Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_frozen_method_nr, &
103 : wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE kpoint_mo_dump, ONLY: mokp_overlap_gto, mokp_overlap_matrix
154 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
155 : do_pw_grid_blocked_free, &
156 : do_pw_grid_blocked_true
157 : USE pw_spline_utils, ONLY: no_precond, &
158 : precond_spl3_1, &
159 : precond_spl3_2, &
160 : precond_spl3_3, &
161 : precond_spl3_aint, &
162 : precond_spl3_aint2
163 : USE qs_density_mixing_types, ONLY: create_mixing_section
164 : USE qs_fb_input, ONLY: create_filtermatrix_section
165 : USE qs_mom_types, ONLY: create_mom_section
166 : USE string_utilities, ONLY: newline, &
167 : s2a
168 :
169 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
170 :
171 : #include "./base/base_uses.f90"
172 :
173 : IMPLICIT NONE
174 : PRIVATE
175 :
176 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
177 :
178 : PUBLIC :: create_print_dft_section, create_pdos_section
179 :
180 : CONTAINS
181 :
182 : ! **************************************************************************************************
183 : !> \brief Create the print dft section
184 : !> \param section the section to create
185 : !> \author teo
186 : ! **************************************************************************************************
187 9839 : SUBROUTINE create_print_dft_section(section)
188 : TYPE(section_type), POINTER :: section
189 :
190 : TYPE(keyword_type), POINTER :: keyword
191 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
192 :
193 9839 : CPASSERT(.NOT. ASSOCIATED(section))
194 : CALL section_create(section, __LOCATION__, name="PRINT", &
195 : description="Section of possible print options in DFT code.", &
196 9839 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
197 :
198 9839 : NULLIFY (print_key, keyword, subsection)
199 :
200 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
201 : description="Controls the printing of the banner of the MM program", &
202 9839 : print_level=silent_print_level, filename="__STD_OUT__")
203 9839 : CALL section_add_subsection(section, print_key)
204 9839 : CALL section_release(print_key)
205 :
206 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
207 : description="Controls the printing of a file with all basis sets used.", &
208 9839 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
209 9839 : CALL section_add_subsection(section, print_key)
210 9839 : CALL section_release(print_key)
211 :
212 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
213 : description="Controls the printing of the kinetic energy", &
214 9839 : print_level=high_print_level, filename="__STD_OUT__")
215 9839 : CALL section_add_subsection(section, print_key)
216 9839 : CALL section_release(print_key)
217 :
218 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
219 : description="Print all derivatives after the DFT calculation", &
220 9839 : print_level=high_print_level, filename="__STD_OUT__")
221 : CALL keyword_create(keyword, __LOCATION__, &
222 : name="ndigits", &
223 : description="Specify the number of digits used to print derivatives", &
224 9839 : default_i_val=6)
225 9839 : CALL section_add_keyword(print_key, keyword)
226 9839 : CALL keyword_release(keyword)
227 :
228 9839 : CALL section_add_subsection(section, print_key)
229 9839 : CALL section_release(print_key)
230 :
231 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
232 : description="Controls the printing of the neighbor lists", &
233 9839 : print_level=debug_print_level, filename="", unit_str="angstrom")
234 : CALL keyword_create(keyword, __LOCATION__, &
235 : name="sab_orb", &
236 : description="Activates the printing of the orbital "// &
237 : "orbital neighbor lists, "// &
238 : "i.e. the overlap neighbor lists", &
239 : default_l_val=.FALSE., &
240 9839 : lone_keyword_l_val=.TRUE.)
241 9839 : CALL section_add_keyword(print_key, keyword)
242 9839 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="sab_aux_fit", &
246 : description="Activates the printing of the orbital "// &
247 : "orbital neighbor lists wavefunction fitting basis, "// &
248 : "i.e. the overlap neighbor lists", &
249 : default_l_val=.FALSE., &
250 9839 : lone_keyword_l_val=.TRUE.)
251 9839 : CALL section_add_keyword(print_key, keyword)
252 9839 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, &
255 : name="sab_aux_fit_vs_orb", &
256 : description="Activates the printing of the orbital "// &
257 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
258 : "and the orbital basis, i.e. the overlap neighbor lists", &
259 : default_l_val=.FALSE., &
260 9839 : lone_keyword_l_val=.TRUE.)
261 9839 : CALL section_add_keyword(print_key, keyword)
262 9839 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, &
265 : name="sab_scp", &
266 : description="Activates the printing of the vdW SCP "// &
267 : "neighbor lists ", &
268 : default_l_val=.FALSE., &
269 9839 : lone_keyword_l_val=.TRUE.)
270 9839 : CALL section_add_keyword(print_key, keyword)
271 9839 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, &
274 : name="sab_vdw", &
275 : description="Activates the printing of the vdW "// &
276 : "neighbor lists (from DFT, DFTB, SE), "// &
277 : "i.e. the dispersion neighbor lists", &
278 : default_l_val=.FALSE., &
279 9839 : lone_keyword_l_val=.TRUE.)
280 9839 : CALL section_add_keyword(print_key, keyword)
281 9839 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, &
284 : name="sab_cn", &
285 : description="Activates the printing of the "// &
286 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
287 : default_l_val=.FALSE., &
288 9839 : lone_keyword_l_val=.TRUE.)
289 9839 : CALL section_add_keyword(print_key, keyword)
290 9839 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, &
293 : name="sac_ae", &
294 : description="Activates the printing of the orbital "// &
295 : "nuclear attraction neighbor lists (erfc potential)", &
296 : default_l_val=.FALSE., &
297 9839 : lone_keyword_l_val=.TRUE.)
298 9839 : CALL section_add_keyword(print_key, keyword)
299 9839 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, &
302 : name="sac_ppl", &
303 : description="Activates the printing of the orbital "// &
304 : "GTH-PPL neighbor lists (local part of the "// &
305 : "Goedecker-Teter-Hutter pseudo potentials)", &
306 : default_l_val=.FALSE., &
307 9839 : lone_keyword_l_val=.TRUE.)
308 9839 : CALL section_add_keyword(print_key, keyword)
309 9839 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, &
312 : name="sap_ppnl", &
313 : description="Activates the printing of the orbital "// &
314 : "GTH-PPNL neighbor lists (non-local part of the "// &
315 : "Goedecker-Teter-Hutter pseudo potentials)", &
316 : default_l_val=.FALSE., &
317 9839 : lone_keyword_l_val=.TRUE.)
318 9839 : CALL section_add_keyword(print_key, keyword)
319 9839 : CALL keyword_release(keyword)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, &
322 : name="sap_oce", &
323 : description="Activates the printing of the orbital "// &
324 : "PAW-projector neighbor lists (only GAPW)", &
325 : default_l_val=.FALSE., &
326 9839 : lone_keyword_l_val=.TRUE.)
327 9839 : CALL section_add_keyword(print_key, keyword)
328 9839 : CALL keyword_release(keyword)
329 :
330 : CALL keyword_create(keyword, __LOCATION__, &
331 : name="sab_se", &
332 : description="Activates the printing of the two-center "// &
333 : "neighbor lists for Coulomb type interactions in NDDO ", &
334 : default_l_val=.FALSE., &
335 9839 : lone_keyword_l_val=.TRUE.)
336 9839 : CALL section_add_keyword(print_key, keyword)
337 9839 : CALL keyword_release(keyword)
338 :
339 : CALL keyword_create(keyword, __LOCATION__, &
340 : name="sab_lrc", &
341 : description="Activates the printing of the long-range SE correction "// &
342 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
343 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
344 9839 : CALL section_add_keyword(print_key, keyword)
345 9839 : CALL keyword_release(keyword)
346 :
347 : CALL keyword_create(keyword, __LOCATION__, &
348 : name="sab_tbe", &
349 : description="Activates the printing of the DFTB Ewald "// &
350 : "neighbor lists ", &
351 : default_l_val=.FALSE., &
352 9839 : lone_keyword_l_val=.TRUE.)
353 9839 : CALL section_add_keyword(print_key, keyword)
354 9839 : CALL keyword_release(keyword)
355 :
356 : CALL keyword_create(keyword, __LOCATION__, &
357 : name="sab_xtbe", &
358 : description="Activates the printing of the xTB sr-Coulomb "// &
359 : "neighbor lists ", &
360 : default_l_val=.FALSE., &
361 9839 : lone_keyword_l_val=.TRUE.)
362 9839 : CALL section_add_keyword(print_key, keyword)
363 9839 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, &
366 : name="sab_core", &
367 : description="Activates the printing of core interaction "// &
368 : "neighbor lists ", &
369 : default_l_val=.FALSE., &
370 9839 : lone_keyword_l_val=.TRUE.)
371 9839 : CALL section_add_keyword(print_key, keyword)
372 9839 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, &
375 : name="sab_xb", &
376 : description="Activates the printing of XB interaction from (xTB) "// &
377 : "neighbor lists ", &
378 : default_l_val=.FALSE., &
379 9839 : lone_keyword_l_val=.TRUE.)
380 9839 : CALL section_add_keyword(print_key, keyword)
381 9839 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, &
384 : name="sab_xtb_nonbond", &
385 : description="Activates the printing of nonbonded interaction from (xTB) "// &
386 : "neighbor lists ", &
387 : default_l_val=.FALSE., &
388 9839 : lone_keyword_l_val=.TRUE.)
389 9839 : CALL section_add_keyword(print_key, keyword)
390 9839 : CALL keyword_release(keyword)
391 :
392 : CALL keyword_create(keyword, __LOCATION__, &
393 : name="soo_list", &
394 : description="Activates the printing of RI orbital-orbital "// &
395 : "neighbor lists ", &
396 : default_l_val=.FALSE., &
397 9839 : lone_keyword_l_val=.TRUE.)
398 9839 : CALL section_add_keyword(print_key, keyword)
399 9839 : CALL keyword_release(keyword)
400 :
401 : CALL keyword_create(keyword, __LOCATION__, &
402 : name="sip_list", &
403 : description="Activates the printing of RI basis-projector interaction "// &
404 : "neighbor lists ", &
405 : default_l_val=.FALSE., &
406 9839 : lone_keyword_l_val=.TRUE.)
407 9839 : CALL section_add_keyword(print_key, keyword)
408 9839 : CALL keyword_release(keyword)
409 :
410 : CALL keyword_create(keyword, __LOCATION__, &
411 : name="sab_cneo", &
412 : description="Activates the printing of the nuclear orbital "// &
413 : "nuclear repulsion neighbor lists (erfc potential)", &
414 : default_l_val=.FALSE., &
415 9839 : lone_keyword_l_val=.TRUE.)
416 9839 : CALL section_add_keyword(print_key, keyword)
417 9839 : CALL keyword_release(keyword)
418 :
419 9839 : CALL section_add_subsection(section, print_key)
420 9839 : CALL section_release(print_key)
421 :
422 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
423 : description="Activates the printing of the subcells used for the "// &
424 : "generation of neighbor lists.", unit_str="angstrom", &
425 9839 : print_level=high_print_level, filename="__STD_OUT__")
426 9839 : CALL section_add_subsection(section, print_key)
427 9839 : CALL section_release(print_key)
428 :
429 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
430 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
431 9839 : print_level=debug_print_level, filename="__STD_OUT__")
432 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
433 : description="Print only the matrix data, not the row and column headers", &
434 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 9839 : CALL section_add_keyword(print_key, keyword)
436 9839 : CALL keyword_release(keyword)
437 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
438 : description="Specify the number of digits used to print the AO matrices", &
439 9839 : default_i_val=6)
440 9839 : CALL section_add_keyword(print_key, keyword)
441 9839 : CALL keyword_release(keyword)
442 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
443 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
444 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 9839 : CALL section_add_keyword(print_key, keyword)
446 9839 : CALL keyword_release(keyword)
447 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
448 : description="If the printkey is activated controls the printing of the density (P) matrix", &
449 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
450 9839 : CALL section_add_keyword(print_key, keyword)
451 9839 : CALL keyword_release(keyword)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
454 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
455 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9839 : CALL section_add_keyword(print_key, keyword)
457 9839 : CALL keyword_release(keyword)
458 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
459 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
460 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
461 9839 : CALL section_add_keyword(print_key, keyword)
462 9839 : CALL keyword_release(keyword)
463 : CALL keyword_create( &
464 : keyword, __LOCATION__, name="MATRIX_VXC", &
465 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
466 : "Only the GGA part for GPW is printed", &
467 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
468 9839 : CALL section_add_keyword(print_key, keyword)
469 9839 : CALL keyword_release(keyword)
470 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
471 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
472 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 9839 : CALL section_add_keyword(print_key, keyword)
474 9839 : CALL keyword_release(keyword)
475 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
476 : description="If the printkey is activated controls the printing of the overlap matrix", &
477 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 9839 : CALL section_add_keyword(print_key, keyword)
479 9839 : CALL keyword_release(keyword)
480 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
481 : description="Controls the printing of the [H,r] commutator matrix", &
482 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
483 9839 : CALL section_add_keyword(print_key, keyword)
484 9839 : CALL keyword_release(keyword)
485 :
486 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
487 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
488 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
489 9839 : CALL section_add_keyword(print_key, keyword)
490 9839 : CALL keyword_release(keyword)
491 : CALL keyword_create( &
492 : keyword, __LOCATION__, name="PSO", &
493 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
494 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
495 9839 : CALL section_add_keyword(print_key, keyword)
496 9839 : CALL keyword_release(keyword)
497 : CALL keyword_create( &
498 : keyword, __LOCATION__, name="EFG", &
499 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
500 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 9839 : CALL section_add_keyword(print_key, keyword)
502 9839 : CALL keyword_release(keyword)
503 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
504 : description="If the printkey is activated controls the printing of the potential energy matrix", &
505 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
506 9839 : CALL section_add_keyword(print_key, keyword)
507 9839 : CALL keyword_release(keyword)
508 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
509 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
510 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
511 9839 : CALL section_add_keyword(print_key, keyword)
512 9839 : CALL keyword_release(keyword)
513 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
514 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
515 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 9839 : CALL section_add_keyword(print_key, keyword)
517 9839 : CALL keyword_release(keyword)
518 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
519 : description="If the printkey is activated controls the printing of the w matrix", &
520 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
521 9839 : CALL section_add_keyword(print_key, keyword)
522 9839 : CALL keyword_release(keyword)
523 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
524 : description="If the printkey is activated controls the printing of the w matrix", &
525 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
526 9839 : CALL section_add_keyword(print_key, keyword)
527 9839 : CALL keyword_release(keyword)
528 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
529 : description="If the printkey is activated controls the printing "// &
530 : "of derivatives (for the matrixes that support this)", &
531 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
532 9839 : CALL section_add_keyword(print_key, keyword)
533 9839 : CALL keyword_release(keyword)
534 9839 : CALL section_add_subsection(section, print_key)
535 9839 : CALL section_release(print_key)
536 :
537 : CALL cp_print_key_section_create( &
538 : print_key, __LOCATION__, "MO", &
539 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
540 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
541 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
542 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
543 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
544 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
545 9839 : print_level=high_print_level, filename="__STD_OUT__")
546 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
547 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
548 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
549 9839 : CALL section_add_keyword(print_key, keyword)
550 9839 : CALL keyword_release(keyword)
551 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
552 : variants=s2a("EIGENVALUES", "EIGVALS"), &
553 : description="Print the MO energies (eigenvalues).", &
554 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
555 9839 : CALL section_add_keyword(print_key, keyword)
556 9839 : CALL keyword_release(keyword)
557 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
558 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
559 : description="Print the MO coefficients (eigenvectors).", &
560 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
561 9839 : CALL section_add_keyword(print_key, keyword)
562 9839 : CALL keyword_release(keyword)
563 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
564 : variants=s2a("OCCNUMS"), &
565 : description="Print the MO occupation numbers.", &
566 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
567 9839 : CALL section_add_keyword(print_key, keyword)
568 9839 : CALL keyword_release(keyword)
569 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
570 : variants=s2a("OCCNUMSTATS"), &
571 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
572 : " First logical toggles stats printing, first real is the occupied threshold.", &
573 : type_of_var=char_t, n_var=-1, &
574 : default_c_vals=[".FALSE.", "1.0E-6 "], &
575 : lone_keyword_c_vals=[".TRUE."], &
576 39356 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
577 9839 : CALL section_add_keyword(print_key, keyword)
578 9839 : CALL keyword_release(keyword)
579 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
580 : description="Specify the number of digits used to print the MO information.", &
581 9839 : default_i_val=6)
582 9839 : CALL section_add_keyword(print_key, keyword)
583 9839 : CALL keyword_release(keyword)
584 : CALL keyword_create(keyword, __LOCATION__, &
585 : name="MO_INDEX_RANGE", &
586 : variants=s2a("MO_RANGE", "RANGE"), &
587 : description="Print only the requested subset of MOs. The indices of the first and "// &
588 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
589 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
590 : repeats=.FALSE., &
591 : n_var=2, &
592 : type_of_var=integer_t, &
593 : default_i_vals=[0, 0], &
594 9839 : usage="MO_INDEX_RANGE 10 15")
595 9839 : CALL section_add_keyword(print_key, keyword)
596 9839 : CALL keyword_release(keyword)
597 9839 : CALL section_add_subsection(section, print_key)
598 9839 : CALL section_release(print_key)
599 :
600 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
601 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
602 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
603 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
604 : description="Unit for coordinates and cell in the MOLDEN file.", &
605 : usage="UNIT ANGSTROM", &
606 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
607 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
608 : enum_i_vals=[1, 2], &
609 9839 : default_i_val=1)
610 9839 : CALL section_add_keyword(print_key, keyword)
611 9839 : CALL keyword_release(keyword)
612 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
613 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
614 : usage="WRITE_CELL T", &
615 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
616 9839 : CALL section_add_keyword(print_key, keyword)
617 9839 : CALL keyword_release(keyword)
618 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
619 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
620 : usage="WRITE_NVAL T", &
621 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
622 9839 : CALL section_add_keyword(print_key, keyword)
623 9839 : CALL keyword_release(keyword)
624 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
625 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
626 : usage="NDIGITS {int}", &
627 9839 : default_i_val=3)
628 9839 : CALL section_add_keyword(print_key, keyword)
629 9839 : CALL keyword_release(keyword)
630 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
631 : description="Representation of Gaussian-type orbitals", &
632 : default_i_val=gto_spherical, &
633 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
634 : enum_desc=s2a( &
635 : "Cartesian Gaussian orbitals. Use with caution", &
636 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
637 9839 : enum_i_vals=[gto_cartesian, gto_spherical])
638 9839 : CALL section_add_keyword(print_key, keyword)
639 9839 : CALL keyword_release(keyword)
640 : CALL keyword_create(keyword, __LOCATION__, name="OT_NLUMO", &
641 : description="Number of unoccupied orbitals to include in the Molden file. "// &
642 : "Triggers a post-SCF eigensolver to obtain virtual orbital energies and "// &
643 : "coefficients. Only available with OT method, since diagonalization "// &
644 : "can already compute unoccupied orbitals via `ADDED_MOS` during "// &
645 : "SCF and output them to the Molden file after convergence. "// &
646 : "0 means no virtual orbitals, -1 means all available.", &
647 : usage="OT_NLUMO {int}", &
648 9839 : default_i_val=0)
649 9839 : CALL section_add_keyword(print_key, keyword)
650 9839 : CALL keyword_release(keyword)
651 9839 : CALL section_add_subsection(section, print_key)
652 9839 : CALL section_release(print_key)
653 :
654 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_KP", &
655 : description="Write k-point MO information to `.mokp` file. "// &
656 : "The information of cell and k-points is given at first. Then, "// &
657 : "the coefficients of molecular orbitals are always written, "// &
658 : "while users can choose whether to write GTO basis information "// &
659 : "or directly overlap matrices though `OVERLAP_EXPORT_TYPE` keyword.", &
660 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="")
661 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
662 : description="Unit for coordinates and cell in the MOLDEN file.", &
663 : usage="UNIT ANGSTROM", &
664 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
665 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
666 : enum_i_vals=[1, 2], &
667 9839 : default_i_val=1)
668 9839 : CALL section_add_keyword(print_key, keyword)
669 9839 : CALL keyword_release(keyword)
670 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
671 : description="Specifies the number of significant digits retained.", &
672 : usage="NDIGITS {int}", &
673 9839 : default_i_val=9)
674 9839 : CALL section_add_keyword(print_key, keyword)
675 9839 : CALL keyword_release(keyword)
676 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP_EXPORT_TYPE", &
677 : description="How detailed information is provided. "// &
678 : "GTO writes basis set exponents/coefficients (compact, post-processing reconstructs S(k)). "// &
679 : "MATRIX writes S(k) directly (larger file, ready to use).", &
680 : default_i_val=mokp_overlap_gto, &
681 : enum_c_vals=s2a("GTO", "MATRIX"), &
682 : enum_desc=s2a("Write GTO basis set definition (MOLDEN denormalization convention)", &
683 : "Write explicit overlap matrices S(k) for all k-points"), &
684 9839 : enum_i_vals=[mokp_overlap_gto, mokp_overlap_matrix])
685 9839 : CALL section_add_keyword(print_key, keyword)
686 9839 : CALL keyword_release(keyword)
687 9839 : CALL section_add_subsection(section, print_key)
688 9839 : CALL section_release(print_key)
689 :
690 9839 : CALL create_mo_section(print_key, "MO_CUBES", "cube", [2, 2, 2], "STRIDE 1 1 1", high_print_level, "write_cube")
691 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
692 : description="append the cube files when they already exist", &
693 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
694 9839 : CALL section_add_keyword(print_key, keyword)
695 9839 : CALL keyword_release(keyword)
696 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
697 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
698 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
699 9839 : CALL section_add_keyword(print_key, keyword)
700 9839 : CALL keyword_release(keyword)
701 9839 : CALL section_add_subsection(section, print_key)
702 9839 : CALL section_release(print_key)
703 :
704 : CALL create_mo_section( &
705 9839 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
706 9839 : CALL add_generic_openpmd_arguments(print_key)
707 9839 : CALL section_add_subsection(section, print_key)
708 9839 : CALL section_release(print_key)
709 :
710 9839 : CALL create_stm_section(print_key)
711 9839 : CALL section_add_subsection(section, print_key)
712 9839 : CALL section_release(print_key)
713 :
714 9839 : CALL create_wfn_mix_section(subsection)
715 9839 : CALL section_add_subsection(section, subsection)
716 9839 : CALL section_release(subsection)
717 :
718 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
719 : description="Write a TREXIO file to disk.", &
720 9839 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
721 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
722 : description="Body of Filename for the trexio file.", &
723 : usage="FILENAME {name}", default_c_val="TREXIO", &
724 9839 : type_of_var=char_t)
725 9839 : CALL section_add_keyword(subsection, keyword)
726 9839 : CALL keyword_release(keyword)
727 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
728 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
729 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
730 9839 : CALL section_add_keyword(subsection, keyword)
731 9839 : CALL keyword_release(keyword)
732 9839 : CALL section_add_subsection(section, subsection)
733 9839 : CALL section_release(subsection)
734 :
735 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
736 : description="Controls the printing of some gapw related information (debug).", &
737 9839 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
738 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
739 : description="If the printkey is activated controls if information on"// &
740 : " the projectors is printed.", &
741 9839 : print_level=debug_print_level, filename="__STD_OUT__")
742 9839 : CALL section_add_subsection(subsection, print_key)
743 9839 : CALL section_release(print_key)
744 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
745 : description="If the printkey is activated controls if information on rho0 is printed.", &
746 9839 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
747 9839 : CALL section_add_subsection(subsection, print_key)
748 9839 : CALL section_release(print_key)
749 9839 : CALL section_add_subsection(section, subsection)
750 9839 : CALL section_release(subsection)
751 :
752 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
753 : description="Controls the printing of dft control parameters.", &
754 9839 : print_level=medium_print_level, filename="__STD_OUT__")
755 9839 : CALL section_add_subsection(section, print_key)
756 9839 : CALL section_release(print_key)
757 :
758 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
759 : description="Controls the printing of kpoint information.", &
760 9839 : print_level=medium_print_level, filename="__STD_OUT__")
761 9839 : CALL section_add_subsection(section, print_key)
762 9839 : CALL section_release(print_key)
763 :
764 9839 : NULLIFY (subsection)
765 9839 : CALL create_bandstructure_section(subsection)
766 9839 : CALL section_add_subsection(section, subsection)
767 9839 : CALL section_release(subsection)
768 :
769 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
770 : description="Controls the checking and printing of an estimate "// &
771 : "of the overlap matrix condition number", &
772 9839 : print_level=debug_print_level, filename="__STD_OUT__")
773 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
774 : description="Calculate an estimate of the 1-norm condition number", &
775 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
776 9839 : CALL section_add_keyword(print_key, keyword)
777 9839 : CALL keyword_release(keyword)
778 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
779 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
780 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
781 9839 : CALL section_add_keyword(print_key, keyword)
782 9839 : CALL keyword_release(keyword)
783 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
784 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
785 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
786 9839 : CALL section_add_keyword(print_key, keyword)
787 9839 : CALL keyword_release(keyword)
788 9839 : CALL section_add_subsection(section, print_key)
789 9839 : CALL section_release(print_key)
790 :
791 : CALL create_e_density_section( &
792 : print_key, &
793 : "E_DENSITY_OPENPMD", &
794 : "openPMD", &
795 : [1, 1, 1], &
796 : "STRIDE 1 1 1", &
797 9839 : debug_print_level + 1)
798 9839 : CALL add_generic_openpmd_arguments(print_key)
799 9839 : CALL section_add_subsection(section, print_key)
800 9839 : CALL section_release(print_key)
801 :
802 9839 : CALL create_e_density_section(print_key, "E_DENSITY_CUBE", "cube", [2, 2, 2], "STRIDE 2 2 2", high_print_level)
803 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
804 : description="append the cube files when they already exist", &
805 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
806 9839 : CALL section_add_keyword(print_key, keyword)
807 9839 : CALL keyword_release(keyword)
808 :
809 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
810 : description="It activates the print out of exponents and coefficients for the"// &
811 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
812 : " The resulting core dansities are needed to compute the form factors."// &
813 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
814 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
815 : " In this case the keyword SOFT_DENSITY is enabled.", &
816 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
817 9839 : CALL section_add_keyword(print_key, keyword)
818 9839 : CALL keyword_release(keyword)
819 :
820 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
821 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
822 9839 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
823 9839 : CALL section_add_keyword(print_key, keyword)
824 9839 : CALL keyword_release(keyword)
825 :
826 9839 : CALL section_add_subsection(section, print_key)
827 9839 : CALL section_release(print_key)
828 :
829 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
830 : description="Controls printing of cube files with "// &
831 : "the total density (electrons+atomic core). Note that "// &
832 : "the value of the total density is positive where the "// &
833 : "electron density dominates and negative where the core is. "// &
834 : "When GPW is enabled this will simply print the combined density "// &
835 : "of the valence electrons and charge-balanced core. In GAPW the "// &
836 : "electronic density (hard+soft plus a correction term) is printed "// &
837 : "together with the charge-balanced core density to produce a complete "// &
838 : "representation of the total density.", &
839 9839 : print_level=high_print_level, filename="")
840 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
841 : description="The stride (X,Y,Z) used to write the cube file "// &
842 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
843 : " 1 number valid for all components.", &
844 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
845 9839 : CALL section_add_keyword(print_key, keyword)
846 9839 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
849 : description="append the cube files when they already exist", &
850 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
851 9839 : CALL section_add_keyword(print_key, keyword)
852 9839 : CALL keyword_release(keyword)
853 :
854 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
855 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
856 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
857 9839 : CALL section_add_keyword(print_key, keyword)
858 9839 : CALL keyword_release(keyword)
859 :
860 9839 : CALL section_add_subsection(section, print_key)
861 9839 : CALL section_release(print_key)
862 :
863 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
864 : description="Controls the printing of a cube file with eletrostatic"// &
865 : " potential generated by the total density (electrons+ions). It is"// &
866 : " valid only for QS with GPW formalism."// &
867 : " Note that by convention the potential has opposite sign than the expected physical one.", &
868 9839 : print_level=high_print_level, filename="")
869 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
870 : description="The stride (X,Y,Z) used to write the cube file "// &
871 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
872 : " 1 number valid for all components.", &
873 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
874 9839 : CALL section_add_keyword(print_key, keyword)
875 9839 : CALL keyword_release(keyword)
876 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
877 : description="append the cube files when they already exist", &
878 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
879 9839 : CALL section_add_keyword(print_key, keyword)
880 9839 : CALL keyword_release(keyword)
881 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
882 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
883 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
884 9839 : CALL section_add_keyword(print_key, keyword)
885 9839 : CALL keyword_release(keyword)
886 :
887 9839 : CALL section_add_subsection(section, print_key)
888 9839 : CALL section_release(print_key)
889 :
890 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
891 : description="Controls the printing of a cube file with external"// &
892 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
893 9839 : print_level=high_print_level, filename="")
894 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
895 : description="The stride (X,Y,Z) used to write the cube file "// &
896 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
897 : " 1 number valid for all components.", &
898 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
899 9839 : CALL section_add_keyword(print_key, keyword)
900 9839 : CALL keyword_release(keyword)
901 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
902 : description="append the cube files when they already exist", &
903 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
904 9839 : CALL section_add_keyword(print_key, keyword)
905 9839 : CALL keyword_release(keyword)
906 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
907 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
908 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
909 9839 : CALL section_add_keyword(print_key, keyword)
910 9839 : CALL keyword_release(keyword)
911 9839 : CALL section_add_subsection(section, print_key)
912 9839 : CALL section_release(print_key)
913 :
914 : ! Output of BQB volumetric files
915 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
916 : description="Controls the output of the electron density to the losslessly"// &
917 : " compressed BQB file format, see [Brehm2018]"// &
918 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
919 : " Currently does not work with changing cell vector (NpT ensemble).", &
920 : print_level=debug_print_level + 1, filename="", &
921 19678 : citations=[Brehm2018])
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
924 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
925 9839 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
926 9839 : CALL section_add_keyword(print_key, keyword)
927 9839 : CALL keyword_release(keyword)
928 :
929 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
930 : description="Stores the step number and simulation time in the comment line of each BQB"// &
931 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
932 9839 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
933 9839 : CALL section_add_keyword(print_key, keyword)
934 9839 : CALL keyword_release(keyword)
935 :
936 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
937 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
938 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
939 9839 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
940 9839 : CALL section_add_keyword(print_key, keyword)
941 9839 : CALL keyword_release(keyword)
942 :
943 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
944 : description="Specify this keyword to overwrite the output BQB file if"// &
945 : " it already exists. By default, the data is appended to an existing file.", &
946 9839 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
947 9839 : CALL section_add_keyword(print_key, keyword)
948 9839 : CALL keyword_release(keyword)
949 :
950 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
951 : description="Controls how many previous steps are taken into account for extrapolation in"// &
952 : " compression. Use a value of 1 to compress the frames independently.", &
953 9839 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
954 9839 : CALL section_add_keyword(print_key, keyword)
955 9839 : CALL keyword_release(keyword)
956 :
957 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
958 : description="Allows to supply previously optimized compression parameters via a"// &
959 : " parameter key (alphanumeric character sequence starting with 'at')."// &
960 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
961 : " assume it is a variable name in the input", &
962 9839 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
963 9839 : CALL section_add_keyword(print_key, keyword)
964 9839 : CALL keyword_release(keyword)
965 :
966 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
967 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
968 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
969 : default_i_val=bqb_opt_quick, &
970 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
971 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
972 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
973 9839 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
974 9839 : CALL section_add_keyword(print_key, keyword)
975 9839 : CALL keyword_release(keyword)
976 :
977 9839 : CALL section_add_subsection(section, print_key)
978 9839 : CALL section_release(print_key)
979 :
980 : ! Voronoi Integration via LibVori
981 9839 : CALL create_print_voronoi_section(print_key)
982 9839 : CALL section_add_subsection(section, print_key)
983 9839 : CALL section_release(print_key)
984 :
985 : ! cube files for data generated by the implicit (generalized) Poisson solver
986 9839 : CALL create_implicit_psolver_section(subsection)
987 9839 : CALL section_add_subsection(section, subsection)
988 9839 : CALL section_release(subsection)
989 :
990 : ! ZMP adding the print section for the v_xc cube
991 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
992 : description="Controls the printing of a cube file with xc"// &
993 : " potential generated by the ZMP method (for the moment). It is"// &
994 : " valid only for QS with GPW formalism .", &
995 9839 : print_level=high_print_level, filename="")
996 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
997 : description="The stride (X,Y,Z) used to write the cube file "// &
998 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
999 : " 1 number valid for all components.", &
1000 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1001 9839 : CALL section_add_keyword(print_key, keyword)
1002 9839 : CALL keyword_release(keyword)
1003 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1004 : description="append the cube files when they already exist", &
1005 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1006 9839 : CALL section_add_keyword(print_key, keyword)
1007 9839 : CALL keyword_release(keyword)
1008 :
1009 9839 : CALL section_add_subsection(section, print_key)
1010 9839 : CALL section_release(print_key)
1011 :
1012 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
1013 : description="Controls the printing of cube files with electric"// &
1014 : " field generated by the total density (electrons+ions). It is"// &
1015 : " valid only for QS with GPW formalism.", &
1016 9839 : print_level=high_print_level, filename="")
1017 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1018 : description="The stride (X,Y,Z) used to write the cube file "// &
1019 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1020 : " 1 number valid for all components.", &
1021 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1022 9839 : CALL section_add_keyword(print_key, keyword)
1023 9839 : CALL keyword_release(keyword)
1024 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1025 : description="append the cube files when they already exist", &
1026 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1027 9839 : CALL section_add_keyword(print_key, keyword)
1028 9839 : CALL keyword_release(keyword)
1029 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1030 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1031 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1032 9839 : CALL section_add_keyword(print_key, keyword)
1033 9839 : CALL keyword_release(keyword)
1034 :
1035 9839 : CALL section_add_subsection(section, print_key)
1036 9839 : CALL section_release(print_key)
1037 :
1038 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1039 : "cube", &
1040 9839 : [2, 2, 2], "STRIDE 2 2 2", high_print_level, "")
1041 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1042 : description="append the cube files when they already exist", &
1043 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1044 9839 : CALL section_add_keyword(print_key, keyword)
1045 9839 : CALL keyword_release(keyword)
1046 :
1047 9839 : CALL section_add_subsection(section, print_key)
1048 9839 : CALL section_release(print_key)
1049 :
1050 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1051 : "openPMD", &
1052 9839 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1053 9839 : CALL add_generic_openpmd_arguments(print_key)
1054 9839 : CALL section_add_subsection(section, print_key)
1055 9839 : CALL section_release(print_key)
1056 :
1057 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
1058 : description="Controls the printing of cube files with the local"// &
1059 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
1060 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1061 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1062 : " semantics; atom-centered hard one-center terms are not projected"// &
1063 : " onto the cube grid.", &
1064 9839 : print_level=debug_print_level, filename="")
1065 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1066 : description="The stride (X,Y,Z) used to write the cube file "// &
1067 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1068 : " 1 number valid for all components.", &
1069 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1070 9839 : CALL section_add_keyword(print_key, keyword)
1071 9839 : CALL keyword_release(keyword)
1072 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1073 : description="append the cube files when they already exist", &
1074 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1075 9839 : CALL section_add_keyword(print_key, keyword)
1076 9839 : CALL keyword_release(keyword)
1077 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1078 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1079 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1080 9839 : CALL section_add_keyword(print_key, keyword)
1081 9839 : CALL keyword_release(keyword)
1082 :
1083 9839 : CALL section_add_subsection(section, print_key)
1084 9839 : CALL section_release(print_key)
1085 :
1086 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1087 : description="Controls the printing of cube files with the local"// &
1088 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1089 : " Meta and hybrid functionals are not possible. For GAPW/GAPW_XC"// &
1090 : " and ADMM-GAPW this regular-grid cube keeps the existing soft-grid"// &
1091 : " semantics; atom-centered hard one-center terms are not projected"// &
1092 : " onto the cube grid.", &
1093 9839 : print_level=debug_print_level, filename="")
1094 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1095 : description="The stride (X,Y,Z) used to write the cube file "// &
1096 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1097 : " 1 number valid for all components.", &
1098 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1099 9839 : CALL section_add_keyword(print_key, keyword)
1100 9839 : CALL keyword_release(keyword)
1101 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1102 : description="append the cube files when they already exist", &
1103 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1104 9839 : CALL section_add_keyword(print_key, keyword)
1105 9839 : CALL keyword_release(keyword)
1106 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1107 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1108 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1109 9839 : CALL section_add_keyword(print_key, keyword)
1110 9839 : CALL keyword_release(keyword)
1111 :
1112 9839 : CALL section_add_subsection(section, print_key)
1113 9839 : CALL section_release(print_key)
1114 :
1115 9839 : CALL create_dos_section(print_key)
1116 9839 : CALL section_add_subsection(section, print_key)
1117 9839 : CALL section_release(print_key)
1118 :
1119 9839 : CALL create_pdos_section(print_key)
1120 9839 : CALL section_add_subsection(section, print_key)
1121 9839 : CALL section_release(print_key)
1122 :
1123 9839 : CALL create_wannier_section(print_key)
1124 9839 : CALL section_add_subsection(section, print_key)
1125 9839 : CALL section_release(print_key)
1126 :
1127 : !Printing of Moments
1128 9839 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1129 : CALL keyword_create( &
1130 : keyword, __LOCATION__, &
1131 : name="MAX_MOMENT", &
1132 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1133 : usage="MAX_MOMENT {integer}", &
1134 : repeats=.FALSE., &
1135 : n_var=1, &
1136 : type_of_var=integer_t, &
1137 9839 : default_i_val=1)
1138 9839 : CALL section_add_keyword(print_key, keyword)
1139 9839 : CALL keyword_release(keyword)
1140 : CALL keyword_create(keyword, __LOCATION__, &
1141 : name="MAGNETIC", &
1142 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1143 : usage="MAGNETIC yes", &
1144 : repeats=.FALSE., &
1145 : n_var=1, &
1146 : default_l_val=.FALSE., &
1147 9839 : lone_keyword_l_val=.TRUE.)
1148 9839 : CALL section_add_keyword(print_key, keyword)
1149 9839 : CALL keyword_release(keyword)
1150 : CALL keyword_create(keyword, __LOCATION__, &
1151 : name="VEL_REPRS", &
1152 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1153 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1154 : usage="VEL_REPRS yes", &
1155 : repeats=.FALSE., &
1156 : n_var=1, &
1157 : default_l_val=.FALSE., &
1158 9839 : lone_keyword_l_val=.TRUE.)
1159 9839 : CALL section_add_keyword(print_key, keyword)
1160 9839 : CALL keyword_release(keyword)
1161 : CALL keyword_create(keyword, __LOCATION__, &
1162 : name="COM_NL", &
1163 : description="Include non local commutator for velocity representations. "// &
1164 : "Necessary for origin independent results.", &
1165 : usage="COM_NL yes", &
1166 : repeats=.FALSE., &
1167 : n_var=1, &
1168 : default_l_val=.FALSE., &
1169 9839 : lone_keyword_l_val=.TRUE.)
1170 9839 : CALL section_add_keyword(print_key, keyword)
1171 9839 : CALL keyword_release(keyword)
1172 : CALL keyword_create(keyword, __LOCATION__, &
1173 : name="SECOND_REFERENCE_POINT", &
1174 : description="Use second reference point", &
1175 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1176 : repeats=.FALSE., &
1177 : n_var=1, &
1178 : default_l_val=.FALSE., &
1179 9839 : lone_keyword_l_val=.TRUE.)
1180 9839 : CALL section_add_keyword(print_key, keyword)
1181 9839 : CALL keyword_release(keyword)
1182 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1183 : variants=s2a("REF_2"), &
1184 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1185 : usage="REFERENCE_2 COM", &
1186 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1187 : enum_desc=s2a("Use Center of Mass", &
1188 : "Use Center of Atomic Charges", &
1189 : "Use User Defined Point (Keyword:REF_POINT)", &
1190 : "Use Origin of Coordinate System"), &
1191 : enum_i_vals=[use_mom_ref_com, &
1192 : use_mom_ref_coac, &
1193 : use_mom_ref_user, &
1194 : use_mom_ref_zero], &
1195 9839 : default_i_val=use_mom_ref_zero)
1196 9839 : CALL section_add_keyword(print_key, keyword)
1197 9839 : CALL keyword_release(keyword)
1198 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1199 : variants=s2a("REF_POINT_2"), &
1200 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1201 : usage="REFERENCE_POINT_2 x y z", &
1202 : repeats=.FALSE., &
1203 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1204 : type_of_var=real_t, &
1205 9839 : unit_str='bohr')
1206 9839 : CALL section_add_keyword(print_key, keyword)
1207 9839 : CALL keyword_release(keyword)
1208 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1209 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1210 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1211 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1212 : usage="MAX_NMO {integer}", &
1213 : repeats=.FALSE., &
1214 : n_var=1, default_i_val=10, &
1215 9839 : type_of_var=integer_t)
1216 9839 : CALL section_add_keyword(print_key, keyword)
1217 9839 : CALL keyword_release(keyword)
1218 9839 : CALL create_kpoint_set_section(subsection)
1219 9839 : CALL section_add_subsection(print_key, subsection)
1220 9839 : CALL section_release(subsection)
1221 9839 : CALL create_kpoints_section(subsection)
1222 9839 : CALL section_add_subsection(print_key, subsection)
1223 9839 : CALL section_release(subsection)
1224 9839 : CALL section_add_subsection(section, print_key)
1225 9839 : CALL section_release(print_key)
1226 :
1227 : ! Mulliken population analysis
1228 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1229 : description="Controls the printing of the Mulliken (spin) population analysis", &
1230 : print_level=medium_print_level, filename="__STD_OUT__", &
1231 9839 : common_iter_levels=1)
1232 : CALL keyword_create( &
1233 : keyword, __LOCATION__, &
1234 : name="PRINT_GOP", &
1235 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1236 : "and net charges", &
1237 : usage="PRINT_GOP yes", &
1238 : repeats=.FALSE., &
1239 : n_var=1, &
1240 : default_l_val=.FALSE., &
1241 9839 : lone_keyword_l_val=.TRUE.)
1242 9839 : CALL section_add_keyword(print_key, keyword)
1243 9839 : CALL keyword_release(keyword)
1244 : CALL keyword_create( &
1245 : keyword, __LOCATION__, &
1246 : name="PRINT_ALL", &
1247 : description="Print all information including the full net AO and overlap population matrix", &
1248 : usage="PRINT_ALL yes", &
1249 : repeats=.FALSE., &
1250 : n_var=1, &
1251 : default_l_val=.FALSE., &
1252 9839 : lone_keyword_l_val=.TRUE.)
1253 9839 : CALL section_add_keyword(print_key, keyword)
1254 9839 : CALL keyword_release(keyword)
1255 9839 : CALL section_add_subsection(section, print_key)
1256 9839 : CALL section_release(print_key)
1257 :
1258 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1259 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1260 : description="Controls the printing of the Lowdin (spin) population analysis", &
1261 : print_level=high_print_level, filename="__STD_OUT__", &
1262 9839 : common_iter_levels=1)
1263 : CALL keyword_create( &
1264 : keyword, __LOCATION__, &
1265 : name="PRINT_GOP", &
1266 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1267 : usage="PRINT_GOP yes", &
1268 : repeats=.FALSE., &
1269 : n_var=1, &
1270 : default_l_val=.FALSE., &
1271 9839 : lone_keyword_l_val=.TRUE.)
1272 9839 : CALL section_add_keyword(print_key, keyword)
1273 9839 : CALL keyword_release(keyword)
1274 : CALL keyword_create( &
1275 : keyword, __LOCATION__, &
1276 : name="PRINT_ALL", &
1277 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1278 : usage="PRINT_ALL yes", &
1279 : repeats=.FALSE., &
1280 : n_var=1, &
1281 : default_l_val=.FALSE., &
1282 9839 : lone_keyword_l_val=.TRUE.)
1283 9839 : CALL section_add_keyword(print_key, keyword)
1284 9839 : CALL keyword_release(keyword)
1285 9839 : CALL section_add_subsection(section, print_key)
1286 9839 : CALL section_release(print_key)
1287 :
1288 : ! Hirshfeld population analysis
1289 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1290 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1291 : print_level=medium_print_level, filename="__STD_OUT__", &
1292 9839 : common_iter_levels=1)
1293 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1294 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1295 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1296 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1297 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1298 9839 : CALL section_add_keyword(print_key, keyword)
1299 9839 : CALL keyword_release(keyword)
1300 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1301 : description="Type of shape function used for Hirshfeld partitioning.", &
1302 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1303 : default_i_val=shape_function_gaussian, &
1304 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1305 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1306 : "Atomic density expanded in multiple Gaussians"), &
1307 9839 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1308 9839 : CALL section_add_keyword(print_key, keyword)
1309 9839 : CALL keyword_release(keyword)
1310 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1311 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1312 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1313 : default_i_val=ref_charge_atomic, &
1314 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1315 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1316 9839 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1317 9839 : CALL section_add_keyword(print_key, keyword)
1318 9839 : CALL keyword_release(keyword)
1319 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1320 : description="Use user defined radii to generate Gaussians."// &
1321 : " These radii are defined by the keyword ATOMIC_RADII", &
1322 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1323 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1324 9839 : CALL section_add_keyword(print_key, keyword)
1325 9839 : CALL keyword_release(keyword)
1326 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1327 : description="Defines custom radii to setup the spherical Gaussians.", &
1328 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1329 : unit_str="angstrom", &
1330 9839 : type_of_var=real_t, n_var=-1)
1331 9839 : CALL section_add_keyword(print_key, keyword)
1332 9839 : CALL keyword_release(keyword)
1333 9839 : CALL section_add_subsection(section, print_key)
1334 9839 : CALL section_release(print_key)
1335 :
1336 : ! Print EEQ Charges
1337 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1338 : description="Controls the printing of the EEQ charges", &
1339 : print_level=debug_print_level, filename="__STD_OUT__", &
1340 : common_iter_levels=1, &
1341 39356 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1342 9839 : CALL section_add_subsection(section, print_key)
1343 9839 : CALL section_release(print_key)
1344 :
1345 : ! MAO (modified atomic orbital) analysis
1346 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1347 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1348 : print_level=debug_print_level, filename="__STD_OUT__", &
1349 : common_iter_levels=1, &
1350 29517 : citations=[Heinzmann1976, Ehrhardt1985])
1351 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1352 : description="Threshold for matrix elements in MAO determination.", &
1353 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1354 9839 : default_r_val=1.e-8_dp, type_of_var=real_t)
1355 9839 : CALL section_add_keyword(print_key, keyword)
1356 9839 : CALL keyword_release(keyword)
1357 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1358 : description="Basis set used to construct MAO's.", &
1359 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1360 : default_i_val=mao_basis_orb, &
1361 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1362 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1363 : "Read external basis (MAO)"), &
1364 9839 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1365 9839 : CALL section_add_keyword(print_key, keyword)
1366 9839 : CALL keyword_release(keyword)
1367 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1368 : description="Print out MAO reference basis.", &
1369 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1370 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1371 9839 : CALL section_add_keyword(print_key, keyword)
1372 9839 : CALL keyword_release(keyword)
1373 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1374 : description="Threshold for gradient in MAO optimization.", &
1375 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1376 9839 : default_r_val=1.e-4_dp, type_of_var=real_t)
1377 9839 : CALL section_add_keyword(print_key, keyword)
1378 9839 : CALL keyword_release(keyword)
1379 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1380 : description="Threshold for electron defect in MAO optimization.", &
1381 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1382 9839 : default_r_val=1.e-3_dp, type_of_var=real_t)
1383 9839 : CALL section_add_keyword(print_key, keyword)
1384 9839 : CALL keyword_release(keyword)
1385 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1386 : description="Maximum allowed iterations for MAO optimization.", &
1387 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1388 9839 : default_i_val=0, type_of_var=integer_t)
1389 9839 : CALL section_add_keyword(print_key, keyword)
1390 9839 : CALL keyword_release(keyword)
1391 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1392 : description="Neglect 3 atom terms in MAO analysis.", &
1393 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1394 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1395 9839 : CALL section_add_keyword(print_key, keyword)
1396 9839 : CALL keyword_release(keyword)
1397 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1398 : description="Threshold for printing of AB shared electron numbers.", &
1399 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1400 9839 : default_r_val=1.e-2_dp, type_of_var=real_t)
1401 9839 : CALL section_add_keyword(print_key, keyword)
1402 9839 : CALL keyword_release(keyword)
1403 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1404 : description="Threshold for printing of ABC shared electron numbers.", &
1405 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1406 9839 : default_r_val=1.e-5_dp, type_of_var=real_t)
1407 9839 : CALL section_add_keyword(print_key, keyword)
1408 9839 : CALL keyword_release(keyword)
1409 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1410 : description="Calculate atomic contributions to the unassigned charge.", &
1411 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1412 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1413 9839 : CALL section_add_keyword(print_key, keyword)
1414 9839 : CALL keyword_release(keyword)
1415 9839 : CALL section_add_subsection(section, print_key)
1416 9839 : CALL section_release(print_key)
1417 :
1418 : !Minimal localized basis analysis
1419 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1420 : description="Controls the printing of the minimal localized basis analysis", &
1421 : print_level=debug_print_level, filename="__STD_OUT__", &
1422 : common_iter_levels=1, &
1423 19678 : citations=[Lu2004])
1424 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1425 : description="Threshold for matrix elements in basis determination.", &
1426 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1427 9839 : default_r_val=1.e-8_dp, type_of_var=real_t)
1428 9839 : CALL section_add_keyword(print_key, keyword)
1429 9839 : CALL keyword_release(keyword)
1430 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1431 : description="Orthogonalize the localized minimal basis.", &
1432 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1433 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1434 9839 : CALL section_add_keyword(print_key, keyword)
1435 9839 : CALL keyword_release(keyword)
1436 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1437 : description="Calculate Mayer Bond Orders.", &
1438 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1439 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1440 9839 : CALL section_add_keyword(print_key, keyword)
1441 9839 : CALL keyword_release(keyword)
1442 :
1443 9839 : NULLIFY (sub_print_key)
1444 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1445 : description="Write the minimal basis on Cube files.", &
1446 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1447 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1448 : description="The stride (X,Y,Z) used to write the cube file "// &
1449 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1450 : " 1 number valid for all components.", &
1451 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1452 9839 : CALL section_add_keyword(sub_print_key, keyword)
1453 9839 : CALL keyword_release(keyword)
1454 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1455 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1456 : "This keyword can be repeated several times "// &
1457 : "(useful if you have to specify many indexes).", &
1458 : usage="ATOM_LIST 1 2", &
1459 9839 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1460 9839 : CALL section_add_keyword(sub_print_key, keyword)
1461 9839 : CALL keyword_release(keyword)
1462 9839 : CALL section_add_subsection(print_key, sub_print_key)
1463 9839 : CALL section_release(sub_print_key)
1464 :
1465 9839 : NULLIFY (sub_print_key)
1466 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1467 : description="Write the minimal basis in Molden file format, for visualisation.", &
1468 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1469 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1470 : description="Unit for coordinates and cell in the MOLDEN file.", &
1471 : usage="UNIT ANGSTROM", &
1472 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1473 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1474 : enum_i_vals=[1, 2], &
1475 9839 : default_i_val=1)
1476 9839 : CALL section_add_keyword(sub_print_key, keyword)
1477 9839 : CALL keyword_release(keyword)
1478 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1479 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1480 : usage="WRITE_CELL T", &
1481 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1482 9839 : CALL section_add_keyword(sub_print_key, keyword)
1483 9839 : CALL keyword_release(keyword)
1484 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1485 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1486 : usage="WRITE_NVAL T", &
1487 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1488 9839 : CALL section_add_keyword(sub_print_key, keyword)
1489 9839 : CALL keyword_release(keyword)
1490 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1491 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1492 : usage="NDIGITS {int}", &
1493 9839 : default_i_val=3)
1494 9839 : CALL section_add_keyword(sub_print_key, keyword)
1495 9839 : CALL keyword_release(keyword)
1496 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1497 : description="Representation of Gaussian-type orbitals", &
1498 : default_i_val=gto_spherical, &
1499 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1500 : enum_desc=s2a( &
1501 : "Cartesian Gaussian orbitals. Use with caution", &
1502 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1503 9839 : enum_i_vals=[gto_cartesian, gto_spherical])
1504 9839 : CALL section_add_keyword(sub_print_key, keyword)
1505 9839 : CALL keyword_release(keyword)
1506 9839 : CALL section_add_subsection(print_key, sub_print_key)
1507 9839 : CALL section_release(sub_print_key)
1508 :
1509 9839 : CALL section_add_subsection(section, print_key)
1510 9839 : CALL section_release(print_key)
1511 :
1512 : !Energy Decomposition Analysis
1513 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1514 : description="Controls energy decomposition analysis", &
1515 : print_level=debug_print_level, filename="__STD_OUT__", &
1516 : common_iter_levels=1, &
1517 19678 : citations=[Eriksen2020])
1518 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1519 : description="Use reference orbitals in canonical form.", &
1520 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1521 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1522 9839 : CALL section_add_keyword(print_key, keyword)
1523 9839 : CALL keyword_release(keyword)
1524 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1525 : description="Don't localize the MOs.", &
1526 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1527 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1528 9839 : CALL section_add_keyword(print_key, keyword)
1529 9839 : CALL keyword_release(keyword)
1530 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1531 : description="Calculate detailed atomic decomposition energies.", &
1532 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1533 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1534 9839 : CALL section_add_keyword(print_key, keyword)
1535 9839 : CALL keyword_release(keyword)
1536 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1537 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1538 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1539 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1540 9839 : default_r_val=0.0_dp, type_of_var=real_t)
1541 9839 : CALL section_add_keyword(print_key, keyword)
1542 9839 : CALL keyword_release(keyword)
1543 :
1544 9839 : CALL section_add_subsection(section, print_key)
1545 9839 : CALL section_release(print_key)
1546 :
1547 : ! IAO (Intrinsic atomic orbital) analysis
1548 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1549 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1550 : print_level=debug_print_level, filename="__STD_OUT__", &
1551 : common_iter_levels=1, &
1552 19678 : citations=[Knizia2013])
1553 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1554 : description="Threshold for matrix inversion eigenvalues.", &
1555 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1556 9839 : default_r_val=0.0_dp, type_of_var=real_t)
1557 9839 : CALL section_add_keyword(print_key, keyword)
1558 9839 : CALL keyword_release(keyword)
1559 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1560 : description="Threshold in occupation for vectors included.", &
1561 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1562 9839 : default_r_val=0.0_dp, type_of_var=real_t)
1563 9839 : CALL section_add_keyword(print_key, keyword)
1564 9839 : CALL keyword_release(keyword)
1565 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1566 : description="Calculate atomic charges from IAO.", &
1567 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1568 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1569 9839 : CALL section_add_keyword(print_key, keyword)
1570 9839 : CALL keyword_release(keyword)
1571 : ! IAO_MOLDEN
1572 9839 : NULLIFY (sub_print_key)
1573 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1574 : description="Write the IAO basis in Molden file format, for visualisation.", &
1575 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1576 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1577 : description="Unit for coordinates and cell in the MOLDEN file.", &
1578 : usage="UNIT ANGSTROM", &
1579 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1580 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1581 : enum_i_vals=[1, 2], &
1582 9839 : default_i_val=1)
1583 9839 : CALL section_add_keyword(sub_print_key, keyword)
1584 9839 : CALL keyword_release(keyword)
1585 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1586 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1587 : usage="WRITE_CELL T", &
1588 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1589 9839 : CALL section_add_keyword(sub_print_key, keyword)
1590 9839 : CALL keyword_release(keyword)
1591 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1592 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1593 : usage="WRITE_NVAL T", &
1594 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1595 9839 : CALL section_add_keyword(sub_print_key, keyword)
1596 9839 : CALL keyword_release(keyword)
1597 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1598 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1599 : usage="NDIGITS {int}", &
1600 9839 : default_i_val=3)
1601 9839 : CALL section_add_keyword(sub_print_key, keyword)
1602 9839 : CALL keyword_release(keyword)
1603 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1604 : description="Representation of Gaussian-type orbitals", &
1605 : default_i_val=gto_spherical, &
1606 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1607 : enum_desc=s2a( &
1608 : "Cartesian Gaussian orbitals. Use with caution", &
1609 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1610 9839 : enum_i_vals=[gto_cartesian, gto_spherical])
1611 9839 : CALL section_add_keyword(sub_print_key, keyword)
1612 9839 : CALL keyword_release(keyword)
1613 9839 : CALL section_add_subsection(print_key, sub_print_key)
1614 9839 : CALL section_release(sub_print_key)
1615 : ! IAO_CUBES
1616 9839 : NULLIFY (sub_print_key)
1617 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1618 : description="Controls the printing of the IAO basis "// &
1619 : "as *.cube files.", &
1620 : print_level=high_print_level, common_iter_levels=1, &
1621 9839 : add_last=add_last_numeric, filename="")
1622 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1623 : description="The stride (X,Y,Z) used to write the cube file "// &
1624 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1625 : " 1 number valid for all components.", &
1626 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1627 9839 : CALL section_add_keyword(sub_print_key, keyword)
1628 9839 : CALL keyword_release(keyword)
1629 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1630 : description="append the cube files when they already exist", &
1631 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1632 9839 : CALL section_add_keyword(sub_print_key, keyword)
1633 9839 : CALL keyword_release(keyword)
1634 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1635 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1636 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1637 9839 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1638 9839 : CALL section_add_keyword(sub_print_key, keyword)
1639 9839 : CALL keyword_release(keyword)
1640 9839 : CALL section_add_subsection(print_key, sub_print_key)
1641 9839 : CALL section_release(sub_print_key)
1642 : ! One Center Expansion of IAO
1643 9839 : NULLIFY (sub_print_key)
1644 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1645 : description="Calculates single center expansion of IAOs ", &
1646 : print_level=high_print_level, common_iter_levels=1, &
1647 9839 : add_last=add_last_numeric, filename="")
1648 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1649 : description="Maximum l quantum number used in the expansion.", &
1650 9839 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1651 9839 : CALL section_add_keyword(sub_print_key, keyword)
1652 9839 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1654 : description="Max number of basis functions used in the expansion."// &
1655 : " Default is determined by the orbital basis set.", &
1656 9839 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1657 9839 : CALL section_add_keyword(sub_print_key, keyword)
1658 9839 : CALL keyword_release(keyword)
1659 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1660 : description="Append the OCE basis files when it already exists", &
1661 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1662 9839 : CALL section_add_keyword(sub_print_key, keyword)
1663 9839 : CALL keyword_release(keyword)
1664 9839 : CALL section_add_subsection(print_key, sub_print_key)
1665 9839 : CALL section_release(sub_print_key)
1666 : ! Intrinsic Bond orbitals
1667 9839 : NULLIFY (sub_print_key)
1668 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1669 : description="Calculate intrinsic bond orbitals using "// &
1670 : "localized MOs in IAO basis.", &
1671 : print_level=high_print_level, common_iter_levels=1, &
1672 9839 : add_last=add_last_numeric, filename="")
1673 :
1674 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1675 : description="Operator to be optimized for orbital localization", &
1676 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1677 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1678 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1679 : "Use Pipek-Mezey operator (order 4)", &
1680 : "Use L1 norm"), &
1681 9839 : default_i_val=do_iaoloc_pm2)
1682 9839 : CALL section_add_keyword(sub_print_key, keyword)
1683 9839 : CALL keyword_release(keyword)
1684 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1685 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1686 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1687 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1688 : enum_desc=s2a("Don't use energy localization.", &
1689 : "Use orbital energies for localization.", &
1690 : "Use occupation numbers for localization."), &
1691 9839 : default_i_val=do_iaoloc_enone)
1692 9839 : CALL section_add_keyword(sub_print_key, keyword)
1693 9839 : CALL keyword_release(keyword)
1694 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1695 : description="Weight given to energy localization, using f(e_i) function", &
1696 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1697 9839 : default_r_val=0.0_dp, type_of_var=real_t)
1698 9839 : CALL section_add_keyword(sub_print_key, keyword)
1699 9839 : CALL keyword_release(keyword)
1700 :
1701 : ! CHARGE CENTER AND SPREAD
1702 9839 : NULLIFY (subsection)
1703 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1704 : description="Calculation and printing of centers and spreads "// &
1705 : "of localized orbitals.", &
1706 : print_level=high_print_level, common_iter_levels=1, &
1707 9839 : add_last=add_last_numeric, filename="")
1708 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1709 : description="Use Berry phase position operator.", &
1710 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1711 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1712 9839 : CALL section_add_keyword(subsection, keyword)
1713 9839 : CALL keyword_release(keyword)
1714 9839 : CALL section_add_subsection(sub_print_key, subsection)
1715 9839 : CALL section_release(subsection)
1716 : ! IBO_MOLDEN
1717 9839 : NULLIFY (subsection)
1718 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1719 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1720 9839 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1721 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1722 : description="Unit for coordinates and cell in the MOLDEN file.", &
1723 : usage="UNIT ANGSTROM", &
1724 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1725 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1726 : enum_i_vals=[1, 2], &
1727 9839 : default_i_val=1)
1728 9839 : CALL section_add_keyword(subsection, keyword)
1729 9839 : CALL keyword_release(keyword)
1730 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1731 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1732 : usage="WRITE_CELL T", &
1733 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1734 9839 : CALL section_add_keyword(subsection, keyword)
1735 9839 : CALL keyword_release(keyword)
1736 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1737 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1738 : usage="WRITE_NVAL T", &
1739 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1740 9839 : CALL section_add_keyword(subsection, keyword)
1741 9839 : CALL keyword_release(keyword)
1742 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1743 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1744 : usage="NDIGITS {int}", &
1745 9839 : default_i_val=3)
1746 9839 : CALL section_add_keyword(subsection, keyword)
1747 9839 : CALL keyword_release(keyword)
1748 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1749 : description="Representation of Gaussian-type orbitals", &
1750 : default_i_val=gto_spherical, &
1751 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1752 : enum_desc=s2a( &
1753 : "Cartesian Gaussian orbitals. Use with caution", &
1754 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1755 9839 : enum_i_vals=[gto_cartesian, gto_spherical])
1756 9839 : CALL section_add_keyword(subsection, keyword)
1757 9839 : CALL keyword_release(keyword)
1758 9839 : CALL section_add_subsection(sub_print_key, subsection)
1759 9839 : CALL section_release(subsection)
1760 : ! IAO_CUBES
1761 9839 : NULLIFY (subsection)
1762 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1763 : description="Controls the printing of the IBO orbitals "// &
1764 : "as *.cube files.", &
1765 : print_level=high_print_level, common_iter_levels=1, &
1766 9839 : add_last=add_last_numeric, filename="")
1767 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1768 : description="The stride (X,Y,Z) used to write the cube file "// &
1769 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1770 : " 1 number valid for all components.", &
1771 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1772 9839 : CALL section_add_keyword(subsection, keyword)
1773 9839 : CALL keyword_release(keyword)
1774 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1775 : description="append the cube files when they already exist", &
1776 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1777 9839 : CALL section_add_keyword(subsection, keyword)
1778 9839 : CALL keyword_release(keyword)
1779 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1780 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1781 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1782 9839 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1783 9839 : CALL section_add_keyword(subsection, keyword)
1784 9839 : CALL keyword_release(keyword)
1785 9839 : CALL section_add_subsection(sub_print_key, subsection)
1786 9839 : CALL section_release(subsection)
1787 9839 : CALL section_add_subsection(print_key, sub_print_key)
1788 9839 : CALL section_release(sub_print_key)
1789 :
1790 9839 : CALL section_add_subsection(section, print_key)
1791 9839 : CALL section_release(print_key)
1792 : ! END OF IAO_ANALYSIS SECTION
1793 :
1794 : !DOS from density matrix
1795 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1796 : description="Controls the printing of the DOS from the density matrix. "// &
1797 : "This allows the calculation of the DOS even in density matrix based "// &
1798 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1799 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1800 : "Hartree-Fock NYI, values will be wrong. "// &
1801 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1802 : "Assumes absence of spin polarization (so far).", &
1803 : print_level=high_print_level, common_iter_levels=3, &
1804 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1805 9839 : add_last=add_last_numeric, filename="energy-windows")
1806 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1807 : description="The number of energy windows.", &
1808 : usage="N_WINDOWS 200", &
1809 9839 : default_i_val=100)
1810 9839 : CALL section_add_keyword(print_key, keyword)
1811 9839 : CALL keyword_release(keyword)
1812 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1813 : description="Filtering threshold for sparse matrix operations.", &
1814 : usage="EPS_FILTER 1.0E-6", &
1815 9839 : default_r_val=1.0E-14_dp)
1816 9839 : CALL section_add_keyword(print_key, keyword)
1817 9839 : CALL keyword_release(keyword)
1818 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1819 : description="Restricts the energy windows to states close to the fermi level", &
1820 : usage="RESTRICT_RANGE .TRUE.", &
1821 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1822 9839 : CALL section_add_keyword(print_key, keyword)
1823 9839 : CALL keyword_release(keyword)
1824 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1825 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1826 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1827 : usage="RANGE 1", &
1828 9839 : default_r_val=1.0_dp)
1829 9839 : CALL section_add_keyword(print_key, keyword)
1830 9839 : CALL keyword_release(keyword)
1831 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1832 : description="Print the energy windows to cube files", &
1833 : usage="PRINT_CUBES .TRUE.", &
1834 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1835 9839 : CALL section_add_keyword(print_key, keyword)
1836 9839 : CALL keyword_release(keyword)
1837 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1838 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1839 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1840 : " 1 number valid for all components.", &
1841 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1842 9839 : CALL section_add_keyword(print_key, keyword)
1843 9839 : CALL keyword_release(keyword)
1844 9839 : CALL section_add_subsection(section, print_key)
1845 9839 : CALL section_release(print_key)
1846 :
1847 : ! Hamiltonian in CSR format
1848 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1849 : description="Write the KS matrix in CSR format into a file.", &
1850 9839 : print_level=debug_print_level, filename="")
1851 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1852 : description="Threshold on the absolute value of the elements to be printed out. "// &
1853 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1854 : "if the block contains at least one non-zero element.", &
1855 : usage="THRESHOLD {real}", &
1856 : repeats=.FALSE., &
1857 9839 : default_r_val=0.0_dp)
1858 9839 : CALL section_add_keyword(print_key, keyword)
1859 9839 : CALL keyword_release(keyword)
1860 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1861 : description="Print only the upper triangular part of the matrix. ", &
1862 : usage="UPPER_TRIANGULAR {logical}", &
1863 : repeats=.FALSE., &
1864 : default_l_val=.FALSE., &
1865 9839 : lone_keyword_l_val=.TRUE.)
1866 9839 : CALL section_add_keyword(print_key, keyword)
1867 9839 : CALL keyword_release(keyword)
1868 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1869 : description="Whether or not to generate the file in a binary format. ", &
1870 : usage="BINARY {logical}", &
1871 : repeats=.FALSE., &
1872 : default_l_val=.FALSE., &
1873 9839 : lone_keyword_l_val=.TRUE.)
1874 9839 : CALL section_add_keyword(print_key, keyword)
1875 9839 : CALL keyword_release(keyword)
1876 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1877 : description="Print the KS matrix in real-space instead of k-space.. ", &
1878 : usage="REAL_SPACE {logical}", &
1879 : repeats=.FALSE., &
1880 : default_l_val=.FALSE., &
1881 9839 : lone_keyword_l_val=.TRUE.)
1882 9839 : CALL section_add_keyword(print_key, keyword)
1883 9839 : CALL keyword_release(keyword)
1884 9839 : CALL section_add_subsection(section, print_key)
1885 9839 : CALL section_release(print_key)
1886 :
1887 : ! Overlap in CSR format
1888 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1889 : description="Write the overlap matrix in CSR format into a file.", &
1890 9839 : print_level=debug_print_level, filename="")
1891 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1892 : description="Threshold on the absolute value of the elements to be printed out. "// &
1893 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1894 : "if the block contains at least one non-zero element.", &
1895 : usage="THRESHOLD {real}", &
1896 : repeats=.FALSE., &
1897 9839 : default_r_val=0.0_dp)
1898 9839 : CALL section_add_keyword(print_key, keyword)
1899 9839 : CALL keyword_release(keyword)
1900 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1901 : description="Print only the upper triangular part of the matrix. ", &
1902 : usage="UPPER_TRIANGULAR {logical}", &
1903 : repeats=.FALSE., &
1904 : default_l_val=.FALSE., &
1905 9839 : lone_keyword_l_val=.TRUE.)
1906 9839 : CALL section_add_keyword(print_key, keyword)
1907 9839 : CALL keyword_release(keyword)
1908 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1909 : description="Whether or not to generate the file in a binary format. ", &
1910 : usage="BINARY {logical}", &
1911 : repeats=.FALSE., &
1912 : default_l_val=.FALSE., &
1913 9839 : lone_keyword_l_val=.TRUE.)
1914 9839 : CALL section_add_keyword(print_key, keyword)
1915 9839 : CALL keyword_release(keyword)
1916 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1917 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1918 : usage="REAL_SPACE {logical}", &
1919 : repeats=.FALSE., &
1920 : default_l_val=.FALSE., &
1921 9839 : lone_keyword_l_val=.TRUE.)
1922 9839 : CALL section_add_keyword(print_key, keyword)
1923 9839 : CALL keyword_release(keyword)
1924 9839 : CALL section_add_subsection(section, print_key)
1925 9839 : CALL section_release(print_key)
1926 :
1927 : ! Core Hamiltonian in CSR format
1928 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1929 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1930 9839 : print_level=debug_print_level, filename="")
1931 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1932 : description="Threshold on the absolute value of the elements to be printed out. "// &
1933 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1934 : "if the block contains at least one non-zero element.", &
1935 : usage="THRESHOLD {real}", &
1936 : repeats=.FALSE., &
1937 9839 : default_r_val=0.0_dp)
1938 9839 : CALL section_add_keyword(print_key, keyword)
1939 9839 : CALL keyword_release(keyword)
1940 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1941 : description="Print only the upper triangular part of the matrix. ", &
1942 : usage="UPPER_TRIANGULAR {logical}", &
1943 : repeats=.FALSE., &
1944 : default_l_val=.FALSE., &
1945 9839 : lone_keyword_l_val=.TRUE.)
1946 9839 : CALL section_add_keyword(print_key, keyword)
1947 9839 : CALL keyword_release(keyword)
1948 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1949 : description="Whether or not to generate the file in a binary format. ", &
1950 : usage="BINARY {logical}", &
1951 : repeats=.FALSE., &
1952 : default_l_val=.FALSE., &
1953 9839 : lone_keyword_l_val=.TRUE.)
1954 9839 : CALL section_add_keyword(print_key, keyword)
1955 9839 : CALL keyword_release(keyword)
1956 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1957 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1958 : usage="REAL_SPACE {logical}", &
1959 : repeats=.FALSE., &
1960 : default_l_val=.FALSE., &
1961 9839 : lone_keyword_l_val=.TRUE.)
1962 9839 : CALL section_add_keyword(print_key, keyword)
1963 9839 : CALL keyword_release(keyword)
1964 9839 : CALL section_add_subsection(section, print_key)
1965 9839 : CALL section_release(print_key)
1966 :
1967 : ! Density Matrix in CSR format
1968 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1969 : description="Write the density matrix in CSR format into a file.", &
1970 9839 : print_level=debug_print_level, filename="")
1971 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1972 : description="Threshold on the absolute value of the elements to be printed out. "// &
1973 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1974 : "if the block contains at least one non-zero element.", &
1975 : usage="THRESHOLD {real}", &
1976 : repeats=.FALSE., &
1977 9839 : default_r_val=0.0_dp)
1978 9839 : CALL section_add_keyword(print_key, keyword)
1979 9839 : CALL keyword_release(keyword)
1980 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1981 : description="Print only the upper triangular part of the matrix. ", &
1982 : usage="UPPER_TRIANGULAR {logical}", &
1983 : repeats=.FALSE., &
1984 : default_l_val=.FALSE., &
1985 9839 : lone_keyword_l_val=.TRUE.)
1986 9839 : CALL section_add_keyword(print_key, keyword)
1987 9839 : CALL keyword_release(keyword)
1988 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1989 : description="Whether or not to generate the file in a binary format. ", &
1990 : usage="BINARY {logical}", &
1991 : repeats=.FALSE., &
1992 : default_l_val=.FALSE., &
1993 9839 : lone_keyword_l_val=.TRUE.)
1994 9839 : CALL section_add_keyword(print_key, keyword)
1995 9839 : CALL keyword_release(keyword)
1996 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1997 : description="Print the density matrix in real-space instead of k-space.. ", &
1998 : usage="REAL_SPACE {logical}", &
1999 : repeats=.FALSE., &
2000 : default_l_val=.FALSE., &
2001 9839 : lone_keyword_l_val=.TRUE.)
2002 9839 : CALL section_add_keyword(print_key, keyword)
2003 9839 : CALL keyword_release(keyword)
2004 9839 : CALL section_add_subsection(section, print_key)
2005 9839 : CALL section_release(print_key)
2006 :
2007 : ! interaction adjacency matrix
2008 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2009 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2010 : "interaction between atoms (according to overlapping basis functions). The "// &
2011 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2012 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2013 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2014 9839 : print_level=debug_print_level, filename="")
2015 9839 : CALL section_add_subsection(section, print_key)
2016 9839 : CALL section_release(print_key)
2017 :
2018 : ! Xray diffraction
2019 : CALL cp_print_key_section_create( &
2020 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2021 : description="Calculate and print the coherent X-ray "// &
2022 : "diffraction spectrum", &
2023 : print_level=debug_print_level, &
2024 : filename="", &
2025 29517 : citations=[Krack2000, Krack2002])
2026 : CALL keyword_create( &
2027 : keyword, __LOCATION__, &
2028 : name="Q_MAX", &
2029 : variants=["Q_MAXIMUM"], &
2030 : description="Maximum Q value calculated for the spectrum", &
2031 : usage="Q_MAX {real}", &
2032 : repeats=.FALSE., &
2033 : n_var=1, &
2034 : type_of_var=real_t, &
2035 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2036 : unit_str="angstrom^-1"), &
2037 19678 : unit_str="angstrom^-1")
2038 9839 : CALL section_add_keyword(print_key, keyword)
2039 9839 : CALL keyword_release(keyword)
2040 9839 : CALL section_add_subsection(section, print_key)
2041 9839 : CALL section_release(print_key)
2042 :
2043 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2044 : description="Calculate and print the electric field gradients "// &
2045 : "at atomic positions", &
2046 : print_level=debug_print_level, &
2047 9839 : filename="__STD_OUT__")
2048 :
2049 : CALL keyword_create(keyword, __LOCATION__, &
2050 : name="INTERPOLATION", &
2051 : description="Use interpolation method from real space grid", &
2052 : usage="INTERPOLATION {logical}", &
2053 : repeats=.FALSE., &
2054 : n_var=1, &
2055 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2056 9839 : CALL section_add_keyword(print_key, keyword)
2057 9839 : CALL keyword_release(keyword)
2058 :
2059 : CALL keyword_create(keyword, __LOCATION__, &
2060 : name="GSPACE_SMOOTHING", &
2061 : description="Use a G-space smoothing function", &
2062 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2063 : repeats=.FALSE., &
2064 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2065 9839 : type_of_var=real_t)
2066 9839 : CALL section_add_keyword(print_key, keyword)
2067 9839 : CALL keyword_release(keyword)
2068 :
2069 : CALL keyword_create(keyword, __LOCATION__, &
2070 : name="DEBUG", &
2071 : description="Print additional debug output", &
2072 : usage="DEBUG {logical}", &
2073 : repeats=.FALSE., &
2074 : n_var=1, &
2075 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2076 9839 : CALL section_add_keyword(print_key, keyword)
2077 9839 : CALL keyword_release(keyword)
2078 :
2079 9839 : CALL create_gspace_interp_section(subsection)
2080 9839 : CALL section_add_subsection(print_key, subsection)
2081 9839 : CALL section_release(subsection)
2082 :
2083 9839 : CALL section_add_subsection(section, print_key)
2084 9839 : CALL section_release(print_key)
2085 :
2086 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2087 : description="Print the two quantities needed in the basis molopt generation:"// &
2088 : " total energy and condition number of the overlap matrix (S matrix)", &
2089 : print_level=debug_print_level, &
2090 9839 : filename="__STD_OUT__")
2091 9839 : CALL section_add_subsection(section, print_key)
2092 9839 : CALL section_release(print_key)
2093 :
2094 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2095 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2096 : " at atomic positions", &
2097 : print_level=debug_print_level, &
2098 9839 : filename="__STD_OUT__")
2099 :
2100 : CALL keyword_create(keyword, __LOCATION__, &
2101 : name="INTERACTION_RADIUS", &
2102 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2103 : usage="INTERACTION_RADIUS radius {real}", &
2104 : repeats=.FALSE., &
2105 : n_var=1, default_r_val=10._dp, &
2106 9839 : type_of_var=real_t)
2107 9839 : CALL section_add_keyword(print_key, keyword)
2108 9839 : CALL keyword_release(keyword)
2109 :
2110 9839 : CALL section_add_subsection(section, print_key)
2111 9839 : CALL section_release(print_key)
2112 :
2113 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2114 : description="Optimize the exponents of the LRI basis set", &
2115 : print_level=low_print_level, &
2116 9839 : filename="OPTIMIZED_LRI_BASIS")
2117 9839 : CALL section_add_subsection(section, print_key)
2118 9839 : CALL section_release(print_key)
2119 :
2120 : CALL cp_print_key_section_create( &
2121 : print_key, __LOCATION__, name="PLUS_U", &
2122 : description="Controls the printing for the DFT+U methods", &
2123 : print_level=high_print_level, &
2124 : filename="__STD_OUT__", &
2125 : each_iter_names=s2a("QS_SCF"), &
2126 : each_iter_values=[0], &
2127 29517 : citations=[Dudarev1997, Dudarev1998])
2128 9839 : CALL section_add_subsection(section, print_key)
2129 9839 : CALL section_release(print_key)
2130 :
2131 : CALL cp_print_key_section_create( &
2132 : print_key, __LOCATION__, name="CHARGEMOL", &
2133 : description="Write .wfx input file for Chargemol", &
2134 : print_level=debug_print_level + 1, &
2135 : filename="CHARGEMOL", &
2136 9839 : add_last=add_last_numeric)
2137 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2138 : description="Specifies the maximum number of backup copies.", &
2139 : usage="BACKUP_COPIES {int}", &
2140 9839 : default_i_val=1)
2141 9839 : CALL section_add_keyword(print_key, keyword)
2142 9839 : CALL keyword_release(keyword)
2143 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2144 : description="Write information about cell periodicity.", &
2145 : usage="PERIODIC {LOGICAL}", &
2146 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2147 9839 : CALL section_add_keyword(print_key, keyword)
2148 9839 : CALL keyword_release(keyword)
2149 9839 : CALL section_add_subsection(section, print_key)
2150 9839 : CALL section_release(print_key)
2151 :
2152 : CALL cp_print_key_section_create( &
2153 : print_key, __LOCATION__, name="SCCS", &
2154 : description="Controls the printing for the SCCS models", &
2155 : print_level=high_print_level, &
2156 : filename="__STD_OUT__", &
2157 : each_iter_names=s2a("QS_SCF"), &
2158 : each_iter_values=[0], &
2159 39356 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2160 :
2161 9839 : NULLIFY (sub_print_key)
2162 :
2163 : CALL cp_print_key_section_create( &
2164 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2165 : description="Controls the printing of the cube files with "// &
2166 : "the norm of the density gradient |∇ρ| "// &
2167 : "used by the SCCS model.", &
2168 : print_level=debug_print_level, &
2169 : filename="", &
2170 : each_iter_names=s2a("QS_SCF"), &
2171 9839 : each_iter_values=[0])
2172 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2173 : description="The stride (X,Y,Z) used to write the cube file "// &
2174 : "(larger values result in smaller cube files). You can provide 3 "// &
2175 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2176 : n_var=-1, &
2177 : default_i_vals=[2, 2, 2], &
2178 : type_of_var=integer_t, &
2179 9839 : repeats=.FALSE.)
2180 9839 : CALL section_add_keyword(sub_print_key, keyword)
2181 9839 : CALL keyword_release(keyword)
2182 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2183 : description="Append the cube files when they already exist", &
2184 : default_l_val=.FALSE., &
2185 : lone_keyword_l_val=.TRUE., &
2186 9839 : repeats=.FALSE.)
2187 9839 : CALL section_add_keyword(sub_print_key, keyword)
2188 9839 : CALL keyword_release(keyword)
2189 9839 : CALL section_add_subsection(print_key, sub_print_key)
2190 9839 : CALL section_release(sub_print_key)
2191 :
2192 : CALL cp_print_key_section_create( &
2193 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2194 : description="Controls the printing of the cube files with "// &
2195 : "the dielectric function used by the SCCS model. "// &
2196 : "This function determines the cavity formed by a solute in "// &
2197 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2198 : print_level=debug_print_level, &
2199 : filename="", &
2200 : each_iter_names=s2a("QS_SCF"), &
2201 : each_iter_values=[0], &
2202 39356 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2203 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2204 : description="The stride (X,Y,Z) used to write the cube file "// &
2205 : "(larger values result in smaller cube files). You can provide 3 "// &
2206 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2207 : n_var=-1, &
2208 : default_i_vals=[2, 2, 2], &
2209 : type_of_var=integer_t, &
2210 9839 : repeats=.FALSE.)
2211 9839 : CALL section_add_keyword(sub_print_key, keyword)
2212 9839 : CALL keyword_release(keyword)
2213 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2214 : description="Append the cube files when they already exist", &
2215 : default_l_val=.FALSE., &
2216 : lone_keyword_l_val=.TRUE., &
2217 9839 : repeats=.FALSE.)
2218 9839 : CALL section_add_keyword(sub_print_key, keyword)
2219 9839 : CALL keyword_release(keyword)
2220 9839 : CALL section_add_subsection(print_key, sub_print_key)
2221 9839 : CALL section_release(sub_print_key)
2222 :
2223 : CALL cp_print_key_section_create( &
2224 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2225 : description="Controls the printing of the cube files with the "// &
2226 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2227 : print_level=debug_print_level, &
2228 : filename="", &
2229 : each_iter_names=s2a("QS_SCF"), &
2230 : each_iter_values=[0], &
2231 39356 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2232 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2233 : description="The stride (X,Y,Z) used to write the cube file "// &
2234 : "(larger values result in smaller cube files). You can provide 3 "// &
2235 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2236 : n_var=-1, &
2237 : default_i_vals=[2, 2, 2], &
2238 : type_of_var=integer_t, &
2239 9839 : repeats=.FALSE.)
2240 9839 : CALL section_add_keyword(sub_print_key, keyword)
2241 9839 : CALL keyword_release(keyword)
2242 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2243 : description="Append the cube files when they already exist", &
2244 : default_l_val=.FALSE., &
2245 : lone_keyword_l_val=.TRUE., &
2246 9839 : repeats=.FALSE.)
2247 9839 : CALL section_add_keyword(sub_print_key, keyword)
2248 9839 : CALL keyword_release(keyword)
2249 9839 : CALL section_add_subsection(print_key, sub_print_key)
2250 9839 : CALL section_release(sub_print_key)
2251 :
2252 : CALL cp_print_key_section_create( &
2253 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2254 : description="Controls the printing of the cube files with the "// &
2255 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2256 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2257 : print_level=debug_print_level, &
2258 : filename="", &
2259 : each_iter_names=s2a("QS_SCF"), &
2260 : each_iter_values=[0], &
2261 39356 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2262 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2263 : description="The stride (X,Y,Z) used to write the cube file "// &
2264 : "(larger values result in smaller cube files). You can provide 3 "// &
2265 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2266 : n_var=-1, &
2267 : default_i_vals=[2, 2, 2], &
2268 : type_of_var=integer_t, &
2269 9839 : repeats=.FALSE.)
2270 9839 : CALL section_add_keyword(sub_print_key, keyword)
2271 9839 : CALL keyword_release(keyword)
2272 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2273 : description="Append the cube files when they already exist", &
2274 : default_l_val=.FALSE., &
2275 : lone_keyword_l_val=.TRUE., &
2276 9839 : repeats=.FALSE.)
2277 9839 : CALL section_add_keyword(sub_print_key, keyword)
2278 9839 : CALL keyword_release(keyword)
2279 9839 : CALL section_add_subsection(print_key, sub_print_key)
2280 9839 : CALL section_release(sub_print_key)
2281 :
2282 : CALL cp_print_key_section_create( &
2283 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2284 : description="Controls the printing of the cube files with the "// &
2285 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2286 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2287 : print_level=debug_print_level, &
2288 : filename="", &
2289 : each_iter_names=s2a("QS_SCF"), &
2290 : each_iter_values=[0], &
2291 39356 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2292 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2293 : description="The stride (X,Y,Z) used to write the cube file "// &
2294 : "(larger values result in smaller cube files). You can provide 3 "// &
2295 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2296 : n_var=-1, &
2297 : default_i_vals=[2, 2, 2], &
2298 : type_of_var=integer_t, &
2299 9839 : repeats=.FALSE.)
2300 9839 : CALL section_add_keyword(sub_print_key, keyword)
2301 9839 : CALL keyword_release(keyword)
2302 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2303 : description="Append the cube files when they already exist", &
2304 : default_l_val=.FALSE., &
2305 : lone_keyword_l_val=.TRUE., &
2306 9839 : repeats=.FALSE.)
2307 9839 : CALL section_add_keyword(sub_print_key, keyword)
2308 9839 : CALL keyword_release(keyword)
2309 9839 : CALL section_add_subsection(print_key, sub_print_key)
2310 9839 : CALL section_release(sub_print_key)
2311 :
2312 9839 : CALL section_add_subsection(section, print_key)
2313 9839 : CALL section_release(print_key)
2314 :
2315 9839 : END SUBROUTINE create_print_dft_section
2316 :
2317 : ! **************************************************************************************************
2318 : !> \brief ...
2319 : !> \param section ...
2320 : !> \author JGH
2321 : ! **************************************************************************************************
2322 9839 : SUBROUTINE create_bandstructure_section(section)
2323 : TYPE(section_type), POINTER :: section
2324 :
2325 : TYPE(keyword_type), POINTER :: keyword
2326 : TYPE(section_type), POINTER :: subsection
2327 :
2328 9839 : CPASSERT(.NOT. ASSOCIATED(section))
2329 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2330 : description="Specifies the k-points used in band structure calculation.", &
2331 9839 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2332 :
2333 9839 : NULLIFY (keyword)
2334 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2335 : description="File name used for band structure", &
2336 : usage="FILE_NAME <filename>", default_c_val="", &
2337 9839 : type_of_var=char_t, n_var=1)
2338 9839 : CALL section_add_keyword(section, keyword)
2339 9839 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2342 : variants=["ADDED_BANDS"], &
2343 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2344 19678 : default_i_val=0)
2345 9839 : CALL section_add_keyword(section, keyword)
2346 9839 : CALL keyword_release(keyword)
2347 :
2348 9839 : NULLIFY (subsection)
2349 9839 : CALL create_kpoint_set_section(subsection)
2350 9839 : CALL section_add_subsection(section, subsection)
2351 9839 : CALL section_release(subsection)
2352 :
2353 9839 : END SUBROUTINE create_bandstructure_section
2354 :
2355 29517 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2356 : TYPE(section_type), POINTER :: print_key
2357 :
2358 : TYPE(keyword_type), POINTER :: keyword
2359 29517 : NULLIFY (keyword)
2360 :
2361 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2362 : description="Filename extension for openPMD files, including the dot and "// &
2363 : "(for optionally activating file encoding) a file expansion pattern.", &
2364 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2365 29517 : type_of_var=char_t)
2366 29517 : CALL section_add_keyword(print_key, keyword)
2367 29517 : CALL keyword_release(keyword)
2368 :
2369 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2370 : description="Inline runtime config for openPMD output. Note that inline "// &
2371 : "specifications are subject to restrictions imposed by the input "// &
2372 : "file format, making this option useful only for very simple use cases. "// &
2373 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2374 29517 : default_c_val="{}", type_of_var=char_t)
2375 29517 : CALL section_add_keyword(print_key, keyword)
2376 29517 : CALL keyword_release(keyword)
2377 :
2378 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2379 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2380 29517 : type_of_var=char_t)
2381 29517 : CALL section_add_keyword(print_key, keyword)
2382 29517 : CALL keyword_release(keyword)
2383 :
2384 29517 : END SUBROUTINE add_generic_openpmd_arguments
2385 :
2386 : ! **************************************************************************************************
2387 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2388 : !> \param print_key ...
2389 : ! **************************************************************************************************
2390 19678 : SUBROUTINE create_mo_section( &
2391 : print_key, section_name, description, stride_default, stride_usage, &
2392 : print_level, do_write_keyname)
2393 :
2394 : TYPE(section_type), POINTER :: print_key
2395 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2396 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2397 : INTEGER, INTENT(IN) :: print_level
2398 :
2399 : TYPE(keyword_type), POINTER :: keyword
2400 :
2401 19678 : NULLIFY (keyword)
2402 :
2403 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2404 : description="Controls the printing of the molecular orbitals (MOs) as " &
2405 : //TRIM(ADJUSTL(description))// &
2406 : " files."// &
2407 : " It can be used during a Real Time calculation to print the MOs."// &
2408 : " In this case, the density corresponding to the time dependent MO is printed"// &
2409 : " instead of the wave-function.", &
2410 19678 : print_level=print_level, filename="")
2411 :
2412 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2413 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2414 : "(larger values result in smaller "// &
2415 : TRIM(ADJUSTL(description))// &
2416 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2417 : " 1 number valid for all components.", &
2418 19678 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2419 19678 : CALL section_add_keyword(print_key, keyword)
2420 19678 : CALL keyword_release(keyword)
2421 :
2422 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2423 : description="If the MO " &
2424 : //TRIM(ADJUSTL(description)) &
2425 : //" file should be written. If false, the eigenvalues are still computed."// &
2426 : " Can also be useful in combination with STM calculations", &
2427 19678 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2428 19678 : CALL section_add_keyword(print_key, keyword)
2429 19678 : CALL keyword_release(keyword)
2430 :
2431 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2432 : description="If the printkey is activated controls the number of lumos"// &
2433 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2434 19678 : default_i_val=0)
2435 19678 : CALL section_add_keyword(print_key, keyword)
2436 19678 : CALL keyword_release(keyword)
2437 :
2438 : CALL keyword_create( &
2439 : keyword, __LOCATION__, name="nhomo", &
2440 : description="If the printkey is activated controls the number of homos that dumped as "// &
2441 : TRIM(ADJUSTL(description))// &
2442 : " (-1=all),"// &
2443 : " eigenvalues are always all dumped", &
2444 19678 : default_i_val=1)
2445 19678 : CALL section_add_keyword(print_key, keyword)
2446 19678 : CALL keyword_release(keyword)
2447 :
2448 : CALL keyword_create( &
2449 : keyword, __LOCATION__, name="homo_list", &
2450 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2451 : " eigenvalues are always all dumped. It overrides nhomo.", &
2452 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2453 19678 : n_var=-1, repeats=.TRUE.)
2454 19678 : CALL section_add_keyword(print_key, keyword)
2455 19678 : CALL keyword_release(keyword)
2456 :
2457 19678 : END SUBROUTINE create_mo_section
2458 :
2459 19678 : SUBROUTINE create_e_density_section( &
2460 : print_key, section_name, description, stride_default, &
2461 : stride_usage, print_level)
2462 :
2463 : TYPE(section_type), POINTER :: print_key
2464 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2465 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2466 : INTEGER, INTENT(IN) :: print_level
2467 :
2468 : TYPE(keyword_type), POINTER :: keyword
2469 :
2470 19678 : NULLIFY (keyword)
2471 :
2472 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2473 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2474 : "the electronic density and, for LSD calculations, the spin density.", &
2475 19678 : print_level=print_level, filename="")
2476 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2477 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2478 : "(larger values result in smaller "// &
2479 : TRIM(ADJUSTL(description))// &
2480 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2481 : " 1 number valid for all components.", &
2482 19678 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2483 19678 : CALL section_add_keyword(print_key, keyword)
2484 19678 : CALL keyword_release(keyword)
2485 :
2486 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2487 : description="Which parts of the density to include. In GAPW the electronic density "// &
2488 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2489 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2490 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2491 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2492 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2493 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2494 : "only contain the valence electron density.", &
2495 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2496 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2497 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2498 : "Print (hard+soft) density. Only has an effect "// &
2499 : "if PAW atoms are present. NOTE: The total "// &
2500 : "in real space might exhibit unphysical features "// &
2501 : "like spikes due to the finite and thus "// &
2502 : "truncated g vector", &
2503 : "Print only the soft density"), &
2504 : enum_i_vals=[e_dens_total_hard_approx, &
2505 : e_dens_total_density, &
2506 : e_dens_soft_density], &
2507 19678 : default_i_val=e_dens_total_hard_approx)
2508 19678 : CALL section_add_keyword(print_key, keyword)
2509 19678 : CALL keyword_release(keyword)
2510 :
2511 19678 : END SUBROUTINE create_e_density_section
2512 :
2513 : ! **************************************************************************************************
2514 : !> \brief Helper to create ELF print sections (cube or openPMD)
2515 : !> \param print_key section handle (output)
2516 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2517 : !> \param description Either "cube" or "openPMD", for the descriptions.
2518 : !> \param stride_default default stride values
2519 : !> \param stride_usage usage string for stride
2520 : !> \param print_level print level
2521 : !> \param filename output filename (empty string for default)
2522 19678 : SUBROUTINE create_elf_print_section( &
2523 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2524 :
2525 : TYPE(section_type), POINTER :: print_key
2526 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2527 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2528 : INTEGER, INTENT(IN) :: print_level
2529 : TYPE(keyword_type), POINTER :: keyword
2530 :
2531 19678 : NULLIFY (keyword)
2532 :
2533 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2534 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2535 : " files with the electron localization function (ELF). "// &
2536 : "Note that the value of ELF is defined between 0 and 1: "// &
2537 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2538 19678 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2539 :
2540 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2541 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2542 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2543 19678 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2544 19678 : CALL section_add_keyword(print_key, keyword)
2545 19678 : CALL keyword_release(keyword)
2546 :
2547 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2548 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2549 19678 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2550 19678 : CALL section_add_keyword(print_key, keyword)
2551 19678 : CALL keyword_release(keyword)
2552 19678 : END SUBROUTINE create_elf_print_section
2553 :
2554 : ! **************************************************************************************************
2555 : !> \brief ...
2556 : !> \param print_key ...
2557 : ! **************************************************************************************************
2558 9839 : SUBROUTINE create_dos_section(print_key)
2559 :
2560 : TYPE(section_type), POINTER :: print_key
2561 :
2562 : TYPE(keyword_type), POINTER :: keyword
2563 :
2564 9839 : NULLIFY (keyword)
2565 :
2566 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2567 : description="Print Density of States (DOS) (only available states from SCF)", &
2568 9839 : print_level=debug_print_level, common_iter_levels=1, filename="")
2569 :
2570 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2571 : description="Append the DOS obtained at different iterations to the output file. "// &
2572 : "By default the file is overwritten", &
2573 : usage="APPEND", default_l_val=.FALSE., &
2574 9839 : lone_keyword_l_val=.TRUE.)
2575 9839 : CALL section_add_keyword(print_key, keyword)
2576 9839 : CALL keyword_release(keyword)
2577 :
2578 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2579 : description="Histogramm energy spacing.", &
2580 9839 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2581 9839 : CALL section_add_keyword(print_key, keyword)
2582 9839 : CALL keyword_release(keyword)
2583 :
2584 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2585 : description="Specify the number of digits used to print density and occupation", &
2586 9839 : default_i_val=4)
2587 9839 : CALL section_add_keyword(print_key, keyword)
2588 9839 : CALL keyword_release(keyword)
2589 :
2590 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2591 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2592 : "Works only for a k-point calculation", &
2593 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2594 9839 : n_var=3, type_of_var=integer_t)
2595 9839 : CALL section_add_keyword(print_key, keyword)
2596 9839 : CALL keyword_release(keyword)
2597 :
2598 9839 : END SUBROUTINE create_dos_section
2599 :
2600 : ! **************************************************************************************************
2601 : !> \brief ...
2602 : !> \param print_key ...
2603 : ! **************************************************************************************************
2604 39340 : SUBROUTINE create_pdos_section(print_key)
2605 :
2606 : TYPE(section_type), POINTER :: print_key
2607 :
2608 : TYPE(keyword_type), POINTER :: keyword
2609 : TYPE(section_type), POINTER :: subsection
2610 :
2611 39340 : NULLIFY (subsection)
2612 39340 : NULLIFY (keyword)
2613 :
2614 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2615 : description="Print out the DOS projected per kind and angular momentum ", &
2616 39340 : print_level=debug_print_level, common_iter_levels=1, filename="")
2617 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2618 : description="Print out PDOS distinguishing all angular momentum components.", &
2619 : usage="COMPONENTS", default_l_val=.FALSE., &
2620 39340 : lone_keyword_l_val=.TRUE.)
2621 39340 : CALL section_add_keyword(print_key, keyword)
2622 39340 : CALL keyword_release(keyword)
2623 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2624 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2625 : "By default the file is overwritten", &
2626 : usage="APPEND", default_l_val=.FALSE., &
2627 39340 : lone_keyword_l_val=.TRUE.)
2628 39340 : CALL section_add_keyword(print_key, keyword)
2629 39340 : CALL keyword_release(keyword)
2630 : CALL keyword_create( &
2631 : keyword, __LOCATION__, name="NLUMO", &
2632 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2633 : "CAUTION: Setting this value to be higher than the "// &
2634 : "number of states present may cause a Cholesky error."//newline// &
2635 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2636 39340 : usage="NLUMO integer", default_i_val=0)
2637 39340 : CALL section_add_keyword(print_key, keyword)
2638 39340 : CALL keyword_release(keyword)
2639 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2640 : variants=["OUT_EACH_MO"], &
2641 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2642 78680 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2643 39340 : CALL section_add_keyword(print_key, keyword)
2644 39340 : CALL keyword_release(keyword)
2645 :
2646 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2647 : description="Controls the printing of local PDOS, projected on subsets"// &
2648 : " of atoms given through lists", &
2649 39340 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2650 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2651 : description="Print out PDOS distinguishing all angular momentum components.", &
2652 : usage="COMPONENTS", default_l_val=.FALSE., &
2653 39340 : lone_keyword_l_val=.TRUE.)
2654 39340 : CALL section_add_keyword(subsection, keyword)
2655 39340 : CALL keyword_release(keyword)
2656 :
2657 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2658 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2659 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2660 39340 : n_var=-1, repeats=.TRUE.)
2661 39340 : CALL section_add_keyword(subsection, keyword)
2662 39340 : CALL keyword_release(keyword)
2663 :
2664 39340 : CALL section_add_subsection(print_key, subsection)
2665 39340 : CALL section_release(subsection)
2666 :
2667 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2668 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2669 : " the volume is defined in terms of position with respect to atoms in the lists", &
2670 39340 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2671 :
2672 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2673 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2674 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2675 39340 : n_var=-1, repeats=.TRUE.)
2676 39340 : CALL section_add_keyword(subsection, keyword)
2677 39340 : CALL keyword_release(keyword)
2678 :
2679 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2680 : description="range of positions in Cartesian direction x: all grid points within "// &
2681 : "this range from at least one atom of the list are considered", &
2682 39340 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2683 39340 : CALL section_add_keyword(subsection, keyword)
2684 39340 : CALL keyword_release(keyword)
2685 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2686 : description="range of positions in Cartesian direction y: all grid points within "// &
2687 : "this range from at least one atom of the list are considered", &
2688 39340 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2689 39340 : CALL section_add_keyword(subsection, keyword)
2690 39340 : CALL keyword_release(keyword)
2691 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2692 : description="range of positions in Cartesian direction z: all grid points within "// &
2693 : "this range from at least one atom of the list are considered", &
2694 39340 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2695 39340 : CALL section_add_keyword(subsection, keyword)
2696 39340 : CALL keyword_release(keyword)
2697 :
2698 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2699 : description="Only project states with the energy values in the given interval. "// &
2700 : "Default is all states.", &
2701 39340 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2702 39340 : CALL section_add_keyword(subsection, keyword)
2703 39340 : CALL keyword_release(keyword)
2704 :
2705 39340 : CALL section_add_subsection(print_key, subsection)
2706 39340 : CALL section_release(subsection)
2707 :
2708 39340 : END SUBROUTINE create_pdos_section
2709 :
2710 : ! **************************************************************************************************
2711 : !> \brief ...
2712 : !> \param print_key ...
2713 : ! **************************************************************************************************
2714 9839 : SUBROUTINE create_wannier_section(print_key)
2715 :
2716 : TYPE(section_type), POINTER :: print_key
2717 :
2718 : TYPE(keyword_type), POINTER :: keyword
2719 :
2720 9839 : NULLIFY (keyword)
2721 :
2722 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2723 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2724 9839 : print_level=debug_print_level, common_iter_levels=1, filename="")
2725 :
2726 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2727 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2728 : usage="SEED_NAME filename", default_c_val="wannier90", &
2729 9839 : n_var=1, type_of_var=char_t)
2730 9839 : CALL section_add_keyword(print_key, keyword)
2731 9839 : CALL keyword_release(keyword)
2732 :
2733 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2734 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2735 9839 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2736 9839 : CALL section_add_keyword(print_key, keyword)
2737 9839 : CALL keyword_release(keyword)
2738 :
2739 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2740 : variants=["ADDED_BANDS"], &
2741 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2742 19678 : default_i_val=0)
2743 9839 : CALL section_add_keyword(print_key, keyword)
2744 9839 : CALL keyword_release(keyword)
2745 :
2746 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2747 : description="List of Bands excluded in the Wannier calculation.", &
2748 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2749 9839 : type_of_var=integer_t)
2750 9839 : CALL section_add_keyword(print_key, keyword)
2751 9839 : CALL keyword_release(keyword)
2752 :
2753 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2754 : description="Number of Wannier functions to be calculated. ", &
2755 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2756 9839 : repeats=.TRUE., type_of_var=integer_t)
2757 9839 : CALL section_add_keyword(print_key, keyword)
2758 9839 : CALL keyword_release(keyword)
2759 :
2760 9839 : END SUBROUTINE create_wannier_section
2761 :
2762 : ! **************************************************************************************************
2763 : !> \brief ...
2764 : !> \param print_key ...
2765 : ! **************************************************************************************************
2766 9839 : SUBROUTINE create_stm_section(print_key)
2767 : TYPE(section_type), POINTER :: print_key
2768 :
2769 : TYPE(keyword_type), POINTER :: keyword
2770 :
2771 9839 : NULLIFY (keyword)
2772 :
2773 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2774 : description="Controls the printing of cubes for the generation of STM images.", &
2775 9839 : print_level=debug_print_level, filename="")
2776 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2777 : description="The stride (X,Y,Z) used to write the cube file "// &
2778 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2779 : " 1 number valid for all components.", &
2780 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2781 9839 : CALL section_add_keyword(print_key, keyword)
2782 9839 : CALL keyword_release(keyword)
2783 :
2784 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2785 : description="If the printkey is activated controls the number of additional lumos"// &
2786 : " that are computed to be able to reproduce STM images obtained"// &
2787 : " from positive bias (imaging unoccupied states)", &
2788 9839 : default_i_val=0)
2789 9839 : CALL section_add_keyword(print_key, keyword)
2790 9839 : CALL keyword_release(keyword)
2791 :
2792 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2793 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2794 : "Orbital densities are summed according to the bias energy. "// &
2795 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2796 : "While positive values sum states in the range [EF,EF+bias[. "// &
2797 : "If positive biases are used, sufficiently many unoccupied stated "// &
2798 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2799 9839 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2800 9839 : CALL section_add_keyword(print_key, keyword)
2801 9839 : CALL keyword_release(keyword)
2802 :
2803 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2804 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2805 : repeats=.TRUE., &
2806 : default_i_val=orb_s, &
2807 : usage="TH_TORB s dz2", &
2808 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2809 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2810 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2811 9839 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2812 9839 : CALL section_add_keyword(print_key, keyword)
2813 9839 : CALL keyword_release(keyword)
2814 :
2815 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2816 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2817 : " with STS experiments, where specific energy ranges are addressed, here"// &
2818 : " one can set a different reference energy."// &
2819 : " The energy range is anyway controlled by the BIAS", &
2820 9839 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2821 9839 : CALL section_add_keyword(print_key, keyword)
2822 9839 : CALL keyword_release(keyword)
2823 :
2824 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2825 : description="append the cube files when they already exist", &
2826 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2827 9839 : CALL section_add_keyword(print_key, keyword)
2828 9839 : CALL keyword_release(keyword)
2829 :
2830 9839 : END SUBROUTINE create_stm_section
2831 :
2832 : ! **************************************************************************************************
2833 : !> \brief ...
2834 : !> \param section ...
2835 : ! **************************************************************************************************
2836 9839 : SUBROUTINE create_wfn_mix_section(section)
2837 :
2838 : TYPE(section_type), POINTER :: section
2839 :
2840 : TYPE(keyword_type), POINTER :: keyword
2841 : TYPE(section_type), POINTER :: subsection
2842 :
2843 9839 : NULLIFY (subsection)
2844 9839 : NULLIFY (keyword)
2845 :
2846 9839 : CPASSERT(.NOT. ASSOCIATED(section))
2847 :
2848 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2849 : description="A section that allows manipulation of the MO coeffs, "// &
2850 : "e.g. for changing a ground state into an excited state. "// &
2851 : "Starting from a copy of the original MOs, changes can be made "// &
2852 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2853 : "This method is called after an SCF optimization or before an RTP run if "// &
2854 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2855 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2856 : "INITIAL_WFN=RESTART_WFN.", &
2857 9839 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2858 :
2859 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2860 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2861 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2862 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2863 : "keyword is not used.", &
2864 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2865 9839 : CALL section_add_keyword(section, keyword)
2866 9839 : CALL keyword_release(keyword)
2867 :
2868 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2869 : description="Update a result MO with with a linear combination of original MOs."// &
2870 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2871 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2872 9839 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2873 :
2874 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2875 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2876 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2877 9839 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2878 9839 : CALL section_add_keyword(subsection, keyword)
2879 9839 : CALL keyword_release(keyword)
2880 :
2881 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2882 : description="Specifies the MO according to "// &
2883 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2884 : "of MARK_STATES in MOLECULAR_STATES", &
2885 9839 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2886 9839 : CALL section_add_keyword(subsection, keyword)
2887 9839 : CALL keyword_release(keyword)
2888 :
2889 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2890 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2891 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2892 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2893 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2894 9839 : CALL section_add_keyword(subsection, keyword)
2895 9839 : CALL keyword_release(keyword)
2896 :
2897 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2898 : description="Spin of the MO (y) to be modified.", &
2899 : enum_c_vals=s2a("Alpha", "Beta"), &
2900 : enum_i_vals=[1, 2], & ! direct index in array
2901 : default_i_val=1, &
2902 9839 : enum_desc=s2a("Majority spin", "Minority spin"))
2903 9839 : CALL section_add_keyword(subsection, keyword)
2904 9839 : CALL keyword_release(keyword)
2905 :
2906 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2907 : description="Scaling factor of the result variable (a).", &
2908 9839 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2909 9839 : CALL section_add_keyword(subsection, keyword)
2910 9839 : CALL keyword_release(keyword)
2911 :
2912 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2913 : description="Index of the original MO (x). "// &
2914 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2915 : "the highest MO and to 3 for the highest MO-2. "// &
2916 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2917 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2918 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2919 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2920 : "Do not set to zero or negative values.", &
2921 9839 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2922 9839 : CALL section_add_keyword(subsection, keyword)
2923 9839 : CALL keyword_release(keyword)
2924 :
2925 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2926 : description="Specifies the MO according to "// &
2927 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2928 : "of MARK_STATES in MOLECULAR_STATES", &
2929 9839 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2930 9839 : CALL section_add_keyword(subsection, keyword)
2931 9839 : CALL keyword_release(keyword)
2932 :
2933 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2934 : description="Spin of the MO (x) to be modified.", &
2935 : enum_c_vals=s2a("Alpha", "Beta"), &
2936 : enum_i_vals=[1, 2], & ! direct index in array
2937 : default_i_val=1, &
2938 9839 : enum_desc=s2a("Majority spin", "Minority spin"))
2939 9839 : CALL section_add_keyword(subsection, keyword)
2940 9839 : CALL keyword_release(keyword)
2941 :
2942 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2943 : description="Scaling factor of the original variable (b).", &
2944 9839 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2945 9839 : CALL section_add_keyword(subsection, keyword)
2946 9839 : CALL keyword_release(keyword)
2947 :
2948 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2949 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2950 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2951 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2952 : usage="ORIG_TYPE OCCUPIED", &
2953 : default_i_val=wfn_mix_orig_occ, &
2954 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2955 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2956 : "The original MO is taken from the result of additional MOs calculated a "// &
2957 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2958 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2959 : "ORIG_EXT_FILE_NAME to define its name."), &
2960 9839 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2961 9839 : CALL section_add_keyword(subsection, keyword)
2962 9839 : CALL keyword_release(keyword)
2963 :
2964 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2965 : description="Name of the wavefunction file to read the original MO from. "// &
2966 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2967 : "If no file is specified, the run will crash. "// &
2968 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2969 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2970 : "from the SCF cycle.", &
2971 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2972 9839 : default_lc_val="EMPTY")
2973 9839 : CALL section_add_keyword(subsection, keyword)
2974 9839 : CALL keyword_release(keyword)
2975 :
2976 9839 : CALL section_add_subsection(section, subsection)
2977 9839 : CALL section_release(subsection)
2978 :
2979 9839 : END SUBROUTINE create_wfn_mix_section
2980 :
2981 : ! **************************************************************************************************
2982 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2983 : !> \param section the section to be created
2984 : !> \par History
2985 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2986 : !> \author Mohammad Hossein Bani-Hashemian
2987 : ! **************************************************************************************************
2988 9839 : SUBROUTINE create_implicit_psolver_section(section)
2989 : TYPE(section_type), POINTER :: section
2990 :
2991 : TYPE(keyword_type), POINTER :: keyword
2992 : TYPE(section_type), POINTER :: print_key
2993 :
2994 9839 : CPASSERT(.NOT. ASSOCIATED(section))
2995 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2996 : description="Controls printing of cube files for data from the implicit "// &
2997 : "(generalized) Poisson solver.", &
2998 : citations=[BaniHashemian2016], &
2999 19678 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
3000 :
3001 9839 : NULLIFY (keyword, print_key)
3002 :
3003 : ! dielectric constant function
3004 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
3005 : description="Controls the printing of a cube file with dielectric constant from "// &
3006 : "the implicit (generalized) Poisson solver.", &
3007 9839 : print_level=high_print_level, filename="")
3008 :
3009 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3010 : description="The stride (X,Y,Z) used to write the cube file "// &
3011 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3012 : " 1 number valid for all components.", &
3013 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3014 9839 : CALL section_add_keyword(print_key, keyword)
3015 9839 : CALL keyword_release(keyword)
3016 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3017 : description="append the cube files when they already exist", &
3018 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3019 9839 : CALL section_add_keyword(print_key, keyword)
3020 9839 : CALL keyword_release(keyword)
3021 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3022 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3023 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3024 9839 : CALL section_add_keyword(print_key, keyword)
3025 9839 : CALL keyword_release(keyword)
3026 :
3027 9839 : CALL section_add_subsection(section, print_key)
3028 9839 : CALL section_release(print_key)
3029 :
3030 : ! dirichlet type constraints
3031 : CALL cp_print_key_section_create( &
3032 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3033 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3034 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3035 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3036 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3037 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3038 : " switched off.", &
3039 9839 : print_level=high_print_level, filename="")
3040 :
3041 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3042 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3043 : "generates cube files as many as the total number of tiles.", &
3044 : usage="TILE_CUBES <logical>", &
3045 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3046 9839 : CALL section_add_keyword(print_key, keyword)
3047 9839 : CALL keyword_release(keyword)
3048 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3049 : description="The stride (X,Y,Z) used to write the cube file "// &
3050 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3051 : " 1 number valid for all components.", &
3052 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3053 9839 : CALL section_add_keyword(print_key, keyword)
3054 9839 : CALL keyword_release(keyword)
3055 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3056 : description="append the cube files when they already exist", &
3057 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3058 9839 : CALL section_add_keyword(print_key, keyword)
3059 9839 : CALL keyword_release(keyword)
3060 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3061 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3062 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3063 9839 : CALL section_add_keyword(print_key, keyword)
3064 9839 : CALL keyword_release(keyword)
3065 :
3066 9839 : CALL section_add_subsection(section, print_key)
3067 9839 : CALL section_release(print_key)
3068 :
3069 : ! charge introduced by Lagrange multipliers
3070 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3071 : description="Controls the printing of cube files with penalty charges induced to "// &
3072 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3073 9839 : print_level=high_print_level, filename="")
3074 :
3075 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3076 : description="The stride (X,Y,Z) used to write the cube file "// &
3077 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3078 : " 1 number valid for all components.", &
3079 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3080 9839 : CALL section_add_keyword(print_key, keyword)
3081 9839 : CALL keyword_release(keyword)
3082 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3083 : description="append the cube files when they already exist", &
3084 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3085 9839 : CALL section_add_keyword(print_key, keyword)
3086 9839 : CALL keyword_release(keyword)
3087 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3088 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3089 9839 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3090 9839 : CALL section_add_keyword(print_key, keyword)
3091 9839 : CALL keyword_release(keyword)
3092 :
3093 9839 : CALL section_add_subsection(section, print_key)
3094 9839 : CALL section_release(print_key)
3095 :
3096 9839 : END SUBROUTINE create_implicit_psolver_section
3097 :
3098 : ! **************************************************************************************************
3099 : !> \brief creates the interpolation section for the periodic QM/MM
3100 : !> \param section ...
3101 : !> \author tlaino
3102 : ! **************************************************************************************************
3103 9839 : SUBROUTINE create_gspace_interp_section(section)
3104 : TYPE(section_type), POINTER :: section
3105 :
3106 : TYPE(keyword_type), POINTER :: keyword
3107 : TYPE(section_type), POINTER :: print_key
3108 :
3109 9839 : CPASSERT(.NOT. ASSOCIATED(section))
3110 : CALL section_create(section, __LOCATION__, name="interpolator", &
3111 : description="controls the interpolation for the G-space term", &
3112 9839 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3113 :
3114 9839 : NULLIFY (keyword, print_key)
3115 :
3116 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3117 : description="the approximate inverse to use to get the starting point"// &
3118 : " for the linear solver of the spline3 methods", &
3119 : usage="aint_precond copy", &
3120 : default_i_val=precond_spl3_aint, &
3121 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3122 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3123 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3124 9839 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3125 9839 : CALL section_add_keyword(section, keyword)
3126 9839 : CALL keyword_release(keyword)
3127 :
3128 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3129 : description="The preconditioner used"// &
3130 : " for the linear solver of the spline3 methods", &
3131 : usage="precond copy", &
3132 : default_i_val=precond_spl3_3, &
3133 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3134 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3135 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3136 9839 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3137 9839 : CALL section_add_keyword(section, keyword)
3138 9839 : CALL keyword_release(keyword)
3139 :
3140 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3141 : description="accuracy on the solution for spline3 the interpolators", &
3142 9839 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3143 9839 : CALL section_add_keyword(section, keyword)
3144 9839 : CALL keyword_release(keyword)
3145 :
3146 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3147 : description="accuracy on the residual for spline3 the interpolators", &
3148 9839 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3149 9839 : CALL section_add_keyword(section, keyword)
3150 9839 : CALL keyword_release(keyword)
3151 :
3152 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3153 : variants=['maxiter'], &
3154 : description="the maximum number of iterations", &
3155 19678 : usage="max_iter 200", default_i_val=100)
3156 9839 : CALL section_add_keyword(section, keyword)
3157 9839 : CALL keyword_release(keyword)
3158 :
3159 9839 : NULLIFY (print_key)
3160 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3161 : description="if convergence information about the linear solver"// &
3162 : " of the spline methods should be printed", &
3163 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3164 : each_iter_values=[10], filename="__STD_OUT__", &
3165 9839 : add_last=add_last_numeric)
3166 9839 : CALL section_add_subsection(section, print_key)
3167 9839 : CALL section_release(print_key)
3168 :
3169 9839 : END SUBROUTINE create_gspace_interp_section
3170 :
3171 : END MODULE input_cp2k_print_dft
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