="Controls the printing of the [H,r] commutator matrix", &
481 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 9368 : CALL section_add_keyword(print_key, keyword)
483 9368 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
486 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
487 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 9368 : CALL section_add_keyword(print_key, keyword)
489 9368 : CALL keyword_release(keyword)
490 : CALL keyword_create( &
491 : keyword, __LOCATION__, name="PSO", &
492 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
493 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
494 9368 : CALL section_add_keyword(print_key, keyword)
495 9368 : CALL keyword_release(keyword)
496 : CALL keyword_create( &
497 : keyword, __LOCATION__, name="EFG", &
498 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
499 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
500 9368 : CALL section_add_keyword(print_key, keyword)
501 9368 : CALL keyword_release(keyword)
502 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
503 : description="If the printkey is activated controls the printing of the potential energy matrix", &
504 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
505 9368 : CALL section_add_keyword(print_key, keyword)
506 9368 : CALL keyword_release(keyword)
507 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
508 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
509 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
510 9368 : CALL section_add_keyword(print_key, keyword)
511 9368 : CALL keyword_release(keyword)
512 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
513 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
514 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
515 9368 : CALL section_add_keyword(print_key, keyword)
516 9368 : CALL keyword_release(keyword)
517 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
518 : description="If the printkey is activated controls the printing of the w matrix", &
519 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
520 9368 : CALL section_add_keyword(print_key, keyword)
521 9368 : CALL keyword_release(keyword)
522 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
523 : description="If the printkey is activated controls the printing of the w matrix", &
524 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
525 9368 : CALL section_add_keyword(print_key, keyword)
526 9368 : CALL keyword_release(keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
528 : description="If the printkey is activated controls the printing "// &
529 : "of derivatives (for the matrixes that support this)", &
530 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
531 9368 : CALL section_add_keyword(print_key, keyword)
532 9368 : CALL keyword_release(keyword)
533 9368 : CALL section_add_subsection(section, print_key)
534 9368 : CALL section_release(print_key)
535 :
536 : CALL cp_print_key_section_create( &
537 : print_key, __LOCATION__, "MO", &
538 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
539 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
540 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
541 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
542 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
543 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
544 9368 : print_level=high_print_level, filename="__STD_OUT__")
545 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
546 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
547 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
548 9368 : CALL section_add_keyword(print_key, keyword)
549 9368 : CALL keyword_release(keyword)
550 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
551 : variants=s2a("EIGENVALUES", "EIGVALS"), &
552 : description="Print the MO energies (eigenvalues).", &
553 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 9368 : CALL section_add_keyword(print_key, keyword)
555 9368 : CALL keyword_release(keyword)
556 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
557 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
558 : description="Print the MO coefficients (eigenvectors).", &
559 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
560 9368 : CALL section_add_keyword(print_key, keyword)
561 9368 : CALL keyword_release(keyword)
562 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
563 : variants=s2a("OCCNUMS"), &
564 : description="Print the MO occupation numbers.", &
565 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
566 9368 : CALL section_add_keyword(print_key, keyword)
567 9368 : CALL keyword_release(keyword)
568 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
569 : variants=s2a("OCCNUMSTATS"), &
570 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
571 : " First logical toggles stats printing, first real is the occupied threshold.", &
572 : type_of_var=char_t, n_var=-1, &
573 : default_c_vals=[".FALSE.", "1.0E-6 "], &
574 : lone_keyword_c_vals=[".TRUE."], &
575 37472 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
576 9368 : CALL section_add_keyword(print_key, keyword)
577 9368 : CALL keyword_release(keyword)
578 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
579 : description="Specify the number of digits used to print the MO information.", &
580 9368 : default_i_val=6)
581 9368 : CALL section_add_keyword(print_key, keyword)
582 9368 : CALL keyword_release(keyword)
583 : CALL keyword_create(keyword, __LOCATION__, &
584 : name="MO_INDEX_RANGE", &
585 : variants=s2a("MO_RANGE", "RANGE"), &
586 : description="Print only the requested subset of MOs. The indices of the first and "// &
587 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
588 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
589 : repeats=.FALSE., &
590 : n_var=2, &
591 : type_of_var=integer_t, &
592 : default_i_vals=[0, 0], &
593 9368 : usage="MO_INDEX_RANGE 10 15")
594 9368 : CALL section_add_keyword(print_key, keyword)
595 9368 : CALL keyword_release(keyword)
596 9368 : CALL section_add_subsection(section, print_key)
597 9368 : CALL section_release(print_key)
598 :
599 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
600 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
601 9368 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
602 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
603 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
604 : usage="NDIGITS {int}", &
605 9368 : default_i_val=3)
606 9368 : CALL section_add_keyword(print_key, keyword)
607 9368 : CALL keyword_release(keyword)
608 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
609 : description="Representation of Gaussian-type orbitals", &
610 : default_i_val=gto_spherical, &
611 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
612 : enum_desc=s2a( &
613 : "Cartesian Gaussian orbitals. Use with caution", &
614 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
615 9368 : enum_i_vals=[gto_cartesian, gto_spherical])
616 9368 : CALL section_add_keyword(print_key, keyword)
617 9368 : CALL keyword_release(keyword)
618 9368 : CALL section_add_subsection(section, print_key)
619 9368 : CALL section_release(print_key)
620 :
621 9368 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
622 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
623 : description="append the cube files when they already exist", &
624 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
625 9368 : CALL section_add_keyword(print_key, keyword)
626 9368 : CALL keyword_release(keyword)
627 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
628 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
629 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
630 9368 : CALL section_add_keyword(print_key, keyword)
631 9368 : CALL keyword_release(keyword)
632 9368 : CALL section_add_subsection(section, print_key)
633 9368 : CALL section_release(print_key)
634 :
635 : CALL create_mo_section( &
636 9368 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
637 9368 : CALL add_generic_openpmd_arguments(print_key)
638 9368 : CALL section_add_subsection(section, print_key)
639 9368 : CALL section_release(print_key)
640 :
641 9368 : CALL create_stm_section(print_key)
642 9368 : CALL section_add_subsection(section, print_key)
643 9368 : CALL section_release(print_key)
644 :
645 9368 : CALL create_wfn_mix_section(subsection)
646 9368 : CALL section_add_subsection(section, subsection)
647 9368 : CALL section_release(subsection)
648 :
649 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
650 : description="Write a TREXIO file to disk.", &
651 9368 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
652 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
653 : description="Body of Filename for the trexio file.", &
654 : usage="FILENAME {name}", default_c_val="TREXIO", &
655 9368 : type_of_var=char_t)
656 9368 : CALL section_add_keyword(subsection, keyword)
657 9368 : CALL keyword_release(keyword)
658 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
659 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
660 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
661 9368 : CALL section_add_keyword(subsection, keyword)
662 9368 : CALL keyword_release(keyword)
663 9368 : CALL section_add_subsection(section, subsection)
664 9368 : CALL section_release(subsection)
665 :
666 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
667 : description="Controls the printing of some gapw related information (debug).", &
668 9368 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
669 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
670 : description="If the printkey is activated controls if information on"// &
671 : " the projectors is printed.", &
672 9368 : print_level=debug_print_level, filename="__STD_OUT__")
673 9368 : CALL section_add_subsection(subsection, print_key)
674 9368 : CALL section_release(print_key)
675 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
676 : description="If the printkey is activated controls if information on rho0 is printed.", &
677 9368 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
678 9368 : CALL section_add_subsection(subsection, print_key)
679 9368 : CALL section_release(print_key)
680 9368 : CALL section_add_subsection(section, subsection)
681 9368 : CALL section_release(subsection)
682 :
683 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
684 : description="Controls the printing of dft control parameters.", &
685 9368 : print_level=medium_print_level, filename="__STD_OUT__")
686 9368 : CALL section_add_subsection(section, print_key)
687 9368 : CALL section_release(print_key)
688 :
689 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
690 : description="Controls the printing of kpoint information.", &
691 9368 : print_level=medium_print_level, filename="__STD_OUT__")
692 9368 : CALL section_add_subsection(section, print_key)
693 9368 : CALL section_release(print_key)
694 :
695 9368 : NULLIFY (subsection)
696 9368 : CALL create_bandstructure_section(subsection)
697 9368 : CALL section_add_subsection(section, subsection)
698 9368 : CALL section_release(subsection)
699 :
700 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
701 : description="Controls the checking and printing of an estimate "// &
702 : "of the overlap matrix condition number", &
703 9368 : print_level=debug_print_level, filename="__STD_OUT__")
704 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
705 : description="Calculate an estimate of the 1-norm condition number", &
706 9368 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
707 9368 : CALL section_add_keyword(print_key, keyword)
708 9368 : CALL keyword_release(keyword)
709 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
710 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
711 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
712 9368 : CALL section_add_keyword(print_key, keyword)
713 9368 : CALL keyword_release(keyword)
714 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
715 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
716 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
717 9368 : CALL section_add_keyword(print_key, keyword)
718 9368 : CALL keyword_release(keyword)
719 9368 : CALL section_add_subsection(section, print_key)
720 9368 : CALL section_release(print_key)
721 :
722 : CALL create_e_density_section( &
723 : print_key, &
724 : "E_DENSITY_OPENPMD", &
725 : "openPMD", &
726 : [1, 1, 1], &
727 : "STRIDE 1 1 1", &
728 9368 : debug_print_level + 1)
729 9368 : CALL add_generic_openpmd_arguments(print_key)
730 9368 : CALL section_add_subsection(section, print_key)
731 9368 : CALL section_release(print_key)
732 :
733 9368 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
734 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
735 : description="append the cube files when they already exist", &
736 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
737 9368 : CALL section_add_keyword(print_key, keyword)
738 9368 : CALL keyword_release(keyword)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
741 : description="It activates the print out of exponents and coefficients for the"// &
742 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
743 : " The resulting core dansities are needed to compute the form factors."// &
744 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
745 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
746 : " In this case the keyword SOFT_DENSITY is enabled.", &
747 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
748 9368 : CALL section_add_keyword(print_key, keyword)
749 9368 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
752 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
753 9368 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
754 9368 : CALL section_add_keyword(print_key, keyword)
755 9368 : CALL keyword_release(keyword)
756 :
757 9368 : CALL section_add_subsection(section, print_key)
758 9368 : CALL section_release(print_key)
759 :
760 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
761 : description="Controls printing of cube files with "// &
762 : "the total density (electrons+atomic core). Note that "// &
763 : "the value of the total density is positive where the "// &
764 : "electron density dominates and negative where the core is. "// &
765 : "When GPW is enabled this will simply print the combined density "// &
766 : "of the valence electrons and charge-balanced core. In GAPW the "// &
767 : "electronic density (hard+soft plus a correction term) is printed "// &
768 : "together with the charge-balanced core density to produce a complete "// &
769 : "representation of the total density.", &
770 9368 : print_level=high_print_level, filename="")
771 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
772 : description="The stride (X,Y,Z) used to write the cube file "// &
773 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
774 : " 1 number valid for all components.", &
775 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
776 9368 : CALL section_add_keyword(print_key, keyword)
777 9368 : CALL keyword_release(keyword)
778 :
779 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
780 : description="append the cube files when they already exist", &
781 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
782 9368 : CALL section_add_keyword(print_key, keyword)
783 9368 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
786 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
787 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
788 9368 : CALL section_add_keyword(print_key, keyword)
789 9368 : CALL keyword_release(keyword)
790 :
791 9368 : CALL section_add_subsection(section, print_key)
792 9368 : CALL section_release(print_key)
793 :
794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
795 : description="Controls the printing of a cube file with eletrostatic"// &
796 : " potential generated by the total density (electrons+ions). It is"// &
797 : " valid only for QS with GPW formalism."// &
798 : " Note that by convention the potential has opposite sign than the expected physical one.", &
799 9368 : print_level=high_print_level, filename="")
800 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
801 : description="The stride (X,Y,Z) used to write the cube file "// &
802 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
803 : " 1 number valid for all components.", &
804 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
805 9368 : CALL section_add_keyword(print_key, keyword)
806 9368 : CALL keyword_release(keyword)
807 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
808 : description="append the cube files when they already exist", &
809 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
810 9368 : CALL section_add_keyword(print_key, keyword)
811 9368 : CALL keyword_release(keyword)
812 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
813 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
814 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
815 9368 : CALL section_add_keyword(print_key, keyword)
816 9368 : CALL keyword_release(keyword)
817 :
818 9368 : CALL section_add_subsection(section, print_key)
819 9368 : CALL section_release(print_key)
820 :
821 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
822 : description="Controls the printing of a cube file with external"// &
823 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
824 9368 : print_level=high_print_level, filename="")
825 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
826 : description="The stride (X,Y,Z) used to write the cube file "// &
827 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
828 : " 1 number valid for all components.", &
829 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
830 9368 : CALL section_add_keyword(print_key, keyword)
831 9368 : CALL keyword_release(keyword)
832 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
833 : description="append the cube files when they already exist", &
834 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
835 9368 : CALL section_add_keyword(print_key, keyword)
836 9368 : CALL keyword_release(keyword)
837 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
838 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
839 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
840 9368 : CALL section_add_keyword(print_key, keyword)
841 9368 : CALL keyword_release(keyword)
842 9368 : CALL section_add_subsection(section, print_key)
843 9368 : CALL section_release(print_key)
844 :
845 : ! Output of BQB volumetric files
846 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
847 : description="Controls the output of the electron density to the losslessly"// &
848 : " compressed BQB file format, see [Brehm2018]"// &
849 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
850 : " Currently does not work with changing cell vector (NpT ensemble).", &
851 : print_level=debug_print_level + 1, filename="", &
852 18736 : citations=[Brehm2018])
853 :
854 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
855 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
856 9368 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
857 9368 : CALL section_add_keyword(print_key, keyword)
858 9368 : CALL keyword_release(keyword)
859 :
860 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
861 : description="Stores the step number and simulation time in the comment line of each BQB"// &
862 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
863 9368 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
864 9368 : CALL section_add_keyword(print_key, keyword)
865 9368 : CALL keyword_release(keyword)
866 :
867 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
868 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
869 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
870 9368 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
871 9368 : CALL section_add_keyword(print_key, keyword)
872 9368 : CALL keyword_release(keyword)
873 :
874 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
875 : description="Specify this keyword to overwrite the output BQB file if"// &
876 : " it already exists. By default, the data is appended to an existing file.", &
877 9368 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
878 9368 : CALL section_add_keyword(print_key, keyword)
879 9368 : CALL keyword_release(keyword)
880 :
881 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
882 : description="Controls how many previous steps are taken into account for extrapolation in"// &
883 : " compression. Use a value of 1 to compress the frames independently.", &
884 9368 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
885 9368 : CALL section_add_keyword(print_key, keyword)
886 9368 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
889 : description="Allows to supply previously optimized compression parameters via a"// &
890 : " parameter key (alphanumeric character sequence starting with 'at')."// &
891 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
892 : " assume it is a variable name in the input", &
893 9368 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
894 9368 : CALL section_add_keyword(print_key, keyword)
895 9368 : CALL keyword_release(keyword)
896 :
897 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
898 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
899 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
900 : default_i_val=bqb_opt_quick, &
901 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
902 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
903 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
904 9368 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
905 9368 : CALL section_add_keyword(print_key, keyword)
906 9368 : CALL keyword_release(keyword)
907 :
908 9368 : CALL section_add_subsection(section, print_key)
909 9368 : CALL section_release(print_key)
910 :
911 : ! Voronoi Integration via LibVori
912 9368 : CALL create_print_voronoi_section(print_key)
913 9368 : CALL section_add_subsection(section, print_key)
914 9368 : CALL section_release(print_key)
915 :
916 : ! cube files for data generated by the implicit (generalized) Poisson solver
917 9368 : CALL create_implicit_psolver_section(subsection)
918 9368 : CALL section_add_subsection(section, subsection)
919 9368 : CALL section_release(subsection)
920 :
921 : ! ZMP adding the print section for the v_xc cube
922 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
923 : description="Controls the printing of a cube file with xc"// &
924 : " potential generated by the ZMP method (for the moment). It is"// &
925 : " valid only for QS with GPW formalism .", &
926 9368 : print_level=high_print_level, filename="")
927 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
928 : description="The stride (X,Y,Z) used to write the cube file "// &
929 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
930 : " 1 number valid for all components.", &
931 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
932 9368 : CALL section_add_keyword(print_key, keyword)
933 9368 : CALL keyword_release(keyword)
934 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
935 : description="append the cube files when they already exist", &
936 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
937 9368 : CALL section_add_keyword(print_key, keyword)
938 9368 : CALL keyword_release(keyword)
939 :
940 9368 : CALL section_add_subsection(section, print_key)
941 9368 : CALL section_release(print_key)
942 :
943 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
944 : description="Controls the printing of cube files with electric"// &
945 : " field generated by the total density (electrons+ions). It is"// &
946 : " valid only for QS with GPW formalism.", &
947 9368 : print_level=high_print_level, filename="")
948 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
949 : description="The stride (X,Y,Z) used to write the cube file "// &
950 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
951 : " 1 number valid for all components.", &
952 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
953 9368 : CALL section_add_keyword(print_key, keyword)
954 9368 : CALL keyword_release(keyword)
955 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
956 : description="append the cube files when they already exist", &
957 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
958 9368 : CALL section_add_keyword(print_key, keyword)
959 9368 : CALL keyword_release(keyword)
960 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
961 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
962 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
963 9368 : CALL section_add_keyword(print_key, keyword)
964 9368 : CALL keyword_release(keyword)
965 :
966 9368 : CALL section_add_subsection(section, print_key)
967 9368 : CALL section_release(print_key)
968 :
969 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
970 : "cube", &
971 9368 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
972 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
973 : description="append the cube files when they already exist", &
974 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
975 9368 : CALL section_add_keyword(print_key, keyword)
976 9368 : CALL keyword_release(keyword)
977 :
978 9368 : CALL section_add_subsection(section, print_key)
979 9368 : CALL section_release(print_key)
980 :
981 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
982 : "openPMD", &
983 9368 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
984 9368 : CALL add_generic_openpmd_arguments(print_key)
985 9368 : CALL section_add_subsection(section, print_key)
986 9368 : CALL section_release(print_key)
987 :
988 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
989 : description="Controls the printing of cube files with the local"// &
990 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
991 : " Meta and hybrid functionals are not possible.", &
992 9368 : print_level=debug_print_level, filename="")
993 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
994 : description="The stride (X,Y,Z) used to write the cube file "// &
995 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
996 : " 1 number valid for all components.", &
997 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
998 9368 : CALL section_add_keyword(print_key, keyword)
999 9368 : CALL keyword_release(keyword)
1000 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1001 : description="append the cube files when they already exist", &
1002 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1003 9368 : CALL section_add_keyword(print_key, keyword)
1004 9368 : CALL keyword_release(keyword)
1005 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1006 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1007 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1008 9368 : CALL section_add_keyword(print_key, keyword)
1009 9368 : CALL keyword_release(keyword)
1010 :
1011 9368 : CALL section_add_subsection(section, print_key)
1012 9368 : CALL section_release(print_key)
1013 :
1014 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1015 : description="Controls the printing of cube files with the local"// &
1016 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1017 : " Meta and hybrid functionals are not possible.", &
1018 9368 : print_level=debug_print_level, filename="")
1019 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1020 : description="The stride (X,Y,Z) used to write the cube file "// &
1021 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1022 : " 1 number valid for all components.", &
1023 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1024 9368 : CALL section_add_keyword(print_key, keyword)
1025 9368 : CALL keyword_release(keyword)
1026 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1027 : description="append the cube files when they already exist", &
1028 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1029 9368 : CALL section_add_keyword(print_key, keyword)
1030 9368 : CALL keyword_release(keyword)
1031 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1032 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1033 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1034 9368 : CALL section_add_keyword(print_key, keyword)
1035 9368 : CALL keyword_release(keyword)
1036 :
1037 9368 : CALL section_add_subsection(section, print_key)
1038 9368 : CALL section_release(print_key)
1039 :
1040 9368 : CALL create_dos_section(print_key)
1041 9368 : CALL section_add_subsection(section, print_key)
1042 9368 : CALL section_release(print_key)
1043 :
1044 9368 : CALL create_pdos_section(print_key)
1045 9368 : CALL section_add_subsection(section, print_key)
1046 9368 : CALL section_release(print_key)
1047 :
1048 9368 : CALL create_wannier_section(print_key)
1049 9368 : CALL section_add_subsection(section, print_key)
1050 9368 : CALL section_release(print_key)
1051 :
1052 : !Printing of Moments
1053 9368 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1054 : CALL keyword_create( &
1055 : keyword, __LOCATION__, &
1056 : name="MAX_MOMENT", &
1057 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1058 : usage="MAX_MOMENT {integer}", &
1059 : repeats=.FALSE., &
1060 : n_var=1, &
1061 : type_of_var=integer_t, &
1062 9368 : default_i_val=1)
1063 9368 : CALL section_add_keyword(print_key, keyword)
1064 9368 : CALL keyword_release(keyword)
1065 : CALL keyword_create(keyword, __LOCATION__, &
1066 : name="MAGNETIC", &
1067 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1068 : usage="MAGNETIC yes", &
1069 : repeats=.FALSE., &
1070 : n_var=1, &
1071 : default_l_val=.FALSE., &
1072 9368 : lone_keyword_l_val=.TRUE.)
1073 9368 : CALL section_add_keyword(print_key, keyword)
1074 9368 : CALL keyword_release(keyword)
1075 : CALL keyword_create(keyword, __LOCATION__, &
1076 : name="VEL_REPRS", &
1077 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1078 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1079 : usage="VEL_REPRS yes", &
1080 : repeats=.FALSE., &
1081 : n_var=1, &
1082 : default_l_val=.FALSE., &
1083 9368 : lone_keyword_l_val=.TRUE.)
1084 9368 : CALL section_add_keyword(print_key, keyword)
1085 9368 : CALL keyword_release(keyword)
1086 : CALL keyword_create(keyword, __LOCATION__, &
1087 : name="COM_NL", &
1088 : description="Include non local commutator for velocity representations. "// &
1089 : "Necessary for origin independent results.", &
1090 : usage="COM_NL yes", &
1091 : repeats=.FALSE., &
1092 : n_var=1, &
1093 : default_l_val=.FALSE., &
1094 9368 : lone_keyword_l_val=.TRUE.)
1095 9368 : CALL section_add_keyword(print_key, keyword)
1096 9368 : CALL keyword_release(keyword)
1097 : CALL keyword_create(keyword, __LOCATION__, &
1098 : name="SECOND_REFERENCE_POINT", &
1099 : description="Use second reference point", &
1100 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1101 : repeats=.FALSE., &
1102 : n_var=1, &
1103 : default_l_val=.FALSE., &
1104 9368 : lone_keyword_l_val=.TRUE.)
1105 9368 : CALL section_add_keyword(print_key, keyword)
1106 9368 : CALL keyword_release(keyword)
1107 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1108 : variants=s2a("REF_2"), &
1109 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1110 : usage="REFERENCE_2 COM", &
1111 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1112 : enum_desc=s2a("Use Center of Mass", &
1113 : "Use Center of Atomic Charges", &
1114 : "Use User Defined Point (Keyword:REF_POINT)", &
1115 : "Use Origin of Coordinate System"), &
1116 : enum_i_vals=[use_mom_ref_com, &
1117 : use_mom_ref_coac, &
1118 : use_mom_ref_user, &
1119 : use_mom_ref_zero], &
1120 9368 : default_i_val=use_mom_ref_zero)
1121 9368 : CALL section_add_keyword(print_key, keyword)
1122 9368 : CALL keyword_release(keyword)
1123 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1124 : variants=s2a("REF_POINT_2"), &
1125 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1126 : usage="REFERENCE_POINT_2 x y z", &
1127 : repeats=.FALSE., &
1128 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1129 : type_of_var=real_t, &
1130 9368 : unit_str='bohr')
1131 9368 : CALL section_add_keyword(print_key, keyword)
1132 9368 : CALL keyword_release(keyword)
1133 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1134 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1135 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1136 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1137 : usage="MAX_NMO {integer}", &
1138 : repeats=.FALSE., &
1139 : n_var=1, default_i_val=10, &
1140 9368 : type_of_var=integer_t)
1141 9368 : CALL section_add_keyword(print_key, keyword)
1142 9368 : CALL keyword_release(keyword)
1143 9368 : CALL create_kpoint_set_section(subsection)
1144 9368 : CALL section_add_subsection(print_key, subsection)
1145 9368 : CALL section_release(subsection)
1146 9368 : CALL create_kpoints_section(subsection)
1147 9368 : CALL section_add_subsection(print_key, subsection)
1148 9368 : CALL section_release(subsection)
1149 9368 : CALL section_add_subsection(section, print_key)
1150 9368 : CALL section_release(print_key)
1151 :
1152 : ! Mulliken population analysis
1153 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1154 : description="Controls the printing of the Mulliken (spin) population analysis", &
1155 : print_level=medium_print_level, filename="__STD_OUT__", &
1156 9368 : common_iter_levels=1)
1157 : CALL keyword_create( &
1158 : keyword, __LOCATION__, &
1159 : name="PRINT_GOP", &
1160 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1161 : "and net charges", &
1162 : usage="PRINT_GOP yes", &
1163 : repeats=.FALSE., &
1164 : n_var=1, &
1165 : default_l_val=.FALSE., &
1166 9368 : lone_keyword_l_val=.TRUE.)
1167 9368 : CALL section_add_keyword(print_key, keyword)
1168 9368 : CALL keyword_release(keyword)
1169 : CALL keyword_create( &
1170 : keyword, __LOCATION__, &
1171 : name="PRINT_ALL", &
1172 : description="Print all information including the full net AO and overlap population matrix", &
1173 : usage="PRINT_ALL yes", &
1174 : repeats=.FALSE., &
1175 : n_var=1, &
1176 : default_l_val=.FALSE., &
1177 9368 : lone_keyword_l_val=.TRUE.)
1178 9368 : CALL section_add_keyword(print_key, keyword)
1179 9368 : CALL keyword_release(keyword)
1180 9368 : CALL section_add_subsection(section, print_key)
1181 9368 : CALL section_release(print_key)
1182 :
1183 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1184 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1185 : description="Controls the printing of the Lowdin (spin) population analysis", &
1186 : print_level=high_print_level, filename="__STD_OUT__", &
1187 9368 : common_iter_levels=1)
1188 : CALL keyword_create( &
1189 : keyword, __LOCATION__, &
1190 : name="PRINT_GOP", &
1191 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1192 : usage="PRINT_GOP yes", &
1193 : repeats=.FALSE., &
1194 : n_var=1, &
1195 : default_l_val=.FALSE., &
1196 9368 : lone_keyword_l_val=.TRUE.)
1197 9368 : CALL section_add_keyword(print_key, keyword)
1198 9368 : CALL keyword_release(keyword)
1199 : CALL keyword_create( &
1200 : keyword, __LOCATION__, &
1201 : name="PRINT_ALL", &
1202 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1203 : usage="PRINT_ALL yes", &
1204 : repeats=.FALSE., &
1205 : n_var=1, &
1206 : default_l_val=.FALSE., &
1207 9368 : lone_keyword_l_val=.TRUE.)
1208 9368 : CALL section_add_keyword(print_key, keyword)
1209 9368 : CALL keyword_release(keyword)
1210 9368 : CALL section_add_subsection(section, print_key)
1211 9368 : CALL section_release(print_key)
1212 :
1213 : ! Hirshfeld population analysis
1214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1215 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1216 : print_level=medium_print_level, filename="__STD_OUT__", &
1217 9368 : common_iter_levels=1)
1218 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1219 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1220 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1221 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1222 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1223 9368 : CALL section_add_keyword(print_key, keyword)
1224 9368 : CALL keyword_release(keyword)
1225 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1226 : description="Type of shape function used for Hirshfeld partitioning.", &
1227 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1228 : default_i_val=shape_function_gaussian, &
1229 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1230 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1231 : "Atomic density expanded in multiple Gaussians"), &
1232 9368 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1233 9368 : CALL section_add_keyword(print_key, keyword)
1234 9368 : CALL keyword_release(keyword)
1235 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1236 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1237 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1238 : default_i_val=ref_charge_atomic, &
1239 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1240 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1241 9368 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1242 9368 : CALL section_add_keyword(print_key, keyword)
1243 9368 : CALL keyword_release(keyword)
1244 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1245 : description="Use user defined radii to generate Gaussians."// &
1246 : " These radii are defined by the keyword ATOMIC_RADII", &
1247 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1248 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1249 9368 : CALL section_add_keyword(print_key, keyword)
1250 9368 : CALL keyword_release(keyword)
1251 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1252 : description="Defines custom radii to setup the spherical Gaussians.", &
1253 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1254 : unit_str="angstrom", &
1255 9368 : type_of_var=real_t, n_var=-1)
1256 9368 : CALL section_add_keyword(print_key, keyword)
1257 9368 : CALL keyword_release(keyword)
1258 9368 : CALL section_add_subsection(section, print_key)
1259 9368 : CALL section_release(print_key)
1260 :
1261 : ! Print EEQ Charges
1262 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1263 : description="Controls the printing of the EEQ charges", &
1264 : print_level=debug_print_level, filename="__STD_OUT__", &
1265 : common_iter_levels=1, &
1266 37472 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1267 9368 : CALL section_add_subsection(section, print_key)
1268 9368 : CALL section_release(print_key)
1269 :
1270 : ! MAO (modified atomic orbital) analysis
1271 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1272 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1273 : print_level=debug_print_level, filename="__STD_OUT__", &
1274 : common_iter_levels=1, &
1275 28104 : citations=[Heinzmann1976, Ehrhardt1985])
1276 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1277 : description="Threshold for matrix elements in MAO determination.", &
1278 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1279 9368 : default_r_val=1.e-8_dp, type_of_var=real_t)
1280 9368 : CALL section_add_keyword(print_key, keyword)
1281 9368 : CALL keyword_release(keyword)
1282 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1283 : description="Basis set used to construct MAO's.", &
1284 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1285 : default_i_val=mao_basis_orb, &
1286 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1287 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1288 : "Read external basis (MAO)"), &
1289 9368 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1290 9368 : CALL section_add_keyword(print_key, keyword)
1291 9368 : CALL keyword_release(keyword)
1292 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1293 : description="Print out MAO reference basis.", &
1294 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1295 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1296 9368 : CALL section_add_keyword(print_key, keyword)
1297 9368 : CALL keyword_release(keyword)
1298 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1299 : description="Threshold for gradient in MAO optimization.", &
1300 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1301 9368 : default_r_val=1.e-4_dp, type_of_var=real_t)
1302 9368 : CALL section_add_keyword(print_key, keyword)
1303 9368 : CALL keyword_release(keyword)
1304 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1305 : description="Threshold for electron defect in MAO optimization.", &
1306 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1307 9368 : default_r_val=1.e-3_dp, type_of_var=real_t)
1308 9368 : CALL section_add_keyword(print_key, keyword)
1309 9368 : CALL keyword_release(keyword)
1310 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1311 : description="Maximum allowed iterations for MAO optimization.", &
1312 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1313 9368 : default_i_val=0, type_of_var=integer_t)
1314 9368 : CALL section_add_keyword(print_key, keyword)
1315 9368 : CALL keyword_release(keyword)
1316 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1317 : description="Neglect 3 atom terms in MAO analysis.", &
1318 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1319 9368 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1320 9368 : CALL section_add_keyword(print_key, keyword)
1321 9368 : CALL keyword_release(keyword)
1322 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1323 : description="Threshold for printing of AB shared electron numbers.", &
1324 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1325 9368 : default_r_val=1.e-2_dp, type_of_var=real_t)
1326 9368 : CALL section_add_keyword(print_key, keyword)
1327 9368 : CALL keyword_release(keyword)
1328 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1329 : description="Threshold for printing of ABC shared electron numbers.", &
1330 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1331 9368 : default_r_val=1.e-5_dp, type_of_var=real_t)
1332 9368 : CALL section_add_keyword(print_key, keyword)
1333 9368 : CALL keyword_release(keyword)
1334 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1335 : description="Calculate atomic contributions to the unassigned charge.", &
1336 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1337 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1338 9368 : CALL section_add_keyword(print_key, keyword)
1339 9368 : CALL keyword_release(keyword)
1340 9368 : CALL section_add_subsection(section, print_key)
1341 9368 : CALL section_release(print_key)
1342 :
1343 : !Minimal localized basis analysis
1344 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1345 : description="Controls the printing of the minimal localized basis analysis", &
1346 : print_level=debug_print_level, filename="__STD_OUT__", &
1347 : common_iter_levels=1, &
1348 18736 : citations=[Lu2004])
1349 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1350 : description="Threshold for matrix elements in basis determination.", &
1351 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1352 9368 : default_r_val=1.e-8_dp, type_of_var=real_t)
1353 9368 : CALL section_add_keyword(print_key, keyword)
1354 9368 : CALL keyword_release(keyword)
1355 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1356 : description="Orthogonalize the localized minimal basis.", &
1357 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1358 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1359 9368 : CALL section_add_keyword(print_key, keyword)
1360 9368 : CALL keyword_release(keyword)
1361 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1362 : description="Calculate Mayer Bond Orders.", &
1363 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1364 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1365 9368 : CALL section_add_keyword(print_key, keyword)
1366 9368 : CALL keyword_release(keyword)
1367 :
1368 9368 : NULLIFY (sub_print_key)
1369 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1370 : description="Write the minimal basis on Cube files.", &
1371 9368 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1372 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1373 : description="The stride (X,Y,Z) used to write the cube file "// &
1374 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1375 : " 1 number valid for all components.", &
1376 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1377 9368 : CALL section_add_keyword(sub_print_key, keyword)
1378 9368 : CALL keyword_release(keyword)
1379 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1380 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1381 : "This keyword can be repeated several times "// &
1382 : "(useful if you have to specify many indexes).", &
1383 : usage="ATOM_LIST 1 2", &
1384 9368 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1385 9368 : CALL section_add_keyword(sub_print_key, keyword)
1386 9368 : CALL keyword_release(keyword)
1387 9368 : CALL section_add_subsection(print_key, sub_print_key)
1388 9368 : CALL section_release(sub_print_key)
1389 :
1390 9368 : NULLIFY (sub_print_key)
1391 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1392 : description="Write the minimal basis in Molden file format, for visualisation.", &
1393 9368 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1394 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1395 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1396 : usage="NDIGITS {int}", &
1397 9368 : default_i_val=3)
1398 9368 : CALL section_add_keyword(sub_print_key, keyword)
1399 9368 : CALL keyword_release(keyword)
1400 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1401 : description="Representation of Gaussian-type orbitals", &
1402 : default_i_val=gto_spherical, &
1403 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1404 : enum_desc=s2a( &
1405 : "Cartesian Gaussian orbitals. Use with caution", &
1406 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1407 9368 : enum_i_vals=[gto_cartesian, gto_spherical])
1408 9368 : CALL section_add_keyword(sub_print_key, keyword)
1409 9368 : CALL keyword_release(keyword)
1410 9368 : CALL section_add_subsection(print_key, sub_print_key)
1411 9368 : CALL section_release(sub_print_key)
1412 :
1413 9368 : CALL section_add_subsection(section, print_key)
1414 9368 : CALL section_release(print_key)
1415 :
1416 : !Energy Decomposition Analysis
1417 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1418 : description="Controls energy decomposition analysis", &
1419 : print_level=debug_print_level, filename="__STD_OUT__", &
1420 : common_iter_levels=1, &
1421 18736 : citations=[Eriksen2020])
1422 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1423 : description="Use reference orbitals in canonical form.", &
1424 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1425 9368 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1426 9368 : CALL section_add_keyword(print_key, keyword)
1427 9368 : CALL keyword_release(keyword)
1428 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1429 : description="Don't localize the MOs.", &
1430 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1431 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1432 9368 : CALL section_add_keyword(print_key, keyword)
1433 9368 : CALL keyword_release(keyword)
1434 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1435 : description="Calculate detailed atomic decomposition energies.", &
1436 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1437 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1438 9368 : CALL section_add_keyword(print_key, keyword)
1439 9368 : CALL keyword_release(keyword)
1440 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1441 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1442 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1443 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1444 9368 : default_r_val=0.0_dp, type_of_var=real_t)
1445 9368 : CALL section_add_keyword(print_key, keyword)
1446 9368 : CALL keyword_release(keyword)
1447 :
1448 9368 : CALL section_add_subsection(section, print_key)
1449 9368 : CALL section_release(print_key)
1450 :
1451 : ! IAO (Intrinsic atomic orbital) analysis
1452 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1453 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1454 : print_level=debug_print_level, filename="__STD_OUT__", &
1455 : common_iter_levels=1, &
1456 18736 : citations=[Knizia2013])
1457 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1458 : description="Threshold for matrix inversion eigenvalues.", &
1459 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1460 9368 : default_r_val=0.0_dp, type_of_var=real_t)
1461 9368 : CALL section_add_keyword(print_key, keyword)
1462 9368 : CALL keyword_release(keyword)
1463 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1464 : description="Threshold in occupation for vectors included.", &
1465 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1466 9368 : default_r_val=0.0_dp, type_of_var=real_t)
1467 9368 : CALL section_add_keyword(print_key, keyword)
1468 9368 : CALL keyword_release(keyword)
1469 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1470 : description="Calculate atomic charges from IAO.", &
1471 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1472 9368 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1473 9368 : CALL section_add_keyword(print_key, keyword)
1474 9368 : CALL keyword_release(keyword)
1475 : ! IAO_MOLDEN
1476 9368 : NULLIFY (sub_print_key)
1477 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1478 : description="Write the IAO basis in Molden file format, for visualisation.", &
1479 9368 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1480 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1481 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1482 : usage="NDIGITS {int}", &
1483 9368 : default_i_val=3)
1484 9368 : CALL section_add_keyword(sub_print_key, keyword)
1485 9368 : CALL keyword_release(keyword)
1486 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1487 : description="Representation of Gaussian-type orbitals", &
1488 : default_i_val=gto_spherical, &
1489 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1490 : enum_desc=s2a( &
1491 : "Cartesian Gaussian orbitals. Use with caution", &
1492 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1493 9368 : enum_i_vals=[gto_cartesian, gto_spherical])
1494 9368 : CALL section_add_keyword(sub_print_key, keyword)
1495 9368 : CALL keyword_release(keyword)
1496 9368 : CALL section_add_subsection(print_key, sub_print_key)
1497 9368 : CALL section_release(sub_print_key)
1498 : ! IAO_CUBES
1499 9368 : NULLIFY (sub_print_key)
1500 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1501 : description="Controls the printing of the IAO basis "// &
1502 : "as *.cube files.", &
1503 : print_level=high_print_level, common_iter_levels=1, &
1504 9368 : add_last=add_last_numeric, filename="")
1505 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1506 : description="The stride (X,Y,Z) used to write the cube file "// &
1507 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1508 : " 1 number valid for all components.", &
1509 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1510 9368 : CALL section_add_keyword(sub_print_key, keyword)
1511 9368 : CALL keyword_release(keyword)
1512 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1513 : description="append the cube files when they already exist", &
1514 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1515 9368 : CALL section_add_keyword(sub_print_key, keyword)
1516 9368 : CALL keyword_release(keyword)
1517 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1518 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1519 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1520 9368 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1521 9368 : CALL section_add_keyword(sub_print_key, keyword)
1522 9368 : CALL keyword_release(keyword)
1523 9368 : CALL section_add_subsection(print_key, sub_print_key)
1524 9368 : CALL section_release(sub_print_key)
1525 : ! One Center Expansion of IAO
1526 9368 : NULLIFY (sub_print_key)
1527 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1528 : description="Calculates single center expansion of IAOs ", &
1529 : print_level=high_print_level, common_iter_levels=1, &
1530 9368 : add_last=add_last_numeric, filename="")
1531 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1532 : description="Maximum l quantum number used in the expansion.", &
1533 9368 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1534 9368 : CALL section_add_keyword(sub_print_key, keyword)
1535 9368 : CALL keyword_release(keyword)
1536 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1537 : description="Max number of basis functions used in the expansion."// &
1538 : " Default is determined by the orbital basis set.", &
1539 9368 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1540 9368 : CALL section_add_keyword(sub_print_key, keyword)
1541 9368 : CALL keyword_release(keyword)
1542 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1543 : description="Append the OCE basis files when it already exists", &
1544 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1545 9368 : CALL section_add_keyword(sub_print_key, keyword)
1546 9368 : CALL keyword_release(keyword)
1547 9368 : CALL section_add_subsection(print_key, sub_print_key)
1548 9368 : CALL section_release(sub_print_key)
1549 : ! Intrinsic Bond orbitals
1550 9368 : NULLIFY (sub_print_key)
1551 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1552 : description="Calculate intrinsic bond orbitals using "// &
1553 : "localized MOs in IAO basis.", &
1554 : print_level=high_print_level, common_iter_levels=1, &
1555 9368 : add_last=add_last_numeric, filename="")
1556 :
1557 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1558 : description="Operator to be optimized for orbital localization", &
1559 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1560 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1561 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1562 : "Use Pipek-Mezey operator (order 4)", &
1563 : "Use L1 norm"), &
1564 9368 : default_i_val=do_iaoloc_pm2)
1565 9368 : CALL section_add_keyword(sub_print_key, keyword)
1566 9368 : CALL keyword_release(keyword)
1567 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1568 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1569 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1570 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1571 : enum_desc=s2a("Don't use energy localization.", &
1572 : "Use orbital energies for localization.", &
1573 : "Use occupation numbers for localization."), &
1574 9368 : default_i_val=do_iaoloc_enone)
1575 9368 : CALL section_add_keyword(sub_print_key, keyword)
1576 9368 : CALL keyword_release(keyword)
1577 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1578 : description="Weight given to energy localization, using f(e_i) function", &
1579 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1580 9368 : default_r_val=0.0_dp, type_of_var=real_t)
1581 9368 : CALL section_add_keyword(sub_print_key, keyword)
1582 9368 : CALL keyword_release(keyword)
1583 :
1584 : ! CHARGE CENTER AND SPREAD
1585 9368 : NULLIFY (subsection)
1586 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1587 : description="Calculation and printing of centers and spreads "// &
1588 : "of localized orbitals.", &
1589 : print_level=high_print_level, common_iter_levels=1, &
1590 9368 : add_last=add_last_numeric, filename="")
1591 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1592 : description="Use Berry phase position operator.", &
1593 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1594 9368 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1595 9368 : CALL section_add_keyword(subsection, keyword)
1596 9368 : CALL keyword_release(keyword)
1597 9368 : CALL section_add_subsection(sub_print_key, subsection)
1598 9368 : CALL section_release(subsection)
1599 : ! IBO_MOLDEN
1600 9368 : NULLIFY (subsection)
1601 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1602 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1603 9368 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1604 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1605 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1606 : usage="NDIGITS {int}", &
1607 9368 : default_i_val=3)
1608 9368 : CALL section_add_keyword(subsection, keyword)
1609 9368 : CALL keyword_release(keyword)
1610 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1611 : description="Representation of Gaussian-type orbitals", &
1612 : default_i_val=gto_spherical, &
1613 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1614 : enum_desc=s2a( &
1615 : "Cartesian Gaussian orbitals. Use with caution", &
1616 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1617 9368 : enum_i_vals=[gto_cartesian, gto_spherical])
1618 9368 : CALL section_add_keyword(subsection, keyword)
1619 9368 : CALL keyword_release(keyword)
1620 9368 : CALL section_add_subsection(sub_print_key, subsection)
1621 9368 : CALL section_release(subsection)
1622 : ! IAO_CUBES
1623 9368 : NULLIFY (subsection)
1624 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1625 : description="Controls the printing of the IBO orbitals "// &
1626 : "as *.cube files.", &
1627 : print_level=high_print_level, common_iter_levels=1, &
1628 9368 : add_last=add_last_numeric, filename="")
1629 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1630 : description="The stride (X,Y,Z) used to write the cube file "// &
1631 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1632 : " 1 number valid for all components.", &
1633 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1634 9368 : CALL section_add_keyword(subsection, keyword)
1635 9368 : CALL keyword_release(keyword)
1636 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1637 : description="append the cube files when they already exist", &
1638 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1639 9368 : CALL section_add_keyword(subsection, keyword)
1640 9368 : CALL keyword_release(keyword)
1641 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1642 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1643 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1644 9368 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1645 9368 : CALL section_add_keyword(subsection, keyword)
1646 9368 : CALL keyword_release(keyword)
1647 9368 : CALL section_add_subsection(sub_print_key, subsection)
1648 9368 : CALL section_release(subsection)
1649 9368 : CALL section_add_subsection(print_key, sub_print_key)
1650 9368 : CALL section_release(sub_print_key)
1651 :
1652 9368 : CALL section_add_subsection(section, print_key)
1653 9368 : CALL section_release(print_key)
1654 : ! END OF IAO_ANALYSIS SECTION
1655 :
1656 : !DOS from density matrix
1657 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1658 : description="Controls the printing of the DOS from the density matrix. "// &
1659 : "This allows the calculation of the DOS even in density matrix based "// &
1660 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1661 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1662 : "Hartree-Fock NYI, values will be wrong. "// &
1663 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1664 : "Assumes absence of spin polarization (so far).", &
1665 : print_level=high_print_level, common_iter_levels=3, &
1666 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1667 9368 : add_last=add_last_numeric, filename="energy-windows")
1668 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1669 : description="The number of energy windows.", &
1670 : usage="N_WINDOWS 200", &
1671 9368 : default_i_val=100)
1672 9368 : CALL section_add_keyword(print_key, keyword)
1673 9368 : CALL keyword_release(keyword)
1674 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1675 : description="Filtering threshold for sparse matrix operations.", &
1676 : usage="EPS_FILTER 1.0E-6", &
1677 9368 : default_r_val=1.0E-14_dp)
1678 9368 : CALL section_add_keyword(print_key, keyword)
1679 9368 : CALL keyword_release(keyword)
1680 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1681 : description="Restricts the energy windows to states close to the fermi level", &
1682 : usage="RESTRICT_RANGE .TRUE.", &
1683 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1684 9368 : CALL section_add_keyword(print_key, keyword)
1685 9368 : CALL keyword_release(keyword)
1686 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1687 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1688 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1689 : usage="RANGE 1", &
1690 9368 : default_r_val=1.0_dp)
1691 9368 : CALL section_add_keyword(print_key, keyword)
1692 9368 : CALL keyword_release(keyword)
1693 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1694 : description="Print the energy windows to cube files", &
1695 : usage="PRINT_CUBES .TRUE.", &
1696 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1697 9368 : CALL section_add_keyword(print_key, keyword)
1698 9368 : CALL keyword_release(keyword)
1699 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1700 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1701 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1702 : " 1 number valid for all components.", &
1703 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1704 9368 : CALL section_add_keyword(print_key, keyword)
1705 9368 : CALL keyword_release(keyword)
1706 9368 : CALL section_add_subsection(section, print_key)
1707 9368 : CALL section_release(print_key)
1708 :
1709 : ! Hamiltonian in CSR format
1710 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1711 : description="Write the KS matrix in CSR format into a file.", &
1712 9368 : print_level=debug_print_level, filename="")
1713 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1714 : description="Threshold on the absolute value of the elements to be printed out. "// &
1715 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1716 : "if the block contains at least one non-zero element.", &
1717 : usage="THRESHOLD {real}", &
1718 : repeats=.FALSE., &
1719 9368 : default_r_val=0.0_dp)
1720 9368 : CALL section_add_keyword(print_key, keyword)
1721 9368 : CALL keyword_release(keyword)
1722 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1723 : description="Print only the upper triangular part of the matrix. ", &
1724 : usage="UPPER_TRIANGULAR {logical}", &
1725 : repeats=.FALSE., &
1726 : default_l_val=.FALSE., &
1727 9368 : lone_keyword_l_val=.TRUE.)
1728 9368 : CALL section_add_keyword(print_key, keyword)
1729 9368 : CALL keyword_release(keyword)
1730 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1731 : description="Whether or not to generate the file in a binary format. ", &
1732 : usage="BINARY {logical}", &
1733 : repeats=.FALSE., &
1734 : default_l_val=.FALSE., &
1735 9368 : lone_keyword_l_val=.TRUE.)
1736 9368 : CALL section_add_keyword(print_key, keyword)
1737 9368 : CALL keyword_release(keyword)
1738 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1739 : description="Print the KS matrix in real-space instead of k-space.. ", &
1740 : usage="REAL_SPACE {logical}", &
1741 : repeats=.FALSE., &
1742 : default_l_val=.FALSE., &
1743 9368 : lone_keyword_l_val=.TRUE.)
1744 9368 : CALL section_add_keyword(print_key, keyword)
1745 9368 : CALL keyword_release(keyword)
1746 9368 : CALL section_add_subsection(section, print_key)
1747 9368 : CALL section_release(print_key)
1748 :
1749 : ! Overlap in CSR format
1750 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1751 : description="Write the overlap matrix in CSR format into a file.", &
1752 9368 : print_level=debug_print_level, filename="")
1753 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1754 : description="Threshold on the absolute value of the elements to be printed out. "// &
1755 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1756 : "if the block contains at least one non-zero element.", &
1757 : usage="THRESHOLD {real}", &
1758 : repeats=.FALSE., &
1759 9368 : default_r_val=0.0_dp)
1760 9368 : CALL section_add_keyword(print_key, keyword)
1761 9368 : CALL keyword_release(keyword)
1762 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1763 : description="Print only the upper triangular part of the matrix. ", &
1764 : usage="UPPER_TRIANGULAR {logical}", &
1765 : repeats=.FALSE., &
1766 : default_l_val=.FALSE., &
1767 9368 : lone_keyword_l_val=.TRUE.)
1768 9368 : CALL section_add_keyword(print_key, keyword)
1769 9368 : CALL keyword_release(keyword)
1770 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1771 : description="Whether or not to generate the file in a binary format. ", &
1772 : usage="BINARY {logical}", &
1773 : repeats=.FALSE., &
1774 : default_l_val=.FALSE., &
1775 9368 : lone_keyword_l_val=.TRUE.)
1776 9368 : CALL section_add_keyword(print_key, keyword)
1777 9368 : CALL keyword_release(keyword)
1778 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1779 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1780 : usage="REAL_SPACE {logical}", &
1781 : repeats=.FALSE., &
1782 : default_l_val=.FALSE., &
1783 9368 : lone_keyword_l_val=.TRUE.)
1784 9368 : CALL section_add_keyword(print_key, keyword)
1785 9368 : CALL keyword_release(keyword)
1786 9368 : CALL section_add_subsection(section, print_key)
1787 9368 : CALL section_release(print_key)
1788 :
1789 : ! Core Hamiltonian in CSR format
1790 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1791 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1792 9368 : print_level=debug_print_level, filename="")
1793 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1794 : description="Threshold on the absolute value of the elements to be printed out. "// &
1795 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1796 : "if the block contains at least one non-zero element.", &
1797 : usage="THRESHOLD {real}", &
1798 : repeats=.FALSE., &
1799 9368 : default_r_val=0.0_dp)
1800 9368 : CALL section_add_keyword(print_key, keyword)
1801 9368 : CALL keyword_release(keyword)
1802 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1803 : description="Print only the upper triangular part of the matrix. ", &
1804 : usage="UPPER_TRIANGULAR {logical}", &
1805 : repeats=.FALSE., &
1806 : default_l_val=.FALSE., &
1807 9368 : lone_keyword_l_val=.TRUE.)
1808 9368 : CALL section_add_keyword(print_key, keyword)
1809 9368 : CALL keyword_release(keyword)
1810 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1811 : description="Whether or not to generate the file in a binary format. ", &
1812 : usage="BINARY {logical}", &
1813 : repeats=.FALSE., &
1814 : default_l_val=.FALSE., &
1815 9368 : lone_keyword_l_val=.TRUE.)
1816 9368 : CALL section_add_keyword(print_key, keyword)
1817 9368 : CALL keyword_release(keyword)
1818 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1819 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1820 : usage="REAL_SPACE {logical}", &
1821 : repeats=.FALSE., &
1822 : default_l_val=.FALSE., &
1823 9368 : lone_keyword_l_val=.TRUE.)
1824 9368 : CALL section_add_keyword(print_key, keyword)
1825 9368 : CALL keyword_release(keyword)
1826 9368 : CALL section_add_subsection(section, print_key)
1827 9368 : CALL section_release(print_key)
1828 :
1829 : ! Density Matrix in CSR format
1830 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1831 : description="Write the density matrix in CSR format into a file.", &
1832 9368 : print_level=debug_print_level, filename="")
1833 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1834 : description="Threshold on the absolute value of the elements to be printed out. "// &
1835 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1836 : "if the block contains at least one non-zero element.", &
1837 : usage="THRESHOLD {real}", &
1838 : repeats=.FALSE., &
1839 9368 : default_r_val=0.0_dp)
1840 9368 : CALL section_add_keyword(print_key, keyword)
1841 9368 : CALL keyword_release(keyword)
1842 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1843 : description="Print only the upper triangular part of the matrix. ", &
1844 : usage="UPPER_TRIANGULAR {logical}", &
1845 : repeats=.FALSE., &
1846 : default_l_val=.FALSE., &
1847 9368 : lone_keyword_l_val=.TRUE.)
1848 9368 : CALL section_add_keyword(print_key, keyword)
1849 9368 : CALL keyword_release(keyword)
1850 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1851 : description="Whether or not to generate the file in a binary format. ", &
1852 : usage="BINARY {logical}", &
1853 : repeats=.FALSE., &
1854 : default_l_val=.FALSE., &
1855 9368 : lone_keyword_l_val=.TRUE.)
1856 9368 : CALL section_add_keyword(print_key, keyword)
1857 9368 : CALL keyword_release(keyword)
1858 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1859 : description="Print the density matrix in real-space instead of k-space.. ", &
1860 : usage="REAL_SPACE {logical}", &
1861 : repeats=.FALSE., &
1862 : default_l_val=.FALSE., &
1863 9368 : lone_keyword_l_val=.TRUE.)
1864 9368 : CALL section_add_keyword(print_key, keyword)
1865 9368 : CALL keyword_release(keyword)
1866 9368 : CALL section_add_subsection(section, print_key)
1867 9368 : CALL section_release(print_key)
1868 :
1869 : ! interaction adjacency matrix
1870 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1871 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1872 : "interaction between atoms (according to overlapping basis functions). The "// &
1873 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1874 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1875 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1876 9368 : print_level=debug_print_level, filename="")
1877 9368 : CALL section_add_subsection(section, print_key)
1878 9368 : CALL section_release(print_key)
1879 :
1880 : ! Xray diffraction
1881 : CALL cp_print_key_section_create( &
1882 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1883 : description="Calculate and print the coherent X-ray "// &
1884 : "diffraction spectrum", &
1885 : print_level=debug_print_level, &
1886 : filename="", &
1887 28104 : citations=[Krack2000, Krack2002])
1888 : CALL keyword_create( &
1889 : keyword, __LOCATION__, &
1890 : name="Q_MAX", &
1891 : variants=["Q_MAXIMUM"], &
1892 : description="Maximum Q value calculated for the spectrum", &
1893 : usage="Q_MAX {real}", &
1894 : repeats=.FALSE., &
1895 : n_var=1, &
1896 : type_of_var=real_t, &
1897 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1898 : unit_str="angstrom^-1"), &
1899 18736 : unit_str="angstrom^-1")
1900 9368 : CALL section_add_keyword(print_key, keyword)
1901 9368 : CALL keyword_release(keyword)
1902 9368 : CALL section_add_subsection(section, print_key)
1903 9368 : CALL section_release(print_key)
1904 :
1905 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1906 : description="Calculate and print the electric field gradients "// &
1907 : "at atomic positions", &
1908 : print_level=debug_print_level, &
1909 9368 : filename="__STD_OUT__")
1910 :
1911 : CALL keyword_create(keyword, __LOCATION__, &
1912 : name="INTERPOLATION", &
1913 : description="Use interpolation method from real space grid", &
1914 : usage="INTERPOLATION {logical}", &
1915 : repeats=.FALSE., &
1916 : n_var=1, &
1917 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1918 9368 : CALL section_add_keyword(print_key, keyword)
1919 9368 : CALL keyword_release(keyword)
1920 :
1921 : CALL keyword_create(keyword, __LOCATION__, &
1922 : name="GSPACE_SMOOTHING", &
1923 : description="Use a G-space smoothing function", &
1924 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1925 : repeats=.FALSE., &
1926 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1927 9368 : type_of_var=real_t)
1928 9368 : CALL section_add_keyword(print_key, keyword)
1929 9368 : CALL keyword_release(keyword)
1930 :
1931 : CALL keyword_create(keyword, __LOCATION__, &
1932 : name="DEBUG", &
1933 : description="Print additional debug output", &
1934 : usage="DEBUG {logical}", &
1935 : repeats=.FALSE., &
1936 : n_var=1, &
1937 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1938 9368 : CALL section_add_keyword(print_key, keyword)
1939 9368 : CALL keyword_release(keyword)
1940 :
1941 9368 : CALL create_gspace_interp_section(subsection)
1942 9368 : CALL section_add_subsection(print_key, subsection)
1943 9368 : CALL section_release(subsection)
1944 :
1945 9368 : CALL section_add_subsection(section, print_key)
1946 9368 : CALL section_release(print_key)
1947 :
1948 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1949 : description="Print the two quantities needed in the basis molopt generation:"// &
1950 : " total energy and condition number of the overlap matrix (S matrix)", &
1951 : print_level=debug_print_level, &
1952 9368 : filename="__STD_OUT__")
1953 9368 : CALL section_add_subsection(section, print_key)
1954 9368 : CALL section_release(print_key)
1955 :
1956 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1957 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1958 : " at atomic positions", &
1959 : print_level=debug_print_level, &
1960 9368 : filename="__STD_OUT__")
1961 :
1962 : CALL keyword_create(keyword, __LOCATION__, &
1963 : name="INTERACTION_RADIUS", &
1964 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1965 : usage="INTERACTION_RADIUS radius {real}", &
1966 : repeats=.FALSE., &
1967 : n_var=1, default_r_val=10._dp, &
1968 9368 : type_of_var=real_t)
1969 9368 : CALL section_add_keyword(print_key, keyword)
1970 9368 : CALL keyword_release(keyword)
1971 :
1972 9368 : CALL section_add_subsection(section, print_key)
1973 9368 : CALL section_release(print_key)
1974 :
1975 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1976 : description="Optimize the exponents of the LRI basis set", &
1977 : print_level=low_print_level, &
1978 9368 : filename="OPTIMIZED_LRI_BASIS")
1979 9368 : CALL section_add_subsection(section, print_key)
1980 9368 : CALL section_release(print_key)
1981 :
1982 : CALL cp_print_key_section_create( &
1983 : print_key, __LOCATION__, name="PLUS_U", &
1984 : description="Controls the printing for the DFT+U methods", &
1985 : print_level=high_print_level, &
1986 : filename="__STD_OUT__", &
1987 : each_iter_names=s2a("QS_SCF"), &
1988 : each_iter_values=[0], &
1989 28104 : citations=[Dudarev1997, Dudarev1998])
1990 9368 : CALL section_add_subsection(section, print_key)
1991 9368 : CALL section_release(print_key)
1992 :
1993 : CALL cp_print_key_section_create( &
1994 : print_key, __LOCATION__, name="CHARGEMOL", &
1995 : description="Write .wfx input file for Chargemol", &
1996 : print_level=debug_print_level + 1, &
1997 : filename="CHARGEMOL", &
1998 9368 : add_last=add_last_numeric)
1999 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2000 : description="Specifies the maximum number of backup copies.", &
2001 : usage="BACKUP_COPIES {int}", &
2002 9368 : default_i_val=1)
2003 9368 : CALL section_add_keyword(print_key, keyword)
2004 9368 : CALL keyword_release(keyword)
2005 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2006 : description="Write information about cell periodicity.", &
2007 : usage="PERIODIC {LOGICAL}", &
2008 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2009 9368 : CALL section_add_keyword(print_key, keyword)
2010 9368 : CALL keyword_release(keyword)
2011 9368 : CALL section_add_subsection(section, print_key)
2012 9368 : CALL section_release(print_key)
2013 :
2014 : CALL cp_print_key_section_create( &
2015 : print_key, __LOCATION__, name="SCCS", &
2016 : description="Controls the printing for the SCCS models", &
2017 : print_level=high_print_level, &
2018 : filename="__STD_OUT__", &
2019 : each_iter_names=s2a("QS_SCF"), &
2020 : each_iter_values=[0], &
2021 37472 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2022 :
2023 9368 : NULLIFY (sub_print_key)
2024 :
2025 : CALL cp_print_key_section_create( &
2026 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2027 : description="Controls the printing of the cube files with "// &
2028 : "the norm of the density gradient |∇ρ| "// &
2029 : "used by the SCCS model.", &
2030 : print_level=debug_print_level, &
2031 : filename="", &
2032 : each_iter_names=s2a("QS_SCF"), &
2033 9368 : each_iter_values=[0])
2034 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2035 : description="The stride (X,Y,Z) used to write the cube file "// &
2036 : "(larger values result in smaller cube files). You can provide 3 "// &
2037 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2038 : n_var=-1, &
2039 : default_i_vals=[2, 2, 2], &
2040 : type_of_var=integer_t, &
2041 9368 : repeats=.FALSE.)
2042 9368 : CALL section_add_keyword(sub_print_key, keyword)
2043 9368 : CALL keyword_release(keyword)
2044 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2045 : description="Append the cube files when they already exist", &
2046 : default_l_val=.FALSE., &
2047 : lone_keyword_l_val=.TRUE., &
2048 9368 : repeats=.FALSE.)
2049 9368 : CALL section_add_keyword(sub_print_key, keyword)
2050 9368 : CALL keyword_release(keyword)
2051 9368 : CALL section_add_subsection(print_key, sub_print_key)
2052 9368 : CALL section_release(sub_print_key)
2053 :
2054 : CALL cp_print_key_section_create( &
2055 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2056 : description="Controls the printing of the cube files with "// &
2057 : "the dielectric function used by the SCCS model. "// &
2058 : "This function determines the cavity formed by a solute in "// &
2059 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2060 : print_level=debug_print_level, &
2061 : filename="", &
2062 : each_iter_names=s2a("QS_SCF"), &
2063 : each_iter_values=[0], &
2064 37472 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2065 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2066 : description="The stride (X,Y,Z) used to write the cube file "// &
2067 : "(larger values result in smaller cube files). You can provide 3 "// &
2068 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2069 : n_var=-1, &
2070 : default_i_vals=[2, 2, 2], &
2071 : type_of_var=integer_t, &
2072 9368 : repeats=.FALSE.)
2073 9368 : CALL section_add_keyword(sub_print_key, keyword)
2074 9368 : CALL keyword_release(keyword)
2075 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2076 : description="Append the cube files when they already exist", &
2077 : default_l_val=.FALSE., &
2078 : lone_keyword_l_val=.TRUE., &
2079 9368 : repeats=.FALSE.)
2080 9368 : CALL section_add_keyword(sub_print_key, keyword)
2081 9368 : CALL keyword_release(keyword)
2082 9368 : CALL section_add_subsection(print_key, sub_print_key)
2083 9368 : CALL section_release(sub_print_key)
2084 :
2085 : CALL cp_print_key_section_create( &
2086 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2087 : description="Controls the printing of the cube files with the "// &
2088 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2089 : print_level=debug_print_level, &
2090 : filename="", &
2091 : each_iter_names=s2a("QS_SCF"), &
2092 : each_iter_values=[0], &
2093 37472 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2094 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2095 : description="The stride (X,Y,Z) used to write the cube file "// &
2096 : "(larger values result in smaller cube files). You can provide 3 "// &
2097 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2098 : n_var=-1, &
2099 : default_i_vals=[2, 2, 2], &
2100 : type_of_var=integer_t, &
2101 9368 : repeats=.FALSE.)
2102 9368 : CALL section_add_keyword(sub_print_key, keyword)
2103 9368 : CALL keyword_release(keyword)
2104 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2105 : description="Append the cube files when they already exist", &
2106 : default_l_val=.FALSE., &
2107 : lone_keyword_l_val=.TRUE., &
2108 9368 : repeats=.FALSE.)
2109 9368 : CALL section_add_keyword(sub_print_key, keyword)
2110 9368 : CALL keyword_release(keyword)
2111 9368 : CALL section_add_subsection(print_key, sub_print_key)
2112 9368 : CALL section_release(sub_print_key)
2113 :
2114 : CALL cp_print_key_section_create( &
2115 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2116 : description="Controls the printing of the cube files with the "// &
2117 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2118 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2119 : print_level=debug_print_level, &
2120 : filename="", &
2121 : each_iter_names=s2a("QS_SCF"), &
2122 : each_iter_values=[0], &
2123 37472 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2124 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2125 : description="The stride (X,Y,Z) used to write the cube file "// &
2126 : "(larger values result in smaller cube files). You can provide 3 "// &
2127 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2128 : n_var=-1, &
2129 : default_i_vals=[2, 2, 2], &
2130 : type_of_var=integer_t, &
2131 9368 : repeats=.FALSE.)
2132 9368 : CALL section_add_keyword(sub_print_key, keyword)
2133 9368 : CALL keyword_release(keyword)
2134 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2135 : description="Append the cube files when they already exist", &
2136 : default_l_val=.FALSE., &
2137 : lone_keyword_l_val=.TRUE., &
2138 9368 : repeats=.FALSE.)
2139 9368 : CALL section_add_keyword(sub_print_key, keyword)
2140 9368 : CALL keyword_release(keyword)
2141 9368 : CALL section_add_subsection(print_key, sub_print_key)
2142 9368 : CALL section_release(sub_print_key)
2143 :
2144 : CALL cp_print_key_section_create( &
2145 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2146 : description="Controls the printing of the cube files with the "// &
2147 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2148 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2149 : print_level=debug_print_level, &
2150 : filename="", &
2151 : each_iter_names=s2a("QS_SCF"), &
2152 : each_iter_values=[0], &
2153 37472 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2154 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2155 : description="The stride (X,Y,Z) used to write the cube file "// &
2156 : "(larger values result in smaller cube files). You can provide 3 "// &
2157 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2158 : n_var=-1, &
2159 : default_i_vals=[2, 2, 2], &
2160 : type_of_var=integer_t, &
2161 9368 : repeats=.FALSE.)
2162 9368 : CALL section_add_keyword(sub_print_key, keyword)
2163 9368 : CALL keyword_release(keyword)
2164 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2165 : description="Append the cube files when they already exist", &
2166 : default_l_val=.FALSE., &
2167 : lone_keyword_l_val=.TRUE., &
2168 9368 : repeats=.FALSE.)
2169 9368 : CALL section_add_keyword(sub_print_key, keyword)
2170 9368 : CALL keyword_release(keyword)
2171 9368 : CALL section_add_subsection(print_key, sub_print_key)
2172 9368 : CALL section_release(sub_print_key)
2173 :
2174 9368 : CALL section_add_subsection(section, print_key)
2175 9368 : CALL section_release(print_key)
2176 :
2177 9368 : END SUBROUTINE create_print_dft_section
2178 :
2179 : ! **************************************************************************************************
2180 : !> \brief ...
2181 : !> \param section ...
2182 : !> \author JGH
2183 : ! **************************************************************************************************
2184 9368 : SUBROUTINE create_bandstructure_section(section)
2185 : TYPE(section_type), POINTER :: section
2186 :
2187 : TYPE(keyword_type), POINTER :: keyword
2188 : TYPE(section_type), POINTER :: subsection
2189 :
2190 9368 : CPASSERT(.NOT. ASSOCIATED(section))
2191 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2192 : description="Specifies the k-points used in band structure calculation.", &
2193 9368 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2194 :
2195 9368 : NULLIFY (keyword)
2196 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2197 : description="File name used for band structure", &
2198 : usage="FILE_NAME <filename>", default_c_val="", &
2199 9368 : type_of_var=char_t, n_var=1)
2200 9368 : CALL section_add_keyword(section, keyword)
2201 9368 : CALL keyword_release(keyword)
2202 :
2203 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2204 : variants=["ADDED_BANDS"], &
2205 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2206 18736 : default_i_val=0)
2207 9368 : CALL section_add_keyword(section, keyword)
2208 9368 : CALL keyword_release(keyword)
2209 :
2210 9368 : NULLIFY (subsection)
2211 9368 : CALL create_kpoint_set_section(subsection)
2212 9368 : CALL section_add_subsection(section, subsection)
2213 9368 : CALL section_release(subsection)
2214 :
2215 9368 : END SUBROUTINE create_bandstructure_section
2216 :
2217 28104 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2218 : TYPE(section_type), POINTER :: print_key
2219 :
2220 : TYPE(keyword_type), POINTER :: keyword
2221 28104 : NULLIFY (keyword)
2222 :
2223 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2224 : description="Filename extension for openPMD files, including the dot and "// &
2225 : "(for optionally activating file encoding) a file expansion pattern.", &
2226 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2227 28104 : type_of_var=char_t)
2228 28104 : CALL section_add_keyword(print_key, keyword)
2229 28104 : CALL keyword_release(keyword)
2230 :
2231 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2232 : description="Inline runtime config for openPMD output. Note that inline "// &
2233 : "specifications are subject to restrictions imposed by the input "// &
2234 : "file format, making this option useful only for very simple use cases. "// &
2235 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2236 28104 : default_c_val="{}", type_of_var=char_t)
2237 28104 : CALL section_add_keyword(print_key, keyword)
2238 28104 : CALL keyword_release(keyword)
2239 :
2240 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2241 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2242 28104 : type_of_var=char_t)
2243 28104 : CALL section_add_keyword(print_key, keyword)
2244 28104 : CALL keyword_release(keyword)
2245 :
2246 28104 : END SUBROUTINE add_generic_openpmd_arguments
2247 :
2248 : ! **************************************************************************************************
2249 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2250 : !> \param print_key ...
2251 : ! **************************************************************************************************
2252 18736 : SUBROUTINE create_mo_section( &
2253 : print_key, section_name, description, stride_default, stride_usage, &
2254 : print_level, do_write_keyname)
2255 :
2256 : TYPE(section_type), POINTER :: print_key
2257 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2258 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2259 : INTEGER, INTENT(IN) :: print_level
2260 :
2261 : TYPE(keyword_type), POINTER :: keyword
2262 :
2263 18736 : NULLIFY (keyword)
2264 :
2265 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2266 : description="Controls the printing of the molecular orbitals (MOs) as " &
2267 : //TRIM(ADJUSTL(description))// &
2268 : " files."// &
2269 : " It can be used during a Real Time calculation to print the MOs."// &
2270 : " In this case, the density corresponding to the time dependent MO is printed"// &
2271 : " instead of the wave-function.", &
2272 18736 : print_level=print_level, filename="")
2273 :
2274 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2275 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2276 : "(larger values result in smaller "// &
2277 : TRIM(ADJUSTL(description))// &
2278 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2279 : " 1 number valid for all components.", &
2280 18736 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2281 18736 : CALL section_add_keyword(print_key, keyword)
2282 18736 : CALL keyword_release(keyword)
2283 :
2284 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2285 : description="If the MO " &
2286 : //TRIM(ADJUSTL(description)) &
2287 : //" file should be written. If false, the eigenvalues are still computed."// &
2288 : " Can also be useful in combination with STM calculations", &
2289 18736 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2290 18736 : CALL section_add_keyword(print_key, keyword)
2291 18736 : CALL keyword_release(keyword)
2292 :
2293 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2294 : description="If the printkey is activated controls the number of lumos"// &
2295 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2296 18736 : default_i_val=0)
2297 18736 : CALL section_add_keyword(print_key, keyword)
2298 18736 : CALL keyword_release(keyword)
2299 :
2300 : CALL keyword_create( &
2301 : keyword, __LOCATION__, name="nhomo", &
2302 : description="If the printkey is activated controls the number of homos that dumped as "// &
2303 : TRIM(ADJUSTL(description))// &
2304 : " (-1=all),"// &
2305 : " eigenvalues are always all dumped", &
2306 18736 : default_i_val=1)
2307 18736 : CALL section_add_keyword(print_key, keyword)
2308 18736 : CALL keyword_release(keyword)
2309 :
2310 : CALL keyword_create( &
2311 : keyword, __LOCATION__, name="homo_list", &
2312 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2313 : " eigenvalues are always all dumped. It overrides nhomo.", &
2314 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2315 18736 : n_var=-1, repeats=.TRUE.)
2316 18736 : CALL section_add_keyword(print_key, keyword)
2317 18736 : CALL keyword_release(keyword)
2318 :
2319 18736 : END SUBROUTINE create_mo_section
2320 :
2321 18736 : SUBROUTINE create_e_density_section( &
2322 : print_key, section_name, description, stride_default, &
2323 : stride_usage, print_level)
2324 :
2325 : TYPE(section_type), POINTER :: print_key
2326 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2327 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2328 : INTEGER, INTENT(IN) :: print_level
2329 :
2330 : TYPE(keyword_type), POINTER :: keyword
2331 :
2332 18736 : NULLIFY (keyword)
2333 :
2334 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2335 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2336 : "the electronic density and, for LSD calculations, the spin density.", &
2337 18736 : print_level=print_level, filename="")
2338 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2339 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2340 : "(larger values result in smaller "// &
2341 : TRIM(ADJUSTL(description))// &
2342 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2343 : " 1 number valid for all components.", &
2344 18736 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2345 18736 : CALL section_add_keyword(print_key, keyword)
2346 18736 : CALL keyword_release(keyword)
2347 :
2348 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2349 : description="Which parts of the density to include. In GAPW the electronic density "// &
2350 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2351 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2352 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2353 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2354 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2355 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2356 : "only contain the valence electron density.", &
2357 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2358 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2359 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2360 : "Print (hard+soft) density. Only has an effect "// &
2361 : "if PAW atoms are present. NOTE: The total "// &
2362 : "in real space might exhibit unphysical features "// &
2363 : "like spikes due to the finite and thus "// &
2364 : "truncated g vector", &
2365 : "Print only the soft density"), &
2366 : enum_i_vals=[e_dens_total_hard_approx, &
2367 : e_dens_total_density, &
2368 : e_dens_soft_density], &
2369 18736 : default_i_val=e_dens_total_hard_approx)
2370 18736 : CALL section_add_keyword(print_key, keyword)
2371 18736 : CALL keyword_release(keyword)
2372 :
2373 18736 : END SUBROUTINE create_e_density_section
2374 :
2375 : ! **************************************************************************************************
2376 : !> \brief Helper to create ELF print sections (cube or openPMD)
2377 : !> \param print_key section handle (output)
2378 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2379 : !> \param description Either "cube" or "openPMD", for the descriptions.
2380 : !> \param stride_default default stride values
2381 : !> \param stride_usage usage string for stride
2382 : !> \param print_level print level
2383 : !> \param filename output filename (empty string for default)
2384 18736 : SUBROUTINE create_elf_print_section( &
2385 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2386 :
2387 : TYPE(section_type), POINTER :: print_key
2388 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2389 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2390 : INTEGER, INTENT(IN) :: print_level
2391 : TYPE(keyword_type), POINTER :: keyword
2392 :
2393 18736 : NULLIFY (keyword)
2394 :
2395 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2396 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2397 : " files with the electron localization function (ELF). "// &
2398 : "Note that the value of ELF is defined between 0 and 1: "// &
2399 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2400 18736 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2401 :
2402 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2403 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2404 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2405 18736 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2406 18736 : CALL section_add_keyword(print_key, keyword)
2407 18736 : CALL keyword_release(keyword)
2408 :
2409 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2410 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2411 18736 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2412 18736 : CALL section_add_keyword(print_key, keyword)
2413 18736 : CALL keyword_release(keyword)
2414 18736 : END SUBROUTINE create_elf_print_section
2415 :
2416 : ! **************************************************************************************************
2417 : !> \brief ...
2418 : !> \param print_key ...
2419 : ! **************************************************************************************************
2420 9368 : SUBROUTINE create_dos_section(print_key)
2421 :
2422 : TYPE(section_type), POINTER :: print_key
2423 :
2424 : TYPE(keyword_type), POINTER :: keyword
2425 :
2426 9368 : NULLIFY (keyword)
2427 :
2428 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2429 : description="Print Density of States (DOS) (only available states from SCF)", &
2430 9368 : print_level=debug_print_level, common_iter_levels=1, filename="")
2431 :
2432 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2433 : description="Append the DOS obtained at different iterations to the output file. "// &
2434 : "By default the file is overwritten", &
2435 : usage="APPEND", default_l_val=.FALSE., &
2436 9368 : lone_keyword_l_val=.TRUE.)
2437 9368 : CALL section_add_keyword(print_key, keyword)
2438 9368 : CALL keyword_release(keyword)
2439 :
2440 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2441 : description="Histogramm energy spacing.", &
2442 9368 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2443 9368 : CALL section_add_keyword(print_key, keyword)
2444 9368 : CALL keyword_release(keyword)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2447 : description="Specify the number of digits used to print density and occupation", &
2448 9368 : default_i_val=4)
2449 9368 : CALL section_add_keyword(print_key, keyword)
2450 9368 : CALL keyword_release(keyword)
2451 :
2452 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2453 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2454 : "Works only for a k-point calculation", &
2455 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2456 9368 : n_var=3, type_of_var=integer_t)
2457 9368 : CALL section_add_keyword(print_key, keyword)
2458 9368 : CALL keyword_release(keyword)
2459 :
2460 9368 : END SUBROUTINE create_dos_section
2461 :
2462 : ! **************************************************************************************************
2463 : !> \brief ...
2464 : !> \param print_key ...
2465 : ! **************************************************************************************************
2466 37456 : SUBROUTINE create_pdos_section(print_key)
2467 :
2468 : TYPE(section_type), POINTER :: print_key
2469 :
2470 : TYPE(keyword_type), POINTER :: keyword
2471 : TYPE(section_type), POINTER :: subsection
2472 :
2473 37456 : NULLIFY (subsection)
2474 37456 : NULLIFY (keyword)
2475 :
2476 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2477 : description="Print out the DOS projected per kind and angular momentum ", &
2478 37456 : print_level=debug_print_level, common_iter_levels=1, filename="")
2479 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2480 : description="Print out PDOS distinguishing all angular momentum components.", &
2481 : usage="COMPONENTS", default_l_val=.FALSE., &
2482 37456 : lone_keyword_l_val=.TRUE.)
2483 37456 : CALL section_add_keyword(print_key, keyword)
2484 37456 : CALL keyword_release(keyword)
2485 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2486 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2487 : "By default the file is overwritten", &
2488 : usage="APPEND", default_l_val=.FALSE., &
2489 37456 : lone_keyword_l_val=.TRUE.)
2490 37456 : CALL section_add_keyword(print_key, keyword)
2491 37456 : CALL keyword_release(keyword)
2492 : CALL keyword_create( &
2493 : keyword, __LOCATION__, name="NLUMO", &
2494 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2495 : "CAUTION: Setting this value to be higher than the "// &
2496 : "number of states present may cause a Cholesky error."//newline// &
2497 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2498 37456 : usage="NLUMO integer", default_i_val=0)
2499 37456 : CALL section_add_keyword(print_key, keyword)
2500 37456 : CALL keyword_release(keyword)
2501 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2502 : variants=["OUT_EACH_MO"], &
2503 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2504 74912 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2505 37456 : CALL section_add_keyword(print_key, keyword)
2506 37456 : CALL keyword_release(keyword)
2507 :
2508 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2509 : description="Controls the printing of local PDOS, projected on subsets"// &
2510 : " of atoms given through lists", &
2511 37456 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2512 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2513 : description="Print out PDOS distinguishing all angular momentum components.", &
2514 : usage="COMPONENTS", default_l_val=.FALSE., &
2515 37456 : lone_keyword_l_val=.TRUE.)
2516 37456 : CALL section_add_keyword(subsection, keyword)
2517 37456 : CALL keyword_release(keyword)
2518 :
2519 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2520 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2521 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2522 37456 : n_var=-1, repeats=.TRUE.)
2523 37456 : CALL section_add_keyword(subsection, keyword)
2524 37456 : CALL keyword_release(keyword)
2525 :
2526 37456 : CALL section_add_subsection(print_key, subsection)
2527 37456 : CALL section_release(subsection)
2528 :
2529 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2530 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2531 : " the volume is defined in terms of position with respect to atoms in the lists", &
2532 37456 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2533 :
2534 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2535 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2536 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2537 37456 : n_var=-1, repeats=.TRUE.)
2538 37456 : CALL section_add_keyword(subsection, keyword)
2539 37456 : CALL keyword_release(keyword)
2540 :
2541 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2542 : description="range of positions in Cartesian direction x: all grid points within "// &
2543 : "this range from at least one atom of the list are considered", &
2544 37456 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2545 37456 : CALL section_add_keyword(subsection, keyword)
2546 37456 : CALL keyword_release(keyword)
2547 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2548 : description="range of positions in Cartesian direction y: all grid points within "// &
2549 : "this range from at least one atom of the list are considered", &
2550 37456 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2551 37456 : CALL section_add_keyword(subsection, keyword)
2552 37456 : CALL keyword_release(keyword)
2553 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2554 : description="range of positions in Cartesian direction z: all grid points within "// &
2555 : "this range from at least one atom of the list are considered", &
2556 37456 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2557 37456 : CALL section_add_keyword(subsection, keyword)
2558 37456 : CALL keyword_release(keyword)
2559 :
2560 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2561 : description="Only project states with the energy values in the given interval. "// &
2562 : "Default is all states.", &
2563 37456 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2564 37456 : CALL section_add_keyword(subsection, keyword)
2565 37456 : CALL keyword_release(keyword)
2566 :
2567 37456 : CALL section_add_subsection(print_key, subsection)
2568 37456 : CALL section_release(subsection)
2569 :
2570 37456 : END SUBROUTINE create_pdos_section
2571 :
2572 : ! **************************************************************************************************
2573 : !> \brief ...
2574 : !> \param print_key ...
2575 : ! **************************************************************************************************
2576 9368 : SUBROUTINE create_wannier_section(print_key)
2577 :
2578 : TYPE(section_type), POINTER :: print_key
2579 :
2580 : TYPE(keyword_type), POINTER :: keyword
2581 :
2582 9368 : NULLIFY (keyword)
2583 :
2584 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2585 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2586 9368 : print_level=debug_print_level, common_iter_levels=1, filename="")
2587 :
2588 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2589 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2590 : usage="SEED_NAME filename", default_c_val="wannier90", &
2591 9368 : n_var=1, type_of_var=char_t)
2592 9368 : CALL section_add_keyword(print_key, keyword)
2593 9368 : CALL keyword_release(keyword)
2594 :
2595 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2596 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2597 9368 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2598 9368 : CALL section_add_keyword(print_key, keyword)
2599 9368 : CALL keyword_release(keyword)
2600 :
2601 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2602 : variants=["ADDED_BANDS"], &
2603 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2604 18736 : default_i_val=0)
2605 9368 : CALL section_add_keyword(print_key, keyword)
2606 9368 : CALL keyword_release(keyword)
2607 :
2608 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2609 : description="List of Bands excluded in the Wannier calculation.", &
2610 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2611 9368 : type_of_var=integer_t)
2612 9368 : CALL section_add_keyword(print_key, keyword)
2613 9368 : CALL keyword_release(keyword)
2614 :
2615 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2616 : description="Number of Wannier functions to be calculated. ", &
2617 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2618 9368 : repeats=.TRUE., type_of_var=integer_t)
2619 9368 : CALL section_add_keyword(print_key, keyword)
2620 9368 : CALL keyword_release(keyword)
2621 :
2622 9368 : END SUBROUTINE create_wannier_section
2623 :
2624 : ! **************************************************************************************************
2625 : !> \brief ...
2626 : !> \param print_key ...
2627 : ! **************************************************************************************************
2628 9368 : SUBROUTINE create_stm_section(print_key)
2629 : TYPE(section_type), POINTER :: print_key
2630 :
2631 : TYPE(keyword_type), POINTER :: keyword
2632 :
2633 9368 : NULLIFY (keyword)
2634 :
2635 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2636 : description="Controls the printing of cubes for the generation of STM images.", &
2637 9368 : print_level=debug_print_level, filename="")
2638 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2639 : description="The stride (X,Y,Z) used to write the cube file "// &
2640 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2641 : " 1 number valid for all components.", &
2642 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2643 9368 : CALL section_add_keyword(print_key, keyword)
2644 9368 : CALL keyword_release(keyword)
2645 :
2646 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2647 : description="If the printkey is activated controls the number of additional lumos"// &
2648 : " that are computed to be able to reproduce STM images obtained"// &
2649 : " from positive bias (imaging unoccupied states)", &
2650 9368 : default_i_val=0)
2651 9368 : CALL section_add_keyword(print_key, keyword)
2652 9368 : CALL keyword_release(keyword)
2653 :
2654 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2655 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2656 : "Orbital densities are summed according to the bias energy. "// &
2657 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2658 : "While positive values sum states in the range [EF,EF+bias[. "// &
2659 : "If positive biases are used, sufficiently many unoccupied stated "// &
2660 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2661 9368 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2662 9368 : CALL section_add_keyword(print_key, keyword)
2663 9368 : CALL keyword_release(keyword)
2664 :
2665 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2666 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2667 : repeats=.TRUE., &
2668 : default_i_val=orb_s, &
2669 : usage="TH_TORB s dz2", &
2670 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2671 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2672 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2673 9368 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2674 9368 : CALL section_add_keyword(print_key, keyword)
2675 9368 : CALL keyword_release(keyword)
2676 :
2677 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2678 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2679 : " with STS experiments, where specific energy ranges are addressed, here"// &
2680 : " one can set a different reference energy."// &
2681 : " The energy range is anyway controlled by the BIAS", &
2682 9368 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2683 9368 : CALL section_add_keyword(print_key, keyword)
2684 9368 : CALL keyword_release(keyword)
2685 :
2686 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2687 : description="append the cube files when they already exist", &
2688 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2689 9368 : CALL section_add_keyword(print_key, keyword)
2690 9368 : CALL keyword_release(keyword)
2691 :
2692 9368 : END SUBROUTINE create_stm_section
2693 :
2694 : ! **************************************************************************************************
2695 : !> \brief ...
2696 : !> \param section ...
2697 : ! **************************************************************************************************
2698 9368 : SUBROUTINE create_wfn_mix_section(section)
2699 :
2700 : TYPE(section_type), POINTER :: section
2701 :
2702 : TYPE(keyword_type), POINTER :: keyword
2703 : TYPE(section_type), POINTER :: subsection
2704 :
2705 9368 : NULLIFY (subsection)
2706 9368 : NULLIFY (keyword)
2707 :
2708 9368 : CPASSERT(.NOT. ASSOCIATED(section))
2709 :
2710 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2711 : description="A section that allows manipulation of the MO coeffs, "// &
2712 : "e.g. for changing a ground state into an excited state. "// &
2713 : "Starting from a copy of the original MOs, changes can be made "// &
2714 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2715 : "This method is called after an SCF optimization or before an RTP run if "// &
2716 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2717 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2718 : "INITIAL_WFN=RESTART_WFN.", &
2719 9368 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2720 :
2721 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2722 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2723 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2724 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2725 : "keyword is not used.", &
2726 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2727 9368 : CALL section_add_keyword(section, keyword)
2728 9368 : CALL keyword_release(keyword)
2729 :
2730 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2731 : description="Update a result MO with with a linear combination of original MOs."// &
2732 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2733 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2734 9368 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2735 :
2736 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2737 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2738 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2739 9368 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2740 9368 : CALL section_add_keyword(subsection, keyword)
2741 9368 : CALL keyword_release(keyword)
2742 :
2743 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2744 : description="Specifies the MO according to "// &
2745 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2746 : "of MARK_STATES in MOLECULAR_STATES", &
2747 9368 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2748 9368 : CALL section_add_keyword(subsection, keyword)
2749 9368 : CALL keyword_release(keyword)
2750 :
2751 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2752 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2753 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2754 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2755 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2756 9368 : CALL section_add_keyword(subsection, keyword)
2757 9368 : CALL keyword_release(keyword)
2758 :
2759 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2760 : description="Spin of the MO (y) to be modified.", &
2761 : enum_c_vals=s2a("Alpha", "Beta"), &
2762 : enum_i_vals=[1, 2], & ! direct index in array
2763 : default_i_val=1, &
2764 9368 : enum_desc=s2a("Majority spin", "Minority spin"))
2765 9368 : CALL section_add_keyword(subsection, keyword)
2766 9368 : CALL keyword_release(keyword)
2767 :
2768 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2769 : description="Scaling factor of the result variable (a).", &
2770 9368 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2771 9368 : CALL section_add_keyword(subsection, keyword)
2772 9368 : CALL keyword_release(keyword)
2773 :
2774 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2775 : description="Index of the original MO (x). "// &
2776 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2777 : "the highest MO and to 3 for the highest MO-2. "// &
2778 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2779 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2780 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2781 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2782 : "Do not set to zero or negative values.", &
2783 9368 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2784 9368 : CALL section_add_keyword(subsection, keyword)
2785 9368 : CALL keyword_release(keyword)
2786 :
2787 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2788 : description="Specifies the MO according to "// &
2789 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2790 : "of MARK_STATES in MOLECULAR_STATES", &
2791 9368 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2792 9368 : CALL section_add_keyword(subsection, keyword)
2793 9368 : CALL keyword_release(keyword)
2794 :
2795 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2796 : description="Spin of the MO (x) to be modified.", &
2797 : enum_c_vals=s2a("Alpha", "Beta"), &
2798 : enum_i_vals=[1, 2], & ! direct index in array
2799 : default_i_val=1, &
2800 9368 : enum_desc=s2a("Majority spin", "Minority spin"))
2801 9368 : CALL section_add_keyword(subsection, keyword)
2802 9368 : CALL keyword_release(keyword)
2803 :
2804 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2805 : description="Scaling factor of the original variable (b).", &
2806 9368 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2807 9368 : CALL section_add_keyword(subsection, keyword)
2808 9368 : CALL keyword_release(keyword)
2809 :
2810 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2811 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2812 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2813 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2814 : usage="ORIG_TYPE OCCUPIED", &
2815 : default_i_val=wfn_mix_orig_occ, &
2816 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2817 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2818 : "The original MO is taken from the result of additional MOs calculated a "// &
2819 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2820 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2821 : "ORIG_EXT_FILE_NAME to define its name."), &
2822 9368 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2823 9368 : CALL section_add_keyword(subsection, keyword)
2824 9368 : CALL keyword_release(keyword)
2825 :
2826 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2827 : description="Name of the wavefunction file to read the original MO from. "// &
2828 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2829 : "If no file is specified, the run will crash. "// &
2830 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2831 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2832 : "from the SCF cycle.", &
2833 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2834 9368 : default_lc_val="EMPTY")
2835 9368 : CALL section_add_keyword(subsection, keyword)
2836 9368 : CALL keyword_release(keyword)
2837 :
2838 9368 : CALL section_add_subsection(section, subsection)
2839 9368 : CALL section_release(subsection)
2840 :
2841 9368 : END SUBROUTINE create_wfn_mix_section
2842 :
2843 : ! **************************************************************************************************
2844 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2845 : !> \param section the section to be created
2846 : !> \par History
2847 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2848 : !> \author Mohammad Hossein Bani-Hashemian
2849 : ! **************************************************************************************************
2850 9368 : SUBROUTINE create_implicit_psolver_section(section)
2851 : TYPE(section_type), POINTER :: section
2852 :
2853 : TYPE(keyword_type), POINTER :: keyword
2854 : TYPE(section_type), POINTER :: print_key
2855 :
2856 9368 : CPASSERT(.NOT. ASSOCIATED(section))
2857 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2858 : description="Controls printing of cube files for data from the implicit "// &
2859 : "(generalized) Poisson solver.", &
2860 : citations=[BaniHashemian2016], &
2861 18736 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2862 :
2863 9368 : NULLIFY (keyword, print_key)
2864 :
2865 : ! dielectric constant function
2866 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2867 : description="Controls the printing of a cube file with dielectric constant from "// &
2868 : "the implicit (generalized) Poisson solver.", &
2869 9368 : print_level=high_print_level, filename="")
2870 :
2871 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2872 : description="The stride (X,Y,Z) used to write the cube file "// &
2873 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2874 : " 1 number valid for all components.", &
2875 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2876 9368 : CALL section_add_keyword(print_key, keyword)
2877 9368 : CALL keyword_release(keyword)
2878 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2879 : description="append the cube files when they already exist", &
2880 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2881 9368 : CALL section_add_keyword(print_key, keyword)
2882 9368 : CALL keyword_release(keyword)
2883 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2884 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2885 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2886 9368 : CALL section_add_keyword(print_key, keyword)
2887 9368 : CALL keyword_release(keyword)
2888 :
2889 9368 : CALL section_add_subsection(section, print_key)
2890 9368 : CALL section_release(print_key)
2891 :
2892 : ! dirichlet type constraints
2893 : CALL cp_print_key_section_create( &
2894 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2895 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2896 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2897 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2898 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2899 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2900 : " switched off.", &
2901 9368 : print_level=high_print_level, filename="")
2902 :
2903 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2904 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2905 : "generates cube files as many as the total number of tiles.", &
2906 : usage="TILE_CUBES <logical>", &
2907 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2908 9368 : CALL section_add_keyword(print_key, keyword)
2909 9368 : CALL keyword_release(keyword)
2910 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2911 : description="The stride (X,Y,Z) used to write the cube file "// &
2912 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2913 : " 1 number valid for all components.", &
2914 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2915 9368 : CALL section_add_keyword(print_key, keyword)
2916 9368 : CALL keyword_release(keyword)
2917 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2918 : description="append the cube files when they already exist", &
2919 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2920 9368 : CALL section_add_keyword(print_key, keyword)
2921 9368 : CALL keyword_release(keyword)
2922 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2923 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2924 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2925 9368 : CALL section_add_keyword(print_key, keyword)
2926 9368 : CALL keyword_release(keyword)
2927 :
2928 9368 : CALL section_add_subsection(section, print_key)
2929 9368 : CALL section_release(print_key)
2930 :
2931 : ! charge introduced by Lagrange multipliers
2932 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2933 : description="Controls the printing of cube files with penalty charges induced to "// &
2934 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2935 9368 : print_level=high_print_level, filename="")
2936 :
2937 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2938 : description="The stride (X,Y,Z) used to write the cube file "// &
2939 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2940 : " 1 number valid for all components.", &
2941 9368 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2942 9368 : CALL section_add_keyword(print_key, keyword)
2943 9368 : CALL keyword_release(keyword)
2944 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2945 : description="append the cube files when they already exist", &
2946 9368 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2947 9368 : CALL section_add_keyword(print_key, keyword)
2948 9368 : CALL keyword_release(keyword)
2949 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
2950 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2951 9368 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2952 9368 : CALL section_add_keyword(print_key, keyword)
2953 9368 : CALL keyword_release(keyword)
2954 :
2955 9368 : CALL section_add_subsection(section, print_key)
2956 9368 : CALL section_release(print_key)
2957 :
2958 9368 : END SUBROUTINE create_implicit_psolver_section
2959 :
2960 : ! **************************************************************************************************
2961 : !> \brief creates the interpolation section for the periodic QM/MM
2962 : !> \param section ...
2963 : !> \author tlaino
2964 : ! **************************************************************************************************
2965 9368 : SUBROUTINE create_gspace_interp_section(section)
2966 : TYPE(section_type), POINTER :: section
2967 :
2968 : TYPE(keyword_type), POINTER :: keyword
2969 : TYPE(section_type), POINTER :: print_key
2970 :
2971 9368 : CPASSERT(.NOT. ASSOCIATED(section))
2972 : CALL section_create(section, __LOCATION__, name="interpolator", &
2973 : description="controls the interpolation for the G-space term", &
2974 9368 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2975 :
2976 9368 : NULLIFY (keyword, print_key)
2977 :
2978 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2979 : description="the approximate inverse to use to get the starting point"// &
2980 : " for the linear solver of the spline3 methods", &
2981 : usage="aint_precond copy", &
2982 : default_i_val=precond_spl3_aint, &
2983 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2984 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2985 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2986 9368 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2987 9368 : CALL section_add_keyword(section, keyword)
2988 9368 : CALL keyword_release(keyword)
2989 :
2990 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2991 : description="The preconditioner used"// &
2992 : " for the linear solver of the spline3 methods", &
2993 : usage="precond copy", &
2994 : default_i_val=precond_spl3_3, &
2995 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2996 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2997 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2998 9368 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2999 9368 : CALL section_add_keyword(section, keyword)
3000 9368 : CALL keyword_release(keyword)
3001 :
3002 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3003 : description="accuracy on the solution for spline3 the interpolators", &
3004 9368 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3005 9368 : CALL section_add_keyword(section, keyword)
3006 9368 : CALL keyword_release(keyword)
3007 :
3008 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3009 : description="accuracy on the residual for spline3 the interpolators", &
3010 9368 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3011 9368 : CALL section_add_keyword(section, keyword)
3012 9368 : CALL keyword_release(keyword)
3013 :
3014 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3015 : variants=['maxiter'], &
3016 : description="the maximum number of iterations", &
3017 18736 : usage="max_iter 200", default_i_val=100)
3018 9368 : CALL section_add_keyword(section, keyword)
3019 9368 : CALL keyword_release(keyword)
3020 :
3021 9368 : NULLIFY (print_key)
3022 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3023 : description="if convergence information about the linear solver"// &
3024 : " of the spline methods should be printed", &
3025 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3026 : each_iter_values=[10], filename="__STD_OUT__", &
3027 9368 : add_last=add_last_numeric)
3028 9368 : CALL section_add_subsection(section, print_key)
3029 9368 : CALL section_release(print_key)
3030 :
3031 9368 : END SUBROUTINE create_gspace_interp_section
3032 :
3033 : END MODULE input_cp2k_print_dft
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