Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE kpoint_mo_dump, ONLY: mokp_overlap_gto, mokp_overlap_matrix
154 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
155 : do_pw_grid_blocked_free, &
156 : do_pw_grid_blocked_true
157 : USE pw_spline_utils, ONLY: no_precond, &
158 : precond_spl3_1, &
159 : precond_spl3_2, &
160 : precond_spl3_3, &
161 : precond_spl3_aint, &
162 : precond_spl3_aint2
163 : USE qs_density_mixing_types, ONLY: create_mixing_section
164 : USE qs_fb_input, ONLY: create_filtermatrix_section
165 : USE qs_mom_types, ONLY: create_mom_section
166 : USE string_utilities, ONLY: newline, &
167 : s2a
168 :
169 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_get_default_extension
170 :
171 : #include "./base/base_uses.f90"
172 :
173 : IMPLICIT NONE
174 : PRIVATE
175 :
176 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
177 :
178 : PUBLIC :: create_print_dft_section, create_pdos_section
179 :
180 : CONTAINS
181 :
182 : ! **************************************************************************************************
183 : !> \brief Create the print dft section
184 : !> \param section the section to create
185 : !> \author teo
186 : ! **************************************************************************************************
187 9560 : 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 9560 : CPASSERT(.NOT. ASSOCIATED(section))
194 : CALL section_create(section, __LOCATION__, name="PRINT", &
195 : description="Section of possible print options in DFT code.", &
196 9560 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
197 :
198 9560 : 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 9560 : print_level=silent_print_level, filename="__STD_OUT__")
203 9560 : CALL section_add_subsection(section, print_key)
204 9560 : 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 9560 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
209 9560 : CALL section_add_subsection(section, print_key)
210 9560 : 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 9560 : print_level=high_print_level, filename="__STD_OUT__")
215 9560 : CALL section_add_subsection(section, print_key)
216 9560 : 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 9560 : 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 9560 : default_i_val=6)
225 9560 : CALL section_add_keyword(print_key, keyword)
226 9560 : CALL keyword_release(keyword)
227 :
228 9560 : CALL section_add_subsection(section, print_key)
229 9560 : 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 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
241 9560 : CALL section_add_keyword(print_key, keyword)
242 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
251 9560 : CALL section_add_keyword(print_key, keyword)
252 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
261 9560 : CALL section_add_keyword(print_key, keyword)
262 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
270 9560 : CALL section_add_keyword(print_key, keyword)
271 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
280 9560 : CALL section_add_keyword(print_key, keyword)
281 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
289 9560 : CALL section_add_keyword(print_key, keyword)
290 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
298 9560 : CALL section_add_keyword(print_key, keyword)
299 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
308 9560 : CALL section_add_keyword(print_key, keyword)
309 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
318 9560 : CALL section_add_keyword(print_key, keyword)
319 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
327 9560 : CALL section_add_keyword(print_key, keyword)
328 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
336 9560 : CALL section_add_keyword(print_key, keyword)
337 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
344 9560 : CALL section_add_keyword(print_key, keyword)
345 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
353 9560 : CALL section_add_keyword(print_key, keyword)
354 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
362 9560 : CALL section_add_keyword(print_key, keyword)
363 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
371 9560 : CALL section_add_keyword(print_key, keyword)
372 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
380 9560 : CALL section_add_keyword(print_key, keyword)
381 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
389 9560 : CALL section_add_keyword(print_key, keyword)
390 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
398 9560 : CALL section_add_keyword(print_key, keyword)
399 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
407 9560 : CALL section_add_keyword(print_key, keyword)
408 9560 : 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 9560 : lone_keyword_l_val=.TRUE.)
416 9560 : CALL section_add_keyword(print_key, keyword)
417 9560 : CALL keyword_release(keyword)
418 :
419 9560 : CALL section_add_subsection(section, print_key)
420 9560 : 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 9560 : print_level=high_print_level, filename="__STD_OUT__")
426 9560 : CALL section_add_subsection(section, print_key)
427 9560 : 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 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 9560 : CALL section_add_keyword(print_key, keyword)
436 9560 : 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 9560 : default_i_val=6)
440 9560 : CALL section_add_keyword(print_key, keyword)
441 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 9560 : CALL section_add_keyword(print_key, keyword)
446 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
450 9560 : CALL section_add_keyword(print_key, keyword)
451 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9560 : CALL section_add_keyword(print_key, keyword)
457 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
461 9560 : CALL section_add_keyword(print_key, keyword)
462 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
468 9560 : CALL section_add_keyword(print_key, keyword)
469 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 9560 : CALL section_add_keyword(print_key, keyword)
474 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 9560 : CALL section_add_keyword(print_key, keyword)
479 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
483 9560 : CALL section_add_keyword(print_key, keyword)
484 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
489 9560 : CALL section_add_keyword(print_key, keyword)
490 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
495 9560 : CALL section_add_keyword(print_key, keyword)
496 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 9560 : CALL section_add_keyword(print_key, keyword)
502 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
506 9560 : CALL section_add_keyword(print_key, keyword)
507 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
511 9560 : CALL section_add_keyword(print_key, keyword)
512 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 9560 : CALL section_add_keyword(print_key, keyword)
517 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
521 9560 : CALL section_add_keyword(print_key, keyword)
522 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
526 9560 : CALL section_add_keyword(print_key, keyword)
527 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
532 9560 : CALL section_add_keyword(print_key, keyword)
533 9560 : CALL keyword_release(keyword)
534 9560 : CALL section_add_subsection(section, print_key)
535 9560 : 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 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
549 9560 : CALL section_add_keyword(print_key, keyword)
550 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
555 9560 : CALL section_add_keyword(print_key, keyword)
556 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
561 9560 : CALL section_add_keyword(print_key, keyword)
562 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
567 9560 : CALL section_add_keyword(print_key, keyword)
568 9560 : 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 38240 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
577 9560 : CALL section_add_keyword(print_key, keyword)
578 9560 : 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 9560 : default_i_val=6)
582 9560 : CALL section_add_keyword(print_key, keyword)
583 9560 : 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 9560 : usage="MO_INDEX_RANGE 10 15")
595 9560 : CALL section_add_keyword(print_key, keyword)
596 9560 : CALL keyword_release(keyword)
597 9560 : CALL section_add_subsection(section, print_key)
598 9560 : 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 9560 : 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 9560 : default_i_val=1)
610 9560 : CALL section_add_keyword(print_key, keyword)
611 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
616 9560 : CALL section_add_keyword(print_key, keyword)
617 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
622 9560 : CALL section_add_keyword(print_key, keyword)
623 9560 : 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 9560 : default_i_val=3)
628 9560 : CALL section_add_keyword(print_key, keyword)
629 9560 : 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 9560 : enum_i_vals=[gto_cartesian, gto_spherical])
638 9560 : CALL section_add_keyword(print_key, keyword)
639 9560 : 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 9560 : default_i_val=0)
649 9560 : CALL section_add_keyword(print_key, keyword)
650 9560 : CALL keyword_release(keyword)
651 9560 : CALL section_add_subsection(section, print_key)
652 9560 : 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 9560 : 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 9560 : default_i_val=1)
668 9560 : CALL section_add_keyword(print_key, keyword)
669 9560 : 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 9560 : default_i_val=9)
674 9560 : CALL section_add_keyword(print_key, keyword)
675 9560 : 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 9560 : enum_i_vals=[mokp_overlap_gto, mokp_overlap_matrix])
685 9560 : CALL section_add_keyword(print_key, keyword)
686 9560 : CALL keyword_release(keyword)
687 9560 : CALL section_add_subsection(section, print_key)
688 9560 : CALL section_release(print_key)
689 :
690 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
694 9560 : CALL section_add_keyword(print_key, keyword)
695 9560 : 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 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
699 9560 : CALL section_add_keyword(print_key, keyword)
700 9560 : CALL keyword_release(keyword)
701 9560 : CALL section_add_subsection(section, print_key)
702 9560 : CALL section_release(print_key)
703 :
704 : CALL create_mo_section( &
705 9560 : print_key, "MO_OPENPMD", "openPMD", [1, 1, 1], "STRIDE 2 2 2", debug_print_level + 1, "write_openpmd")
706 9560 : CALL add_generic_openpmd_arguments(print_key)
707 9560 : CALL section_add_subsection(section, print_key)
708 9560 : CALL section_release(print_key)
709 :
710 9560 : CALL create_stm_section(print_key)
711 9560 : CALL section_add_subsection(section, print_key)
712 9560 : CALL section_release(print_key)
713 :
714 9560 : CALL create_wfn_mix_section(subsection)
715 9560 : CALL section_add_subsection(section, subsection)
716 9560 : CALL section_release(subsection)
717 :
718 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
719 : description="Write a TREXIO file to disk.", &
720 9560 : 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 9560 : type_of_var=char_t)
725 9560 : CALL section_add_keyword(subsection, keyword)
726 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
730 9560 : CALL section_add_keyword(subsection, keyword)
731 9560 : CALL keyword_release(keyword)
732 9560 : CALL section_add_subsection(section, subsection)
733 9560 : 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 9560 : 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 9560 : print_level=debug_print_level, filename="__STD_OUT__")
742 9560 : CALL section_add_subsection(subsection, print_key)
743 9560 : 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 9560 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
747 9560 : CALL section_add_subsection(subsection, print_key)
748 9560 : CALL section_release(print_key)
749 9560 : CALL section_add_subsection(section, subsection)
750 9560 : 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 9560 : print_level=medium_print_level, filename="__STD_OUT__")
755 9560 : CALL section_add_subsection(section, print_key)
756 9560 : 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 9560 : print_level=medium_print_level, filename="__STD_OUT__")
761 9560 : CALL section_add_subsection(section, print_key)
762 9560 : CALL section_release(print_key)
763 :
764 9560 : NULLIFY (subsection)
765 9560 : CALL create_bandstructure_section(subsection)
766 9560 : CALL section_add_subsection(section, subsection)
767 9560 : 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 9560 : 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 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
776 9560 : CALL section_add_keyword(print_key, keyword)
777 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
781 9560 : CALL section_add_keyword(print_key, keyword)
782 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
786 9560 : CALL section_add_keyword(print_key, keyword)
787 9560 : CALL keyword_release(keyword)
788 9560 : CALL section_add_subsection(section, print_key)
789 9560 : 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 9560 : debug_print_level + 1)
798 9560 : CALL add_generic_openpmd_arguments(print_key)
799 9560 : CALL section_add_subsection(section, print_key)
800 9560 : CALL section_release(print_key)
801 :
802 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
806 9560 : CALL section_add_keyword(print_key, keyword)
807 9560 : 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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
817 9560 : CALL section_add_keyword(print_key, keyword)
818 9560 : 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 9560 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
823 9560 : CALL section_add_keyword(print_key, keyword)
824 9560 : CALL keyword_release(keyword)
825 :
826 9560 : CALL section_add_subsection(section, print_key)
827 9560 : 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 9560 : 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 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
845 9560 : CALL section_add_keyword(print_key, keyword)
846 9560 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
849 : description="append the cube files when they already exist", &
850 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
851 9560 : CALL section_add_keyword(print_key, keyword)
852 9560 : 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 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
857 9560 : CALL section_add_keyword(print_key, keyword)
858 9560 : CALL keyword_release(keyword)
859 :
860 9560 : CALL section_add_subsection(section, print_key)
861 9560 : 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 9560 : 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 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
874 9560 : CALL section_add_keyword(print_key, keyword)
875 9560 : CALL keyword_release(keyword)
876 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
877 : description="append the cube files when they already exist", &
878 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
879 9560 : CALL section_add_keyword(print_key, keyword)
880 9560 : 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 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
884 9560 : CALL section_add_keyword(print_key, keyword)
885 9560 : CALL keyword_release(keyword)
886 :
887 9560 : CALL section_add_subsection(section, print_key)
888 9560 : 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 9560 : 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 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
899 9560 : CALL section_add_keyword(print_key, keyword)
900 9560 : CALL keyword_release(keyword)
901 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
902 : description="append the cube files when they already exist", &
903 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
904 9560 : CALL section_add_keyword(print_key, keyword)
905 9560 : 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 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
909 9560 : CALL section_add_keyword(print_key, keyword)
910 9560 : CALL keyword_release(keyword)
911 9560 : CALL section_add_subsection(section, print_key)
912 9560 : 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 19120 : 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 9560 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
926 9560 : CALL section_add_keyword(print_key, keyword)
927 9560 : 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 9560 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
933 9560 : CALL section_add_keyword(print_key, keyword)
934 9560 : 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 9560 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
940 9560 : CALL section_add_keyword(print_key, keyword)
941 9560 : 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 9560 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
947 9560 : CALL section_add_keyword(print_key, keyword)
948 9560 : 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 9560 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
954 9560 : CALL section_add_keyword(print_key, keyword)
955 9560 : 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 9560 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
963 9560 : CALL section_add_keyword(print_key, keyword)
964 9560 : 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 9560 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
974 9560 : CALL section_add_keyword(print_key, keyword)
975 9560 : CALL keyword_release(keyword)
976 :
977 9560 : CALL section_add_subsection(section, print_key)
978 9560 : CALL section_release(print_key)
979 :
980 : ! Voronoi Integration via LibVori
981 9560 : CALL create_print_voronoi_section(print_key)
982 9560 : CALL section_add_subsection(section, print_key)
983 9560 : CALL section_release(print_key)
984 :
985 : ! cube files for data generated by the implicit (generalized) Poisson solver
986 9560 : CALL create_implicit_psolver_section(subsection)
987 9560 : CALL section_add_subsection(section, subsection)
988 9560 : 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 9560 : 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 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1001 9560 : CALL section_add_keyword(print_key, keyword)
1002 9560 : CALL keyword_release(keyword)
1003 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1004 : description="append the cube files when they already exist", &
1005 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1006 9560 : CALL section_add_keyword(print_key, keyword)
1007 9560 : CALL keyword_release(keyword)
1008 :
1009 9560 : CALL section_add_subsection(section, print_key)
1010 9560 : 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 9560 : 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 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1022 9560 : CALL section_add_keyword(print_key, keyword)
1023 9560 : CALL keyword_release(keyword)
1024 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1025 : description="append the cube files when they already exist", &
1026 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1027 9560 : CALL section_add_keyword(print_key, keyword)
1028 9560 : 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 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1032 9560 : CALL section_add_keyword(print_key, keyword)
1033 9560 : CALL keyword_release(keyword)
1034 :
1035 9560 : CALL section_add_subsection(section, print_key)
1036 9560 : CALL section_release(print_key)
1037 :
1038 : CALL create_elf_print_section(print_key, "ELF_CUBE", &
1039 : "cube", &
1040 9560 : [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 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1044 9560 : CALL section_add_keyword(print_key, keyword)
1045 9560 : CALL keyword_release(keyword)
1046 :
1047 9560 : CALL section_add_subsection(section, print_key)
1048 9560 : CALL section_release(print_key)
1049 :
1050 : CALL create_elf_print_section(print_key, "ELF_OPENPMD", &
1051 : "openPMD", &
1052 9560 : [1, 1, 1], "STRIDE 1 1 1", debug_print_level + 1, "")
1053 9560 : CALL add_generic_openpmd_arguments(print_key)
1054 9560 : CALL section_add_subsection(section, print_key)
1055 9560 : 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.", &
1061 9560 : print_level=debug_print_level, filename="")
1062 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1063 : description="The stride (X,Y,Z) used to write the cube file "// &
1064 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1065 : " 1 number valid for all components.", &
1066 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1067 9560 : CALL section_add_keyword(print_key, keyword)
1068 9560 : CALL keyword_release(keyword)
1069 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1070 : description="append the cube files when they already exist", &
1071 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1072 9560 : CALL section_add_keyword(print_key, keyword)
1073 9560 : CALL keyword_release(keyword)
1074 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1075 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1076 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1077 9560 : CALL section_add_keyword(print_key, keyword)
1078 9560 : CALL keyword_release(keyword)
1079 :
1080 9560 : CALL section_add_subsection(section, print_key)
1081 9560 : CALL section_release(print_key)
1082 :
1083 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1084 : description="Controls the printing of cube files with the local"// &
1085 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1086 : " Meta and hybrid functionals are not possible.", &
1087 9560 : print_level=debug_print_level, filename="")
1088 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1089 : description="The stride (X,Y,Z) used to write the cube file "// &
1090 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1091 : " 1 number valid for all components.", &
1092 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1093 9560 : CALL section_add_keyword(print_key, keyword)
1094 9560 : CALL keyword_release(keyword)
1095 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1096 : description="append the cube files when they already exist", &
1097 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1098 9560 : CALL section_add_keyword(print_key, keyword)
1099 9560 : CALL keyword_release(keyword)
1100 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
1101 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
1102 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
1103 9560 : CALL section_add_keyword(print_key, keyword)
1104 9560 : CALL keyword_release(keyword)
1105 :
1106 9560 : CALL section_add_subsection(section, print_key)
1107 9560 : CALL section_release(print_key)
1108 :
1109 9560 : CALL create_dos_section(print_key)
1110 9560 : CALL section_add_subsection(section, print_key)
1111 9560 : CALL section_release(print_key)
1112 :
1113 9560 : CALL create_pdos_section(print_key)
1114 9560 : CALL section_add_subsection(section, print_key)
1115 9560 : CALL section_release(print_key)
1116 :
1117 9560 : CALL create_wannier_section(print_key)
1118 9560 : CALL section_add_subsection(section, print_key)
1119 9560 : CALL section_release(print_key)
1120 :
1121 : !Printing of Moments
1122 9560 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1123 : CALL keyword_create( &
1124 : keyword, __LOCATION__, &
1125 : name="MAX_MOMENT", &
1126 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1127 : usage="MAX_MOMENT {integer}", &
1128 : repeats=.FALSE., &
1129 : n_var=1, &
1130 : type_of_var=integer_t, &
1131 9560 : default_i_val=1)
1132 9560 : CALL section_add_keyword(print_key, keyword)
1133 9560 : CALL keyword_release(keyword)
1134 : CALL keyword_create(keyword, __LOCATION__, &
1135 : name="MAGNETIC", &
1136 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1137 : usage="MAGNETIC yes", &
1138 : repeats=.FALSE., &
1139 : n_var=1, &
1140 : default_l_val=.FALSE., &
1141 9560 : lone_keyword_l_val=.TRUE.)
1142 9560 : CALL section_add_keyword(print_key, keyword)
1143 9560 : CALL keyword_release(keyword)
1144 : CALL keyword_create(keyword, __LOCATION__, &
1145 : name="VEL_REPRS", &
1146 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1147 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1148 : usage="VEL_REPRS yes", &
1149 : repeats=.FALSE., &
1150 : n_var=1, &
1151 : default_l_val=.FALSE., &
1152 9560 : lone_keyword_l_val=.TRUE.)
1153 9560 : CALL section_add_keyword(print_key, keyword)
1154 9560 : CALL keyword_release(keyword)
1155 : CALL keyword_create(keyword, __LOCATION__, &
1156 : name="COM_NL", &
1157 : description="Include non local commutator for velocity representations. "// &
1158 : "Necessary for origin independent results.", &
1159 : usage="COM_NL yes", &
1160 : repeats=.FALSE., &
1161 : n_var=1, &
1162 : default_l_val=.FALSE., &
1163 9560 : lone_keyword_l_val=.TRUE.)
1164 9560 : CALL section_add_keyword(print_key, keyword)
1165 9560 : CALL keyword_release(keyword)
1166 : CALL keyword_create(keyword, __LOCATION__, &
1167 : name="SECOND_REFERENCE_POINT", &
1168 : description="Use second reference point", &
1169 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1170 : repeats=.FALSE., &
1171 : n_var=1, &
1172 : default_l_val=.FALSE., &
1173 9560 : lone_keyword_l_val=.TRUE.)
1174 9560 : CALL section_add_keyword(print_key, keyword)
1175 9560 : CALL keyword_release(keyword)
1176 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1177 : variants=s2a("REF_2"), &
1178 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1179 : usage="REFERENCE_2 COM", &
1180 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1181 : enum_desc=s2a("Use Center of Mass", &
1182 : "Use Center of Atomic Charges", &
1183 : "Use User Defined Point (Keyword:REF_POINT)", &
1184 : "Use Origin of Coordinate System"), &
1185 : enum_i_vals=[use_mom_ref_com, &
1186 : use_mom_ref_coac, &
1187 : use_mom_ref_user, &
1188 : use_mom_ref_zero], &
1189 9560 : default_i_val=use_mom_ref_zero)
1190 9560 : CALL section_add_keyword(print_key, keyword)
1191 9560 : CALL keyword_release(keyword)
1192 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1193 : variants=s2a("REF_POINT_2"), &
1194 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1195 : usage="REFERENCE_POINT_2 x y z", &
1196 : repeats=.FALSE., &
1197 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1198 : type_of_var=real_t, &
1199 9560 : unit_str='bohr')
1200 9560 : CALL section_add_keyword(print_key, keyword)
1201 9560 : CALL keyword_release(keyword)
1202 : CALL keyword_create(keyword, __LOCATION__, name="MAX_NMO", &
1203 : description="Maximum number of molecular orbitals closest to the Fermi "// &
1204 : "level for which dipole matrix elements and Berry curvatures are printed "// &
1205 : "per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.", &
1206 : usage="MAX_NMO {integer}", &
1207 : repeats=.FALSE., &
1208 : n_var=1, default_i_val=10, &
1209 9560 : type_of_var=integer_t)
1210 9560 : CALL section_add_keyword(print_key, keyword)
1211 9560 : CALL keyword_release(keyword)
1212 9560 : CALL create_kpoint_set_section(subsection)
1213 9560 : CALL section_add_subsection(print_key, subsection)
1214 9560 : CALL section_release(subsection)
1215 9560 : CALL create_kpoints_section(subsection)
1216 9560 : CALL section_add_subsection(print_key, subsection)
1217 9560 : CALL section_release(subsection)
1218 9560 : CALL section_add_subsection(section, print_key)
1219 9560 : CALL section_release(print_key)
1220 :
1221 : ! Mulliken population analysis
1222 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1223 : description="Controls the printing of the Mulliken (spin) population analysis", &
1224 : print_level=medium_print_level, filename="__STD_OUT__", &
1225 9560 : common_iter_levels=1)
1226 : CALL keyword_create( &
1227 : keyword, __LOCATION__, &
1228 : name="PRINT_GOP", &
1229 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1230 : "and net charges", &
1231 : usage="PRINT_GOP yes", &
1232 : repeats=.FALSE., &
1233 : n_var=1, &
1234 : default_l_val=.FALSE., &
1235 9560 : lone_keyword_l_val=.TRUE.)
1236 9560 : CALL section_add_keyword(print_key, keyword)
1237 9560 : CALL keyword_release(keyword)
1238 : CALL keyword_create( &
1239 : keyword, __LOCATION__, &
1240 : name="PRINT_ALL", &
1241 : description="Print all information including the full net AO and overlap population matrix", &
1242 : usage="PRINT_ALL yes", &
1243 : repeats=.FALSE., &
1244 : n_var=1, &
1245 : default_l_val=.FALSE., &
1246 9560 : lone_keyword_l_val=.TRUE.)
1247 9560 : CALL section_add_keyword(print_key, keyword)
1248 9560 : CALL keyword_release(keyword)
1249 9560 : CALL section_add_subsection(section, print_key)
1250 9560 : CALL section_release(print_key)
1251 :
1252 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1253 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1254 : description="Controls the printing of the Lowdin (spin) population analysis", &
1255 : print_level=high_print_level, filename="__STD_OUT__", &
1256 9560 : common_iter_levels=1)
1257 : CALL keyword_create( &
1258 : keyword, __LOCATION__, &
1259 : name="PRINT_GOP", &
1260 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1261 : usage="PRINT_GOP yes", &
1262 : repeats=.FALSE., &
1263 : n_var=1, &
1264 : default_l_val=.FALSE., &
1265 9560 : lone_keyword_l_val=.TRUE.)
1266 9560 : CALL section_add_keyword(print_key, keyword)
1267 9560 : CALL keyword_release(keyword)
1268 : CALL keyword_create( &
1269 : keyword, __LOCATION__, &
1270 : name="PRINT_ALL", &
1271 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1272 : usage="PRINT_ALL yes", &
1273 : repeats=.FALSE., &
1274 : n_var=1, &
1275 : default_l_val=.FALSE., &
1276 9560 : lone_keyword_l_val=.TRUE.)
1277 9560 : CALL section_add_keyword(print_key, keyword)
1278 9560 : CALL keyword_release(keyword)
1279 9560 : CALL section_add_subsection(section, print_key)
1280 9560 : CALL section_release(print_key)
1281 :
1282 : ! Hirshfeld population analysis
1283 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1284 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1285 : print_level=medium_print_level, filename="__STD_OUT__", &
1286 9560 : common_iter_levels=1)
1287 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1288 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1289 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1290 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1291 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1292 9560 : CALL section_add_keyword(print_key, keyword)
1293 9560 : CALL keyword_release(keyword)
1294 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1295 : description="Type of shape function used for Hirshfeld partitioning.", &
1296 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1297 : default_i_val=shape_function_gaussian, &
1298 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1299 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1300 : "Atomic density expanded in multiple Gaussians"), &
1301 9560 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1302 9560 : CALL section_add_keyword(print_key, keyword)
1303 9560 : CALL keyword_release(keyword)
1304 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1305 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1306 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1307 : default_i_val=ref_charge_atomic, &
1308 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1309 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1310 9560 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1311 9560 : CALL section_add_keyword(print_key, keyword)
1312 9560 : CALL keyword_release(keyword)
1313 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1314 : description="Use user defined radii to generate Gaussians."// &
1315 : " These radii are defined by the keyword ATOMIC_RADII", &
1316 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1317 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1318 9560 : CALL section_add_keyword(print_key, keyword)
1319 9560 : CALL keyword_release(keyword)
1320 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1321 : description="Defines custom radii to setup the spherical Gaussians.", &
1322 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1323 : unit_str="angstrom", &
1324 9560 : type_of_var=real_t, n_var=-1)
1325 9560 : CALL section_add_keyword(print_key, keyword)
1326 9560 : CALL keyword_release(keyword)
1327 9560 : CALL section_add_subsection(section, print_key)
1328 9560 : CALL section_release(print_key)
1329 :
1330 : ! Print EEQ Charges
1331 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1332 : description="Controls the printing of the EEQ charges", &
1333 : print_level=debug_print_level, filename="__STD_OUT__", &
1334 : common_iter_levels=1, &
1335 38240 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1336 9560 : CALL section_add_subsection(section, print_key)
1337 9560 : CALL section_release(print_key)
1338 :
1339 : ! MAO (modified atomic orbital) analysis
1340 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1341 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1342 : print_level=debug_print_level, filename="__STD_OUT__", &
1343 : common_iter_levels=1, &
1344 28680 : citations=[Heinzmann1976, Ehrhardt1985])
1345 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1346 : description="Threshold for matrix elements in MAO determination.", &
1347 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1348 9560 : default_r_val=1.e-8_dp, type_of_var=real_t)
1349 9560 : CALL section_add_keyword(print_key, keyword)
1350 9560 : CALL keyword_release(keyword)
1351 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1352 : description="Basis set used to construct MAO's.", &
1353 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1354 : default_i_val=mao_basis_orb, &
1355 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1356 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1357 : "Read external basis (MAO)"), &
1358 9560 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1359 9560 : CALL section_add_keyword(print_key, keyword)
1360 9560 : CALL keyword_release(keyword)
1361 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1362 : description="Print out MAO reference basis.", &
1363 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1364 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1365 9560 : CALL section_add_keyword(print_key, keyword)
1366 9560 : CALL keyword_release(keyword)
1367 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1368 : description="Threshold for gradient in MAO optimization.", &
1369 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1370 9560 : default_r_val=1.e-4_dp, type_of_var=real_t)
1371 9560 : CALL section_add_keyword(print_key, keyword)
1372 9560 : CALL keyword_release(keyword)
1373 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1374 : description="Threshold for electron defect in MAO optimization.", &
1375 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1376 9560 : default_r_val=1.e-3_dp, type_of_var=real_t)
1377 9560 : CALL section_add_keyword(print_key, keyword)
1378 9560 : CALL keyword_release(keyword)
1379 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1380 : description="Maximum allowed iterations for MAO optimization.", &
1381 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1382 9560 : default_i_val=0, type_of_var=integer_t)
1383 9560 : CALL section_add_keyword(print_key, keyword)
1384 9560 : CALL keyword_release(keyword)
1385 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1386 : description="Neglect 3 atom terms in MAO analysis.", &
1387 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1388 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1389 9560 : CALL section_add_keyword(print_key, keyword)
1390 9560 : CALL keyword_release(keyword)
1391 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1392 : description="Threshold for printing of AB shared electron numbers.", &
1393 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1394 9560 : default_r_val=1.e-2_dp, type_of_var=real_t)
1395 9560 : CALL section_add_keyword(print_key, keyword)
1396 9560 : CALL keyword_release(keyword)
1397 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1398 : description="Threshold for printing of ABC shared electron numbers.", &
1399 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1400 9560 : default_r_val=1.e-5_dp, type_of_var=real_t)
1401 9560 : CALL section_add_keyword(print_key, keyword)
1402 9560 : CALL keyword_release(keyword)
1403 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1404 : description="Calculate atomic contributions to the unassigned charge.", &
1405 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1406 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1407 9560 : CALL section_add_keyword(print_key, keyword)
1408 9560 : CALL keyword_release(keyword)
1409 9560 : CALL section_add_subsection(section, print_key)
1410 9560 : CALL section_release(print_key)
1411 :
1412 : !Minimal localized basis analysis
1413 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1414 : description="Controls the printing of the minimal localized basis analysis", &
1415 : print_level=debug_print_level, filename="__STD_OUT__", &
1416 : common_iter_levels=1, &
1417 19120 : citations=[Lu2004])
1418 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1419 : description="Threshold for matrix elements in basis determination.", &
1420 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1421 9560 : default_r_val=1.e-8_dp, type_of_var=real_t)
1422 9560 : CALL section_add_keyword(print_key, keyword)
1423 9560 : CALL keyword_release(keyword)
1424 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1425 : description="Orthogonalize the localized minimal basis.", &
1426 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1427 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1428 9560 : CALL section_add_keyword(print_key, keyword)
1429 9560 : CALL keyword_release(keyword)
1430 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1431 : description="Calculate Mayer Bond Orders.", &
1432 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1433 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1434 9560 : CALL section_add_keyword(print_key, keyword)
1435 9560 : CALL keyword_release(keyword)
1436 :
1437 9560 : NULLIFY (sub_print_key)
1438 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1439 : description="Write the minimal basis on Cube files.", &
1440 9560 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1441 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1442 : description="The stride (X,Y,Z) used to write the cube file "// &
1443 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1444 : " 1 number valid for all components.", &
1445 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1446 9560 : CALL section_add_keyword(sub_print_key, keyword)
1447 9560 : CALL keyword_release(keyword)
1448 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1449 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1450 : "This keyword can be repeated several times "// &
1451 : "(useful if you have to specify many indexes).", &
1452 : usage="ATOM_LIST 1 2", &
1453 9560 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1454 9560 : CALL section_add_keyword(sub_print_key, keyword)
1455 9560 : CALL keyword_release(keyword)
1456 9560 : CALL section_add_subsection(print_key, sub_print_key)
1457 9560 : CALL section_release(sub_print_key)
1458 :
1459 9560 : NULLIFY (sub_print_key)
1460 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1461 : description="Write the minimal basis in Molden file format, for visualisation.", &
1462 9560 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1463 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1464 : description="Unit for coordinates and cell in the MOLDEN file.", &
1465 : usage="UNIT ANGSTROM", &
1466 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1467 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1468 : enum_i_vals=[1, 2], &
1469 9560 : default_i_val=1)
1470 9560 : CALL section_add_keyword(sub_print_key, keyword)
1471 9560 : CALL keyword_release(keyword)
1472 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1473 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1474 : usage="WRITE_CELL T", &
1475 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1476 9560 : CALL section_add_keyword(sub_print_key, keyword)
1477 9560 : CALL keyword_release(keyword)
1478 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1479 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1480 : usage="WRITE_NVAL T", &
1481 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1482 9560 : CALL section_add_keyword(sub_print_key, keyword)
1483 9560 : CALL keyword_release(keyword)
1484 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1485 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1486 : usage="NDIGITS {int}", &
1487 9560 : default_i_val=3)
1488 9560 : CALL section_add_keyword(sub_print_key, keyword)
1489 9560 : CALL keyword_release(keyword)
1490 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1491 : description="Representation of Gaussian-type orbitals", &
1492 : default_i_val=gto_spherical, &
1493 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1494 : enum_desc=s2a( &
1495 : "Cartesian Gaussian orbitals. Use with caution", &
1496 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1497 9560 : enum_i_vals=[gto_cartesian, gto_spherical])
1498 9560 : CALL section_add_keyword(sub_print_key, keyword)
1499 9560 : CALL keyword_release(keyword)
1500 9560 : CALL section_add_subsection(print_key, sub_print_key)
1501 9560 : CALL section_release(sub_print_key)
1502 :
1503 9560 : CALL section_add_subsection(section, print_key)
1504 9560 : CALL section_release(print_key)
1505 :
1506 : !Energy Decomposition Analysis
1507 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1508 : description="Controls energy decomposition analysis", &
1509 : print_level=debug_print_level, filename="__STD_OUT__", &
1510 : common_iter_levels=1, &
1511 19120 : citations=[Eriksen2020])
1512 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1513 : description="Use reference orbitals in canonical form.", &
1514 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1515 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1516 9560 : CALL section_add_keyword(print_key, keyword)
1517 9560 : CALL keyword_release(keyword)
1518 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1519 : description="Don't localize the MOs.", &
1520 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1521 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1522 9560 : CALL section_add_keyword(print_key, keyword)
1523 9560 : CALL keyword_release(keyword)
1524 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1525 : description="Calculate detailed atomic decomposition energies.", &
1526 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1527 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1528 9560 : CALL section_add_keyword(print_key, keyword)
1529 9560 : CALL keyword_release(keyword)
1530 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1531 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1532 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1533 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1534 9560 : default_r_val=0.0_dp, type_of_var=real_t)
1535 9560 : CALL section_add_keyword(print_key, keyword)
1536 9560 : CALL keyword_release(keyword)
1537 :
1538 9560 : CALL section_add_subsection(section, print_key)
1539 9560 : CALL section_release(print_key)
1540 :
1541 : ! IAO (Intrinsic atomic orbital) analysis
1542 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1543 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1544 : print_level=debug_print_level, filename="__STD_OUT__", &
1545 : common_iter_levels=1, &
1546 19120 : citations=[Knizia2013])
1547 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1548 : description="Threshold for matrix inversion eigenvalues.", &
1549 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1550 9560 : default_r_val=0.0_dp, type_of_var=real_t)
1551 9560 : CALL section_add_keyword(print_key, keyword)
1552 9560 : CALL keyword_release(keyword)
1553 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1554 : description="Threshold in occupation for vectors included.", &
1555 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1556 9560 : default_r_val=0.0_dp, type_of_var=real_t)
1557 9560 : CALL section_add_keyword(print_key, keyword)
1558 9560 : CALL keyword_release(keyword)
1559 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1560 : description="Calculate atomic charges from IAO.", &
1561 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1562 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1563 9560 : CALL section_add_keyword(print_key, keyword)
1564 9560 : CALL keyword_release(keyword)
1565 : ! IAO_MOLDEN
1566 9560 : NULLIFY (sub_print_key)
1567 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1568 : description="Write the IAO basis in Molden file format, for visualisation.", &
1569 9560 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1570 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1571 : description="Unit for coordinates and cell in the MOLDEN file.", &
1572 : usage="UNIT ANGSTROM", &
1573 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1574 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1575 : enum_i_vals=[1, 2], &
1576 9560 : default_i_val=1)
1577 9560 : CALL section_add_keyword(sub_print_key, keyword)
1578 9560 : CALL keyword_release(keyword)
1579 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1580 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1581 : usage="WRITE_CELL T", &
1582 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1583 9560 : CALL section_add_keyword(sub_print_key, keyword)
1584 9560 : CALL keyword_release(keyword)
1585 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1586 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1587 : usage="WRITE_NVAL T", &
1588 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1589 9560 : CALL section_add_keyword(sub_print_key, keyword)
1590 9560 : CALL keyword_release(keyword)
1591 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1592 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1593 : usage="NDIGITS {int}", &
1594 9560 : default_i_val=3)
1595 9560 : CALL section_add_keyword(sub_print_key, keyword)
1596 9560 : CALL keyword_release(keyword)
1597 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1598 : description="Representation of Gaussian-type orbitals", &
1599 : default_i_val=gto_spherical, &
1600 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1601 : enum_desc=s2a( &
1602 : "Cartesian Gaussian orbitals. Use with caution", &
1603 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1604 9560 : enum_i_vals=[gto_cartesian, gto_spherical])
1605 9560 : CALL section_add_keyword(sub_print_key, keyword)
1606 9560 : CALL keyword_release(keyword)
1607 9560 : CALL section_add_subsection(print_key, sub_print_key)
1608 9560 : CALL section_release(sub_print_key)
1609 : ! IAO_CUBES
1610 9560 : NULLIFY (sub_print_key)
1611 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1612 : description="Controls the printing of the IAO basis "// &
1613 : "as *.cube files.", &
1614 : print_level=high_print_level, common_iter_levels=1, &
1615 9560 : add_last=add_last_numeric, filename="")
1616 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1617 : description="The stride (X,Y,Z) used to write the cube file "// &
1618 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1619 : " 1 number valid for all components.", &
1620 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1621 9560 : CALL section_add_keyword(sub_print_key, keyword)
1622 9560 : CALL keyword_release(keyword)
1623 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1624 : description="append the cube files when they already exist", &
1625 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1626 9560 : CALL section_add_keyword(sub_print_key, keyword)
1627 9560 : CALL keyword_release(keyword)
1628 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1629 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1630 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1631 9560 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1632 9560 : CALL section_add_keyword(sub_print_key, keyword)
1633 9560 : CALL keyword_release(keyword)
1634 9560 : CALL section_add_subsection(print_key, sub_print_key)
1635 9560 : CALL section_release(sub_print_key)
1636 : ! One Center Expansion of IAO
1637 9560 : NULLIFY (sub_print_key)
1638 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1639 : description="Calculates single center expansion of IAOs ", &
1640 : print_level=high_print_level, common_iter_levels=1, &
1641 9560 : add_last=add_last_numeric, filename="")
1642 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1643 : description="Maximum l quantum number used in the expansion.", &
1644 9560 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1645 9560 : CALL section_add_keyword(sub_print_key, keyword)
1646 9560 : CALL keyword_release(keyword)
1647 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1648 : description="Max number of basis functions used in the expansion."// &
1649 : " Default is determined by the orbital basis set.", &
1650 9560 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1651 9560 : CALL section_add_keyword(sub_print_key, keyword)
1652 9560 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1654 : description="Append the OCE basis files when it already exists", &
1655 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1656 9560 : CALL section_add_keyword(sub_print_key, keyword)
1657 9560 : CALL keyword_release(keyword)
1658 9560 : CALL section_add_subsection(print_key, sub_print_key)
1659 9560 : CALL section_release(sub_print_key)
1660 : ! Intrinsic Bond orbitals
1661 9560 : NULLIFY (sub_print_key)
1662 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1663 : description="Calculate intrinsic bond orbitals using "// &
1664 : "localized MOs in IAO basis.", &
1665 : print_level=high_print_level, common_iter_levels=1, &
1666 9560 : add_last=add_last_numeric, filename="")
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1669 : description="Operator to be optimized for orbital localization", &
1670 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1671 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1672 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1673 : "Use Pipek-Mezey operator (order 4)", &
1674 : "Use L1 norm"), &
1675 9560 : default_i_val=do_iaoloc_pm2)
1676 9560 : CALL section_add_keyword(sub_print_key, keyword)
1677 9560 : CALL keyword_release(keyword)
1678 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1679 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1680 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1681 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1682 : enum_desc=s2a("Don't use energy localization.", &
1683 : "Use orbital energies for localization.", &
1684 : "Use occupation numbers for localization."), &
1685 9560 : default_i_val=do_iaoloc_enone)
1686 9560 : CALL section_add_keyword(sub_print_key, keyword)
1687 9560 : CALL keyword_release(keyword)
1688 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1689 : description="Weight given to energy localization, using f(e_i) function", &
1690 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1691 9560 : default_r_val=0.0_dp, type_of_var=real_t)
1692 9560 : CALL section_add_keyword(sub_print_key, keyword)
1693 9560 : CALL keyword_release(keyword)
1694 :
1695 : ! CHARGE CENTER AND SPREAD
1696 9560 : NULLIFY (subsection)
1697 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1698 : description="Calculation and printing of centers and spreads "// &
1699 : "of localized orbitals.", &
1700 : print_level=high_print_level, common_iter_levels=1, &
1701 9560 : add_last=add_last_numeric, filename="")
1702 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1703 : description="Use Berry phase position operator.", &
1704 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1705 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1706 9560 : CALL section_add_keyword(subsection, keyword)
1707 9560 : CALL keyword_release(keyword)
1708 9560 : CALL section_add_subsection(sub_print_key, subsection)
1709 9560 : CALL section_release(subsection)
1710 : ! IBO_MOLDEN
1711 9560 : NULLIFY (subsection)
1712 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1713 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1714 9560 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1715 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
1716 : description="Unit for coordinates and cell in the MOLDEN file.", &
1717 : usage="UNIT ANGSTROM", &
1718 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
1719 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
1720 : enum_i_vals=[1, 2], &
1721 9560 : default_i_val=1)
1722 9560 : CALL section_add_keyword(subsection, keyword)
1723 9560 : CALL keyword_release(keyword)
1724 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
1725 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
1726 : usage="WRITE_CELL T", &
1727 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1728 9560 : CALL section_add_keyword(subsection, keyword)
1729 9560 : CALL keyword_release(keyword)
1730 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_NVAL", &
1731 : description="Controls whether the [Nval] block is written to the MOLDEN file.", &
1732 : usage="WRITE_NVAL T", &
1733 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1734 9560 : CALL section_add_keyword(subsection, keyword)
1735 9560 : CALL keyword_release(keyword)
1736 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1737 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1738 : usage="NDIGITS {int}", &
1739 9560 : default_i_val=3)
1740 9560 : CALL section_add_keyword(subsection, keyword)
1741 9560 : CALL keyword_release(keyword)
1742 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1743 : description="Representation of Gaussian-type orbitals", &
1744 : default_i_val=gto_spherical, &
1745 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1746 : enum_desc=s2a( &
1747 : "Cartesian Gaussian orbitals. Use with caution", &
1748 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1749 9560 : enum_i_vals=[gto_cartesian, gto_spherical])
1750 9560 : CALL section_add_keyword(subsection, keyword)
1751 9560 : CALL keyword_release(keyword)
1752 9560 : CALL section_add_subsection(sub_print_key, subsection)
1753 9560 : CALL section_release(subsection)
1754 : ! IAO_CUBES
1755 9560 : NULLIFY (subsection)
1756 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1757 : description="Controls the printing of the IBO orbitals "// &
1758 : "as *.cube files.", &
1759 : print_level=high_print_level, common_iter_levels=1, &
1760 9560 : add_last=add_last_numeric, filename="")
1761 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1762 : description="The stride (X,Y,Z) used to write the cube file "// &
1763 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1764 : " 1 number valid for all components.", &
1765 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1766 9560 : CALL section_add_keyword(subsection, keyword)
1767 9560 : CALL keyword_release(keyword)
1768 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1769 : description="append the cube files when they already exist", &
1770 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1771 9560 : CALL section_add_keyword(subsection, keyword)
1772 9560 : CALL keyword_release(keyword)
1773 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1774 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1775 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1776 9560 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1777 9560 : CALL section_add_keyword(subsection, keyword)
1778 9560 : CALL keyword_release(keyword)
1779 9560 : CALL section_add_subsection(sub_print_key, subsection)
1780 9560 : CALL section_release(subsection)
1781 9560 : CALL section_add_subsection(print_key, sub_print_key)
1782 9560 : CALL section_release(sub_print_key)
1783 :
1784 9560 : CALL section_add_subsection(section, print_key)
1785 9560 : CALL section_release(print_key)
1786 : ! END OF IAO_ANALYSIS SECTION
1787 :
1788 : !DOS from density matrix
1789 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1790 : description="Controls the printing of the DOS from the density matrix. "// &
1791 : "This allows the calculation of the DOS even in density matrix based "// &
1792 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1793 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1794 : "Hartree-Fock NYI, values will be wrong. "// &
1795 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1796 : "Assumes absence of spin polarization (so far).", &
1797 : print_level=high_print_level, common_iter_levels=3, &
1798 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1799 9560 : add_last=add_last_numeric, filename="energy-windows")
1800 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1801 : description="The number of energy windows.", &
1802 : usage="N_WINDOWS 200", &
1803 9560 : default_i_val=100)
1804 9560 : CALL section_add_keyword(print_key, keyword)
1805 9560 : CALL keyword_release(keyword)
1806 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1807 : description="Filtering threshold for sparse matrix operations.", &
1808 : usage="EPS_FILTER 1.0E-6", &
1809 9560 : default_r_val=1.0E-14_dp)
1810 9560 : CALL section_add_keyword(print_key, keyword)
1811 9560 : CALL keyword_release(keyword)
1812 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1813 : description="Restricts the energy windows to states close to the fermi level", &
1814 : usage="RESTRICT_RANGE .TRUE.", &
1815 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1816 9560 : CALL section_add_keyword(print_key, keyword)
1817 9560 : CALL keyword_release(keyword)
1818 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1819 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1820 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1821 : usage="RANGE 1", &
1822 9560 : default_r_val=1.0_dp)
1823 9560 : CALL section_add_keyword(print_key, keyword)
1824 9560 : CALL keyword_release(keyword)
1825 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1826 : description="Print the energy windows to cube files", &
1827 : usage="PRINT_CUBES .TRUE.", &
1828 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1829 9560 : CALL section_add_keyword(print_key, keyword)
1830 9560 : CALL keyword_release(keyword)
1831 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1832 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1833 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1834 : " 1 number valid for all components.", &
1835 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1836 9560 : CALL section_add_keyword(print_key, keyword)
1837 9560 : CALL keyword_release(keyword)
1838 9560 : CALL section_add_subsection(section, print_key)
1839 9560 : CALL section_release(print_key)
1840 :
1841 : ! Hamiltonian in CSR format
1842 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1843 : description="Write the KS matrix in CSR format into a file.", &
1844 9560 : print_level=debug_print_level, filename="")
1845 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1846 : description="Threshold on the absolute value of the elements to be printed out. "// &
1847 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1848 : "if the block contains at least one non-zero element.", &
1849 : usage="THRESHOLD {real}", &
1850 : repeats=.FALSE., &
1851 9560 : default_r_val=0.0_dp)
1852 9560 : CALL section_add_keyword(print_key, keyword)
1853 9560 : CALL keyword_release(keyword)
1854 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1855 : description="Print only the upper triangular part of the matrix. ", &
1856 : usage="UPPER_TRIANGULAR {logical}", &
1857 : repeats=.FALSE., &
1858 : default_l_val=.FALSE., &
1859 9560 : lone_keyword_l_val=.TRUE.)
1860 9560 : CALL section_add_keyword(print_key, keyword)
1861 9560 : CALL keyword_release(keyword)
1862 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1863 : description="Whether or not to generate the file in a binary format. ", &
1864 : usage="BINARY {logical}", &
1865 : repeats=.FALSE., &
1866 : default_l_val=.FALSE., &
1867 9560 : lone_keyword_l_val=.TRUE.)
1868 9560 : CALL section_add_keyword(print_key, keyword)
1869 9560 : CALL keyword_release(keyword)
1870 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1871 : description="Print the KS matrix in real-space instead of k-space.. ", &
1872 : usage="REAL_SPACE {logical}", &
1873 : repeats=.FALSE., &
1874 : default_l_val=.FALSE., &
1875 9560 : lone_keyword_l_val=.TRUE.)
1876 9560 : CALL section_add_keyword(print_key, keyword)
1877 9560 : CALL keyword_release(keyword)
1878 9560 : CALL section_add_subsection(section, print_key)
1879 9560 : CALL section_release(print_key)
1880 :
1881 : ! Overlap in CSR format
1882 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1883 : description="Write the overlap matrix in CSR format into a file.", &
1884 9560 : print_level=debug_print_level, filename="")
1885 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1886 : description="Threshold on the absolute value of the elements to be printed out. "// &
1887 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1888 : "if the block contains at least one non-zero element.", &
1889 : usage="THRESHOLD {real}", &
1890 : repeats=.FALSE., &
1891 9560 : default_r_val=0.0_dp)
1892 9560 : CALL section_add_keyword(print_key, keyword)
1893 9560 : CALL keyword_release(keyword)
1894 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1895 : description="Print only the upper triangular part of the matrix. ", &
1896 : usage="UPPER_TRIANGULAR {logical}", &
1897 : repeats=.FALSE., &
1898 : default_l_val=.FALSE., &
1899 9560 : lone_keyword_l_val=.TRUE.)
1900 9560 : CALL section_add_keyword(print_key, keyword)
1901 9560 : CALL keyword_release(keyword)
1902 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1903 : description="Whether or not to generate the file in a binary format. ", &
1904 : usage="BINARY {logical}", &
1905 : repeats=.FALSE., &
1906 : default_l_val=.FALSE., &
1907 9560 : lone_keyword_l_val=.TRUE.)
1908 9560 : CALL section_add_keyword(print_key, keyword)
1909 9560 : CALL keyword_release(keyword)
1910 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1911 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1912 : usage="REAL_SPACE {logical}", &
1913 : repeats=.FALSE., &
1914 : default_l_val=.FALSE., &
1915 9560 : lone_keyword_l_val=.TRUE.)
1916 9560 : CALL section_add_keyword(print_key, keyword)
1917 9560 : CALL keyword_release(keyword)
1918 9560 : CALL section_add_subsection(section, print_key)
1919 9560 : CALL section_release(print_key)
1920 :
1921 : ! Core Hamiltonian in CSR format
1922 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1923 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1924 9560 : print_level=debug_print_level, filename="")
1925 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1926 : description="Threshold on the absolute value of the elements to be printed out. "// &
1927 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1928 : "if the block contains at least one non-zero element.", &
1929 : usage="THRESHOLD {real}", &
1930 : repeats=.FALSE., &
1931 9560 : default_r_val=0.0_dp)
1932 9560 : CALL section_add_keyword(print_key, keyword)
1933 9560 : CALL keyword_release(keyword)
1934 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1935 : description="Print only the upper triangular part of the matrix. ", &
1936 : usage="UPPER_TRIANGULAR {logical}", &
1937 : repeats=.FALSE., &
1938 : default_l_val=.FALSE., &
1939 9560 : lone_keyword_l_val=.TRUE.)
1940 9560 : CALL section_add_keyword(print_key, keyword)
1941 9560 : CALL keyword_release(keyword)
1942 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1943 : description="Whether or not to generate the file in a binary format. ", &
1944 : usage="BINARY {logical}", &
1945 : repeats=.FALSE., &
1946 : default_l_val=.FALSE., &
1947 9560 : lone_keyword_l_val=.TRUE.)
1948 9560 : CALL section_add_keyword(print_key, keyword)
1949 9560 : CALL keyword_release(keyword)
1950 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1951 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1952 : usage="REAL_SPACE {logical}", &
1953 : repeats=.FALSE., &
1954 : default_l_val=.FALSE., &
1955 9560 : lone_keyword_l_val=.TRUE.)
1956 9560 : CALL section_add_keyword(print_key, keyword)
1957 9560 : CALL keyword_release(keyword)
1958 9560 : CALL section_add_subsection(section, print_key)
1959 9560 : CALL section_release(print_key)
1960 :
1961 : ! Density Matrix in CSR format
1962 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1963 : description="Write the density matrix in CSR format into a file.", &
1964 9560 : print_level=debug_print_level, filename="")
1965 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1966 : description="Threshold on the absolute value of the elements to be printed out. "// &
1967 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1968 : "if the block contains at least one non-zero element.", &
1969 : usage="THRESHOLD {real}", &
1970 : repeats=.FALSE., &
1971 9560 : default_r_val=0.0_dp)
1972 9560 : CALL section_add_keyword(print_key, keyword)
1973 9560 : CALL keyword_release(keyword)
1974 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1975 : description="Print only the upper triangular part of the matrix. ", &
1976 : usage="UPPER_TRIANGULAR {logical}", &
1977 : repeats=.FALSE., &
1978 : default_l_val=.FALSE., &
1979 9560 : lone_keyword_l_val=.TRUE.)
1980 9560 : CALL section_add_keyword(print_key, keyword)
1981 9560 : CALL keyword_release(keyword)
1982 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1983 : description="Whether or not to generate the file in a binary format. ", &
1984 : usage="BINARY {logical}", &
1985 : repeats=.FALSE., &
1986 : default_l_val=.FALSE., &
1987 9560 : lone_keyword_l_val=.TRUE.)
1988 9560 : CALL section_add_keyword(print_key, keyword)
1989 9560 : CALL keyword_release(keyword)
1990 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1991 : description="Print the density matrix in real-space instead of k-space.. ", &
1992 : usage="REAL_SPACE {logical}", &
1993 : repeats=.FALSE., &
1994 : default_l_val=.FALSE., &
1995 9560 : lone_keyword_l_val=.TRUE.)
1996 9560 : CALL section_add_keyword(print_key, keyword)
1997 9560 : CALL keyword_release(keyword)
1998 9560 : CALL section_add_subsection(section, print_key)
1999 9560 : CALL section_release(print_key)
2000 :
2001 : ! interaction adjacency matrix
2002 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
2003 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
2004 : "interaction between atoms (according to overlapping basis functions). The "// &
2005 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
2006 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
2007 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
2008 9560 : print_level=debug_print_level, filename="")
2009 9560 : CALL section_add_subsection(section, print_key)
2010 9560 : CALL section_release(print_key)
2011 :
2012 : ! Xray diffraction
2013 : CALL cp_print_key_section_create( &
2014 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
2015 : description="Calculate and print the coherent X-ray "// &
2016 : "diffraction spectrum", &
2017 : print_level=debug_print_level, &
2018 : filename="", &
2019 28680 : citations=[Krack2000, Krack2002])
2020 : CALL keyword_create( &
2021 : keyword, __LOCATION__, &
2022 : name="Q_MAX", &
2023 : variants=["Q_MAXIMUM"], &
2024 : description="Maximum Q value calculated for the spectrum", &
2025 : usage="Q_MAX {real}", &
2026 : repeats=.FALSE., &
2027 : n_var=1, &
2028 : type_of_var=real_t, &
2029 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
2030 : unit_str="angstrom^-1"), &
2031 19120 : unit_str="angstrom^-1")
2032 9560 : CALL section_add_keyword(print_key, keyword)
2033 9560 : CALL keyword_release(keyword)
2034 9560 : CALL section_add_subsection(section, print_key)
2035 9560 : CALL section_release(print_key)
2036 :
2037 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
2038 : description="Calculate and print the electric field gradients "// &
2039 : "at atomic positions", &
2040 : print_level=debug_print_level, &
2041 9560 : filename="__STD_OUT__")
2042 :
2043 : CALL keyword_create(keyword, __LOCATION__, &
2044 : name="INTERPOLATION", &
2045 : description="Use interpolation method from real space grid", &
2046 : usage="INTERPOLATION {logical}", &
2047 : repeats=.FALSE., &
2048 : n_var=1, &
2049 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2050 9560 : CALL section_add_keyword(print_key, keyword)
2051 9560 : CALL keyword_release(keyword)
2052 :
2053 : CALL keyword_create(keyword, __LOCATION__, &
2054 : name="GSPACE_SMOOTHING", &
2055 : description="Use a G-space smoothing function", &
2056 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
2057 : repeats=.FALSE., &
2058 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
2059 9560 : type_of_var=real_t)
2060 9560 : CALL section_add_keyword(print_key, keyword)
2061 9560 : CALL keyword_release(keyword)
2062 :
2063 : CALL keyword_create(keyword, __LOCATION__, &
2064 : name="DEBUG", &
2065 : description="Print additional debug output", &
2066 : usage="DEBUG {logical}", &
2067 : repeats=.FALSE., &
2068 : n_var=1, &
2069 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2070 9560 : CALL section_add_keyword(print_key, keyword)
2071 9560 : CALL keyword_release(keyword)
2072 :
2073 9560 : CALL create_gspace_interp_section(subsection)
2074 9560 : CALL section_add_subsection(print_key, subsection)
2075 9560 : CALL section_release(subsection)
2076 :
2077 9560 : CALL section_add_subsection(section, print_key)
2078 9560 : CALL section_release(print_key)
2079 :
2080 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
2081 : description="Print the two quantities needed in the basis molopt generation:"// &
2082 : " total energy and condition number of the overlap matrix (S matrix)", &
2083 : print_level=debug_print_level, &
2084 9560 : filename="__STD_OUT__")
2085 9560 : CALL section_add_subsection(section, print_key)
2086 9560 : CALL section_release(print_key)
2087 :
2088 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
2089 : description="Calculate and print the EPR hyperfine coupling tensor"// &
2090 : " at atomic positions", &
2091 : print_level=debug_print_level, &
2092 9560 : filename="__STD_OUT__")
2093 :
2094 : CALL keyword_create(keyword, __LOCATION__, &
2095 : name="INTERACTION_RADIUS", &
2096 : description="Radius of interaction for EPR hyperfine tensor calculation", &
2097 : usage="INTERACTION_RADIUS radius {real}", &
2098 : repeats=.FALSE., &
2099 : n_var=1, default_r_val=10._dp, &
2100 9560 : type_of_var=real_t)
2101 9560 : CALL section_add_keyword(print_key, keyword)
2102 9560 : CALL keyword_release(keyword)
2103 :
2104 9560 : CALL section_add_subsection(section, print_key)
2105 9560 : CALL section_release(print_key)
2106 :
2107 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
2108 : description="Optimize the exponents of the LRI basis set", &
2109 : print_level=low_print_level, &
2110 9560 : filename="OPTIMIZED_LRI_BASIS")
2111 9560 : CALL section_add_subsection(section, print_key)
2112 9560 : CALL section_release(print_key)
2113 :
2114 : CALL cp_print_key_section_create( &
2115 : print_key, __LOCATION__, name="PLUS_U", &
2116 : description="Controls the printing for the DFT+U methods", &
2117 : print_level=high_print_level, &
2118 : filename="__STD_OUT__", &
2119 : each_iter_names=s2a("QS_SCF"), &
2120 : each_iter_values=[0], &
2121 28680 : citations=[Dudarev1997, Dudarev1998])
2122 9560 : CALL section_add_subsection(section, print_key)
2123 9560 : CALL section_release(print_key)
2124 :
2125 : CALL cp_print_key_section_create( &
2126 : print_key, __LOCATION__, name="CHARGEMOL", &
2127 : description="Write .wfx input file for Chargemol", &
2128 : print_level=debug_print_level + 1, &
2129 : filename="CHARGEMOL", &
2130 9560 : add_last=add_last_numeric)
2131 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
2132 : description="Specifies the maximum number of backup copies.", &
2133 : usage="BACKUP_COPIES {int}", &
2134 9560 : default_i_val=1)
2135 9560 : CALL section_add_keyword(print_key, keyword)
2136 9560 : CALL keyword_release(keyword)
2137 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
2138 : description="Write information about cell periodicity.", &
2139 : usage="PERIODIC {LOGICAL}", &
2140 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2141 9560 : CALL section_add_keyword(print_key, keyword)
2142 9560 : CALL keyword_release(keyword)
2143 9560 : CALL section_add_subsection(section, print_key)
2144 9560 : CALL section_release(print_key)
2145 :
2146 : CALL cp_print_key_section_create( &
2147 : print_key, __LOCATION__, name="SCCS", &
2148 : description="Controls the printing for the SCCS models", &
2149 : print_level=high_print_level, &
2150 : filename="__STD_OUT__", &
2151 : each_iter_names=s2a("QS_SCF"), &
2152 : each_iter_values=[0], &
2153 38240 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2154 :
2155 9560 : NULLIFY (sub_print_key)
2156 :
2157 : CALL cp_print_key_section_create( &
2158 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2159 : description="Controls the printing of the cube files with "// &
2160 : "the norm of the density gradient |∇ρ| "// &
2161 : "used by the SCCS model.", &
2162 : print_level=debug_print_level, &
2163 : filename="", &
2164 : each_iter_names=s2a("QS_SCF"), &
2165 9560 : each_iter_values=[0])
2166 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2167 : description="The stride (X,Y,Z) used to write the cube file "// &
2168 : "(larger values result in smaller cube files). You can provide 3 "// &
2169 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2170 : n_var=-1, &
2171 : default_i_vals=[2, 2, 2], &
2172 : type_of_var=integer_t, &
2173 9560 : repeats=.FALSE.)
2174 9560 : CALL section_add_keyword(sub_print_key, keyword)
2175 9560 : CALL keyword_release(keyword)
2176 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2177 : description="Append the cube files when they already exist", &
2178 : default_l_val=.FALSE., &
2179 : lone_keyword_l_val=.TRUE., &
2180 9560 : repeats=.FALSE.)
2181 9560 : CALL section_add_keyword(sub_print_key, keyword)
2182 9560 : CALL keyword_release(keyword)
2183 9560 : CALL section_add_subsection(print_key, sub_print_key)
2184 9560 : CALL section_release(sub_print_key)
2185 :
2186 : CALL cp_print_key_section_create( &
2187 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2188 : description="Controls the printing of the cube files with "// &
2189 : "the dielectric function used by the SCCS model. "// &
2190 : "This function determines the cavity formed by a solute in "// &
2191 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2192 : print_level=debug_print_level, &
2193 : filename="", &
2194 : each_iter_names=s2a("QS_SCF"), &
2195 : each_iter_values=[0], &
2196 38240 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2197 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2198 : description="The stride (X,Y,Z) used to write the cube file "// &
2199 : "(larger values result in smaller cube files). You can provide 3 "// &
2200 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2201 : n_var=-1, &
2202 : default_i_vals=[2, 2, 2], &
2203 : type_of_var=integer_t, &
2204 9560 : repeats=.FALSE.)
2205 9560 : CALL section_add_keyword(sub_print_key, keyword)
2206 9560 : CALL keyword_release(keyword)
2207 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2208 : description="Append the cube files when they already exist", &
2209 : default_l_val=.FALSE., &
2210 : lone_keyword_l_val=.TRUE., &
2211 9560 : repeats=.FALSE.)
2212 9560 : CALL section_add_keyword(sub_print_key, keyword)
2213 9560 : CALL keyword_release(keyword)
2214 9560 : CALL section_add_subsection(print_key, sub_print_key)
2215 9560 : CALL section_release(sub_print_key)
2216 :
2217 : CALL cp_print_key_section_create( &
2218 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2219 : description="Controls the printing of the cube files with the "// &
2220 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2221 : print_level=debug_print_level, &
2222 : filename="", &
2223 : each_iter_names=s2a("QS_SCF"), &
2224 : each_iter_values=[0], &
2225 38240 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2226 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2227 : description="The stride (X,Y,Z) used to write the cube file "// &
2228 : "(larger values result in smaller cube files). You can provide 3 "// &
2229 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2230 : n_var=-1, &
2231 : default_i_vals=[2, 2, 2], &
2232 : type_of_var=integer_t, &
2233 9560 : repeats=.FALSE.)
2234 9560 : CALL section_add_keyword(sub_print_key, keyword)
2235 9560 : CALL keyword_release(keyword)
2236 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2237 : description="Append the cube files when they already exist", &
2238 : default_l_val=.FALSE., &
2239 : lone_keyword_l_val=.TRUE., &
2240 9560 : repeats=.FALSE.)
2241 9560 : CALL section_add_keyword(sub_print_key, keyword)
2242 9560 : CALL keyword_release(keyword)
2243 9560 : CALL section_add_subsection(print_key, sub_print_key)
2244 9560 : CALL section_release(sub_print_key)
2245 :
2246 : CALL cp_print_key_section_create( &
2247 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2248 : description="Controls the printing of the cube files with the "// &
2249 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2250 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2251 : print_level=debug_print_level, &
2252 : filename="", &
2253 : each_iter_names=s2a("QS_SCF"), &
2254 : each_iter_values=[0], &
2255 38240 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2256 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2257 : description="The stride (X,Y,Z) used to write the cube file "// &
2258 : "(larger values result in smaller cube files). You can provide 3 "// &
2259 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2260 : n_var=-1, &
2261 : default_i_vals=[2, 2, 2], &
2262 : type_of_var=integer_t, &
2263 9560 : repeats=.FALSE.)
2264 9560 : CALL section_add_keyword(sub_print_key, keyword)
2265 9560 : CALL keyword_release(keyword)
2266 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2267 : description="Append the cube files when they already exist", &
2268 : default_l_val=.FALSE., &
2269 : lone_keyword_l_val=.TRUE., &
2270 9560 : repeats=.FALSE.)
2271 9560 : CALL section_add_keyword(sub_print_key, keyword)
2272 9560 : CALL keyword_release(keyword)
2273 9560 : CALL section_add_subsection(print_key, sub_print_key)
2274 9560 : CALL section_release(sub_print_key)
2275 :
2276 : CALL cp_print_key_section_create( &
2277 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2278 : description="Controls the printing of the cube files with the "// &
2279 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2280 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2281 : print_level=debug_print_level, &
2282 : filename="", &
2283 : each_iter_names=s2a("QS_SCF"), &
2284 : each_iter_values=[0], &
2285 38240 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2286 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2287 : description="The stride (X,Y,Z) used to write the cube file "// &
2288 : "(larger values result in smaller cube files). You can provide 3 "// &
2289 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2290 : n_var=-1, &
2291 : default_i_vals=[2, 2, 2], &
2292 : type_of_var=integer_t, &
2293 9560 : repeats=.FALSE.)
2294 9560 : CALL section_add_keyword(sub_print_key, keyword)
2295 9560 : CALL keyword_release(keyword)
2296 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2297 : description="Append the cube files when they already exist", &
2298 : default_l_val=.FALSE., &
2299 : lone_keyword_l_val=.TRUE., &
2300 9560 : repeats=.FALSE.)
2301 9560 : CALL section_add_keyword(sub_print_key, keyword)
2302 9560 : CALL keyword_release(keyword)
2303 9560 : CALL section_add_subsection(print_key, sub_print_key)
2304 9560 : CALL section_release(sub_print_key)
2305 :
2306 9560 : CALL section_add_subsection(section, print_key)
2307 9560 : CALL section_release(print_key)
2308 :
2309 9560 : END SUBROUTINE create_print_dft_section
2310 :
2311 : ! **************************************************************************************************
2312 : !> \brief ...
2313 : !> \param section ...
2314 : !> \author JGH
2315 : ! **************************************************************************************************
2316 9560 : SUBROUTINE create_bandstructure_section(section)
2317 : TYPE(section_type), POINTER :: section
2318 :
2319 : TYPE(keyword_type), POINTER :: keyword
2320 : TYPE(section_type), POINTER :: subsection
2321 :
2322 9560 : CPASSERT(.NOT. ASSOCIATED(section))
2323 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2324 : description="Specifies the k-points used in band structure calculation.", &
2325 9560 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2326 :
2327 9560 : NULLIFY (keyword)
2328 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2329 : description="File name used for band structure", &
2330 : usage="FILE_NAME <filename>", default_c_val="", &
2331 9560 : type_of_var=char_t, n_var=1)
2332 9560 : CALL section_add_keyword(section, keyword)
2333 9560 : CALL keyword_release(keyword)
2334 :
2335 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2336 : variants=["ADDED_BANDS"], &
2337 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2338 19120 : default_i_val=0)
2339 9560 : CALL section_add_keyword(section, keyword)
2340 9560 : CALL keyword_release(keyword)
2341 :
2342 9560 : NULLIFY (subsection)
2343 9560 : CALL create_kpoint_set_section(subsection)
2344 9560 : CALL section_add_subsection(section, subsection)
2345 9560 : CALL section_release(subsection)
2346 :
2347 9560 : END SUBROUTINE create_bandstructure_section
2348 :
2349 28680 : SUBROUTINE add_generic_openpmd_arguments(print_key)
2350 : TYPE(section_type), POINTER :: print_key
2351 :
2352 : TYPE(keyword_type), POINTER :: keyword
2353 28680 : NULLIFY (keyword)
2354 :
2355 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_EXTENSION", &
2356 : description="Filename extension for openPMD files, including the dot and "// &
2357 : "(for optionally activating file encoding) a file expansion pattern.", &
2358 : default_c_val="_%06T."//cp_openpmd_get_default_extension(), &
2359 28680 : type_of_var=char_t)
2360 28680 : CALL section_add_keyword(print_key, keyword)
2361 28680 : CALL keyword_release(keyword)
2362 :
2363 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG", &
2364 : description="Inline runtime config for openPMD output. Note that inline "// &
2365 : "specifications are subject to restrictions imposed by the input "// &
2366 : "file format, making this option useful only for very simple use cases. "// &
2367 : "Refer to OPENPMD_CFG_FILE for anything else.", &
2368 28680 : default_c_val="{}", type_of_var=char_t)
2369 28680 : CALL section_add_keyword(print_key, keyword)
2370 28680 : CALL keyword_release(keyword)
2371 :
2372 : CALL keyword_create(keyword, __LOCATION__, name="OPENPMD_CFG_FILE", &
2373 : description="Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.", default_c_val="", &
2374 28680 : type_of_var=char_t)
2375 28680 : CALL section_add_keyword(print_key, keyword)
2376 28680 : CALL keyword_release(keyword)
2377 :
2378 28680 : END SUBROUTINE add_generic_openpmd_arguments
2379 :
2380 : ! **************************************************************************************************
2381 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2382 : !> \param print_key ...
2383 : ! **************************************************************************************************
2384 19120 : SUBROUTINE create_mo_section( &
2385 : print_key, section_name, description, stride_default, stride_usage, &
2386 : print_level, do_write_keyname)
2387 :
2388 : TYPE(section_type), POINTER :: print_key
2389 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, do_write_keyname
2390 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2391 : INTEGER, INTENT(IN) :: print_level
2392 :
2393 : TYPE(keyword_type), POINTER :: keyword
2394 :
2395 19120 : NULLIFY (keyword)
2396 :
2397 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2398 : description="Controls the printing of the molecular orbitals (MOs) as " &
2399 : //TRIM(ADJUSTL(description))// &
2400 : " files."// &
2401 : " It can be used during a Real Time calculation to print the MOs."// &
2402 : " In this case, the density corresponding to the time dependent MO is printed"// &
2403 : " instead of the wave-function.", &
2404 19120 : print_level=print_level, filename="")
2405 :
2406 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2407 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2408 : "(larger values result in smaller "// &
2409 : TRIM(ADJUSTL(description))// &
2410 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2411 : " 1 number valid for all components.", &
2412 19120 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2413 19120 : CALL section_add_keyword(print_key, keyword)
2414 19120 : CALL keyword_release(keyword)
2415 :
2416 : CALL keyword_create(keyword, __LOCATION__, name=do_write_keyname, &
2417 : description="If the MO " &
2418 : //TRIM(ADJUSTL(description)) &
2419 : //" file should be written. If false, the eigenvalues are still computed."// &
2420 : " Can also be useful in combination with STM calculations", &
2421 19120 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2422 19120 : CALL section_add_keyword(print_key, keyword)
2423 19120 : CALL keyword_release(keyword)
2424 :
2425 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2426 : description="If the printkey is activated controls the number of lumos"// &
2427 : " that are printed and dumped as "//TRIM(ADJUSTL(description))//" (-1=all)", &
2428 19120 : default_i_val=0)
2429 19120 : CALL section_add_keyword(print_key, keyword)
2430 19120 : CALL keyword_release(keyword)
2431 :
2432 : CALL keyword_create( &
2433 : keyword, __LOCATION__, name="nhomo", &
2434 : description="If the printkey is activated controls the number of homos that dumped as "// &
2435 : TRIM(ADJUSTL(description))// &
2436 : " (-1=all),"// &
2437 : " eigenvalues are always all dumped", &
2438 19120 : default_i_val=1)
2439 19120 : CALL section_add_keyword(print_key, keyword)
2440 19120 : CALL keyword_release(keyword)
2441 :
2442 : CALL keyword_create( &
2443 : keyword, __LOCATION__, name="homo_list", &
2444 : description="If the printkey is activated controls the index of homos dumped as openPMD,"// &
2445 : " eigenvalues are always all dumped. It overrides nhomo.", &
2446 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2447 19120 : n_var=-1, repeats=.TRUE.)
2448 19120 : CALL section_add_keyword(print_key, keyword)
2449 19120 : CALL keyword_release(keyword)
2450 :
2451 19120 : END SUBROUTINE create_mo_section
2452 :
2453 19120 : SUBROUTINE create_e_density_section( &
2454 : print_key, section_name, description, stride_default, &
2455 : stride_usage, print_level)
2456 :
2457 : TYPE(section_type), POINTER :: print_key
2458 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage
2459 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2460 : INTEGER, INTENT(IN) :: print_level
2461 :
2462 : TYPE(keyword_type), POINTER :: keyword
2463 :
2464 19120 : NULLIFY (keyword)
2465 :
2466 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=section_name, &
2467 : description="Controls the printing of "//TRIM(ADJUSTL(description))//" files with "// &
2468 : "the electronic density and, for LSD calculations, the spin density.", &
2469 19120 : print_level=print_level, filename="")
2470 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2471 : description="The stride (X,Y,Z) used to write the "//TRIM(ADJUSTL(description))//" file "// &
2472 : "(larger values result in smaller "// &
2473 : TRIM(ADJUSTL(description))// &
2474 : " files). You can provide 3 numbers (for X,Y,Z) or"// &
2475 : " 1 number valid for all components.", &
2476 19120 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2477 19120 : CALL section_add_keyword(print_key, keyword)
2478 19120 : CALL keyword_release(keyword)
2479 :
2480 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
2481 : description="Which parts of the density to include. In GAPW the electronic density "// &
2482 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
2483 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
2484 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
2485 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
2486 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
2487 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
2488 : "only contain the valence electron density.", &
2489 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
2490 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
2491 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
2492 : "Print (hard+soft) density. Only has an effect "// &
2493 : "if PAW atoms are present. NOTE: The total "// &
2494 : "in real space might exhibit unphysical features "// &
2495 : "like spikes due to the finite and thus "// &
2496 : "truncated g vector", &
2497 : "Print only the soft density"), &
2498 : enum_i_vals=[e_dens_total_hard_approx, &
2499 : e_dens_total_density, &
2500 : e_dens_soft_density], &
2501 19120 : default_i_val=e_dens_total_hard_approx)
2502 19120 : CALL section_add_keyword(print_key, keyword)
2503 19120 : CALL keyword_release(keyword)
2504 :
2505 19120 : END SUBROUTINE create_e_density_section
2506 :
2507 : ! **************************************************************************************************
2508 : !> \brief Helper to create ELF print sections (cube or openPMD)
2509 : !> \param print_key section handle (output)
2510 : !> \param section_name name of the section (e.g. "ELF_CUBE" or "ELF_OPENPMD")
2511 : !> \param description Either "cube" or "openPMD", for the descriptions.
2512 : !> \param stride_default default stride values
2513 : !> \param stride_usage usage string for stride
2514 : !> \param print_level print level
2515 : !> \param filename output filename (empty string for default)
2516 19120 : SUBROUTINE create_elf_print_section( &
2517 : print_key, section_name, description, stride_default, stride_usage, print_level, filename)
2518 :
2519 : TYPE(section_type), POINTER :: print_key
2520 : CHARACTER(len=*), INTENT(IN) :: section_name, description, stride_usage, filename
2521 : INTEGER, DIMENSION(3), INTENT(IN) :: stride_default
2522 : INTEGER, INTENT(IN) :: print_level
2523 : TYPE(keyword_type), POINTER :: keyword
2524 :
2525 19120 : NULLIFY (keyword)
2526 :
2527 : CALL cp_print_key_section_create(print_key, __LOCATION__, section_name, &
2528 : description="Controls printing of "//TRIM(ADJUSTL(description))// &
2529 : " files with the electron localization function (ELF). "// &
2530 : "Note that the value of ELF is defined between 0 and 1: "// &
2531 : "Pauli kinetic energy density normalized by the kinetic energy density "// &
2532 19120 : "of a uniform el. gas of same density.", print_level=print_level, filename=filename)
2533 :
2534 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2535 : description="The stride (X,Y,Z) used to write the file (larger values result in smaller files). "// &
2536 : "You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.", &
2537 19120 : usage=stride_usage, n_var=-1, default_i_vals=stride_default, type_of_var=integer_t)
2538 19120 : CALL section_add_keyword(print_key, keyword)
2539 19120 : CALL keyword_release(keyword)
2540 :
2541 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
2542 : description=" ", usage="density_cutoff 0.0001", repeats=.FALSE., n_var=1, &
2543 19120 : type_of_var=real_t, default_r_val=1.0e-10_dp)
2544 19120 : CALL section_add_keyword(print_key, keyword)
2545 19120 : CALL keyword_release(keyword)
2546 19120 : END SUBROUTINE create_elf_print_section
2547 :
2548 : ! **************************************************************************************************
2549 : !> \brief ...
2550 : !> \param print_key ...
2551 : ! **************************************************************************************************
2552 9560 : SUBROUTINE create_dos_section(print_key)
2553 :
2554 : TYPE(section_type), POINTER :: print_key
2555 :
2556 : TYPE(keyword_type), POINTER :: keyword
2557 :
2558 9560 : NULLIFY (keyword)
2559 :
2560 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2561 : description="Print Density of States (DOS) (only available states from SCF)", &
2562 9560 : print_level=debug_print_level, common_iter_levels=1, filename="")
2563 :
2564 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2565 : description="Append the DOS obtained at different iterations to the output file. "// &
2566 : "By default the file is overwritten", &
2567 : usage="APPEND", default_l_val=.FALSE., &
2568 9560 : lone_keyword_l_val=.TRUE.)
2569 9560 : CALL section_add_keyword(print_key, keyword)
2570 9560 : CALL keyword_release(keyword)
2571 :
2572 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2573 : description="Histogramm energy spacing.", &
2574 9560 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2575 9560 : CALL section_add_keyword(print_key, keyword)
2576 9560 : CALL keyword_release(keyword)
2577 :
2578 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2579 : description="Specify the number of digits used to print density and occupation", &
2580 9560 : default_i_val=4)
2581 9560 : CALL section_add_keyword(print_key, keyword)
2582 9560 : CALL keyword_release(keyword)
2583 :
2584 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2585 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2586 : "Works only for a k-point calculation", &
2587 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2588 9560 : n_var=3, type_of_var=integer_t)
2589 9560 : CALL section_add_keyword(print_key, keyword)
2590 9560 : CALL keyword_release(keyword)
2591 :
2592 9560 : END SUBROUTINE create_dos_section
2593 :
2594 : ! **************************************************************************************************
2595 : !> \brief ...
2596 : !> \param print_key ...
2597 : ! **************************************************************************************************
2598 38224 : SUBROUTINE create_pdos_section(print_key)
2599 :
2600 : TYPE(section_type), POINTER :: print_key
2601 :
2602 : TYPE(keyword_type), POINTER :: keyword
2603 : TYPE(section_type), POINTER :: subsection
2604 :
2605 38224 : NULLIFY (subsection)
2606 38224 : NULLIFY (keyword)
2607 :
2608 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2609 : description="Print out the DOS projected per kind and angular momentum ", &
2610 38224 : print_level=debug_print_level, common_iter_levels=1, filename="")
2611 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2612 : description="Print out PDOS distinguishing all angular momentum components.", &
2613 : usage="COMPONENTS", default_l_val=.FALSE., &
2614 38224 : lone_keyword_l_val=.TRUE.)
2615 38224 : CALL section_add_keyword(print_key, keyword)
2616 38224 : CALL keyword_release(keyword)
2617 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2618 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2619 : "By default the file is overwritten", &
2620 : usage="APPEND", default_l_val=.FALSE., &
2621 38224 : lone_keyword_l_val=.TRUE.)
2622 38224 : CALL section_add_keyword(print_key, keyword)
2623 38224 : CALL keyword_release(keyword)
2624 : CALL keyword_create( &
2625 : keyword, __LOCATION__, name="NLUMO", &
2626 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2627 : "CAUTION: Setting this value to be higher than the "// &
2628 : "number of states present may cause a Cholesky error."//newline// &
2629 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2630 38224 : usage="NLUMO integer", default_i_val=0)
2631 38224 : CALL section_add_keyword(print_key, keyword)
2632 38224 : CALL keyword_release(keyword)
2633 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2634 : variants=["OUT_EACH_MO"], &
2635 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2636 76448 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2637 38224 : CALL section_add_keyword(print_key, keyword)
2638 38224 : CALL keyword_release(keyword)
2639 :
2640 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2641 : description="Controls the printing of local PDOS, projected on subsets"// &
2642 : " of atoms given through lists", &
2643 38224 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2644 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2645 : description="Print out PDOS distinguishing all angular momentum components.", &
2646 : usage="COMPONENTS", default_l_val=.FALSE., &
2647 38224 : lone_keyword_l_val=.TRUE.)
2648 38224 : CALL section_add_keyword(subsection, keyword)
2649 38224 : CALL keyword_release(keyword)
2650 :
2651 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2652 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2653 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2654 38224 : n_var=-1, repeats=.TRUE.)
2655 38224 : CALL section_add_keyword(subsection, keyword)
2656 38224 : CALL keyword_release(keyword)
2657 :
2658 38224 : CALL section_add_subsection(print_key, subsection)
2659 38224 : CALL section_release(subsection)
2660 :
2661 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2662 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2663 : " the volume is defined in terms of position with respect to atoms in the lists", &
2664 38224 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2665 :
2666 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2667 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2668 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2669 38224 : n_var=-1, repeats=.TRUE.)
2670 38224 : CALL section_add_keyword(subsection, keyword)
2671 38224 : CALL keyword_release(keyword)
2672 :
2673 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2674 : description="range of positions in Cartesian direction x: all grid points within "// &
2675 : "this range from at least one atom of the list are considered", &
2676 38224 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2677 38224 : CALL section_add_keyword(subsection, keyword)
2678 38224 : CALL keyword_release(keyword)
2679 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2680 : description="range of positions in Cartesian direction y: all grid points within "// &
2681 : "this range from at least one atom of the list are considered", &
2682 38224 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2683 38224 : CALL section_add_keyword(subsection, keyword)
2684 38224 : CALL keyword_release(keyword)
2685 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2686 : description="range of positions in Cartesian direction z: all grid points within "// &
2687 : "this range from at least one atom of the list are considered", &
2688 38224 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2689 38224 : CALL section_add_keyword(subsection, keyword)
2690 38224 : CALL keyword_release(keyword)
2691 :
2692 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2693 : description="Only project states with the energy values in the given interval. "// &
2694 : "Default is all states.", &
2695 38224 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2696 38224 : CALL section_add_keyword(subsection, keyword)
2697 38224 : CALL keyword_release(keyword)
2698 :
2699 38224 : CALL section_add_subsection(print_key, subsection)
2700 38224 : CALL section_release(subsection)
2701 :
2702 38224 : END SUBROUTINE create_pdos_section
2703 :
2704 : ! **************************************************************************************************
2705 : !> \brief ...
2706 : !> \param print_key ...
2707 : ! **************************************************************************************************
2708 9560 : SUBROUTINE create_wannier_section(print_key)
2709 :
2710 : TYPE(section_type), POINTER :: print_key
2711 :
2712 : TYPE(keyword_type), POINTER :: keyword
2713 :
2714 9560 : NULLIFY (keyword)
2715 :
2716 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2717 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2718 9560 : print_level=debug_print_level, common_iter_levels=1, filename="")
2719 :
2720 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2721 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2722 : usage="SEED_NAME filename", default_c_val="wannier90", &
2723 9560 : n_var=1, type_of_var=char_t)
2724 9560 : CALL section_add_keyword(print_key, keyword)
2725 9560 : CALL keyword_release(keyword)
2726 :
2727 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2728 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2729 9560 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2730 9560 : CALL section_add_keyword(print_key, keyword)
2731 9560 : CALL keyword_release(keyword)
2732 :
2733 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2734 : variants=["ADDED_BANDS"], &
2735 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2736 19120 : default_i_val=0)
2737 9560 : CALL section_add_keyword(print_key, keyword)
2738 9560 : CALL keyword_release(keyword)
2739 :
2740 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2741 : description="List of Bands excluded in the Wannier calculation.", &
2742 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2743 9560 : type_of_var=integer_t)
2744 9560 : CALL section_add_keyword(print_key, keyword)
2745 9560 : CALL keyword_release(keyword)
2746 :
2747 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2748 : description="Number of Wannier functions to be calculated. ", &
2749 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2750 9560 : repeats=.TRUE., type_of_var=integer_t)
2751 9560 : CALL section_add_keyword(print_key, keyword)
2752 9560 : CALL keyword_release(keyword)
2753 :
2754 9560 : END SUBROUTINE create_wannier_section
2755 :
2756 : ! **************************************************************************************************
2757 : !> \brief ...
2758 : !> \param print_key ...
2759 : ! **************************************************************************************************
2760 9560 : SUBROUTINE create_stm_section(print_key)
2761 : TYPE(section_type), POINTER :: print_key
2762 :
2763 : TYPE(keyword_type), POINTER :: keyword
2764 :
2765 9560 : NULLIFY (keyword)
2766 :
2767 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2768 : description="Controls the printing of cubes for the generation of STM images.", &
2769 9560 : print_level=debug_print_level, filename="")
2770 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2771 : description="The stride (X,Y,Z) used to write the cube file "// &
2772 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2773 : " 1 number valid for all components.", &
2774 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2775 9560 : CALL section_add_keyword(print_key, keyword)
2776 9560 : CALL keyword_release(keyword)
2777 :
2778 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2779 : description="If the printkey is activated controls the number of additional lumos"// &
2780 : " that are computed to be able to reproduce STM images obtained"// &
2781 : " from positive bias (imaging unoccupied states)", &
2782 9560 : default_i_val=0)
2783 9560 : CALL section_add_keyword(print_key, keyword)
2784 9560 : CALL keyword_release(keyword)
2785 :
2786 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2787 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2788 : "Orbital densities are summed according to the bias energy. "// &
2789 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2790 : "While positive values sum states in the range [EF,EF+bias[. "// &
2791 : "If positive biases are used, sufficiently many unoccupied stated "// &
2792 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2793 9560 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2794 9560 : CALL section_add_keyword(print_key, keyword)
2795 9560 : CALL keyword_release(keyword)
2796 :
2797 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2798 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2799 : repeats=.TRUE., &
2800 : default_i_val=orb_s, &
2801 : usage="TH_TORB s dz2", &
2802 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2803 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2804 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2805 9560 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2806 9560 : CALL section_add_keyword(print_key, keyword)
2807 9560 : CALL keyword_release(keyword)
2808 :
2809 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2810 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2811 : " with STS experiments, where specific energy ranges are addressed, here"// &
2812 : " one can set a different reference energy."// &
2813 : " The energy range is anyway controlled by the BIAS", &
2814 9560 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2815 9560 : CALL section_add_keyword(print_key, keyword)
2816 9560 : CALL keyword_release(keyword)
2817 :
2818 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2819 : description="append the cube files when they already exist", &
2820 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2821 9560 : CALL section_add_keyword(print_key, keyword)
2822 9560 : CALL keyword_release(keyword)
2823 :
2824 9560 : END SUBROUTINE create_stm_section
2825 :
2826 : ! **************************************************************************************************
2827 : !> \brief ...
2828 : !> \param section ...
2829 : ! **************************************************************************************************
2830 9560 : SUBROUTINE create_wfn_mix_section(section)
2831 :
2832 : TYPE(section_type), POINTER :: section
2833 :
2834 : TYPE(keyword_type), POINTER :: keyword
2835 : TYPE(section_type), POINTER :: subsection
2836 :
2837 9560 : NULLIFY (subsection)
2838 9560 : NULLIFY (keyword)
2839 :
2840 9560 : CPASSERT(.NOT. ASSOCIATED(section))
2841 :
2842 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2843 : description="A section that allows manipulation of the MO coeffs, "// &
2844 : "e.g. for changing a ground state into an excited state. "// &
2845 : "Starting from a copy of the original MOs, changes can be made "// &
2846 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2847 : "This method is called after an SCF optimization or before an RTP run if "// &
2848 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2849 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2850 : "INITIAL_WFN=RESTART_WFN.", &
2851 9560 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2852 :
2853 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2854 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2855 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2856 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2857 : "keyword is not used.", &
2858 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2859 9560 : CALL section_add_keyword(section, keyword)
2860 9560 : CALL keyword_release(keyword)
2861 :
2862 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2863 : description="Update a result MO with with a linear combination of original MOs."// &
2864 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2865 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2866 9560 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2867 :
2868 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2869 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2870 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2871 9560 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2872 9560 : CALL section_add_keyword(subsection, keyword)
2873 9560 : CALL keyword_release(keyword)
2874 :
2875 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2876 : description="Specifies the MO according to "// &
2877 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2878 : "of MARK_STATES in MOLECULAR_STATES", &
2879 9560 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2880 9560 : CALL section_add_keyword(subsection, keyword)
2881 9560 : CALL keyword_release(keyword)
2882 :
2883 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2884 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2885 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2886 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2887 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2888 9560 : CALL section_add_keyword(subsection, keyword)
2889 9560 : CALL keyword_release(keyword)
2890 :
2891 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2892 : description="Spin of the MO (y) to be modified.", &
2893 : enum_c_vals=s2a("Alpha", "Beta"), &
2894 : enum_i_vals=[1, 2], & ! direct index in array
2895 : default_i_val=1, &
2896 9560 : enum_desc=s2a("Majority spin", "Minority spin"))
2897 9560 : CALL section_add_keyword(subsection, keyword)
2898 9560 : CALL keyword_release(keyword)
2899 :
2900 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2901 : description="Scaling factor of the result variable (a).", &
2902 9560 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2903 9560 : CALL section_add_keyword(subsection, keyword)
2904 9560 : CALL keyword_release(keyword)
2905 :
2906 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2907 : description="Index of the original MO (x). "// &
2908 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2909 : "the highest MO and to 3 for the highest MO-2. "// &
2910 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2911 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2912 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2913 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2914 : "Do not set to zero or negative values.", &
2915 9560 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2916 9560 : CALL section_add_keyword(subsection, keyword)
2917 9560 : CALL keyword_release(keyword)
2918 :
2919 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2920 : description="Specifies the MO according to "// &
2921 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2922 : "of MARK_STATES in MOLECULAR_STATES", &
2923 9560 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2924 9560 : CALL section_add_keyword(subsection, keyword)
2925 9560 : CALL keyword_release(keyword)
2926 :
2927 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2928 : description="Spin of the MO (x) to be modified.", &
2929 : enum_c_vals=s2a("Alpha", "Beta"), &
2930 : enum_i_vals=[1, 2], & ! direct index in array
2931 : default_i_val=1, &
2932 9560 : enum_desc=s2a("Majority spin", "Minority spin"))
2933 9560 : CALL section_add_keyword(subsection, keyword)
2934 9560 : CALL keyword_release(keyword)
2935 :
2936 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2937 : description="Scaling factor of the original variable (b).", &
2938 9560 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2939 9560 : CALL section_add_keyword(subsection, keyword)
2940 9560 : CALL keyword_release(keyword)
2941 :
2942 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2943 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2944 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2945 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2946 : usage="ORIG_TYPE OCCUPIED", &
2947 : default_i_val=wfn_mix_orig_occ, &
2948 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2949 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2950 : "The original MO is taken from the result of additional MOs calculated a "// &
2951 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2952 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2953 : "ORIG_EXT_FILE_NAME to define its name."), &
2954 9560 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2955 9560 : CALL section_add_keyword(subsection, keyword)
2956 9560 : CALL keyword_release(keyword)
2957 :
2958 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2959 : description="Name of the wavefunction file to read the original MO from. "// &
2960 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2961 : "If no file is specified, the run will crash. "// &
2962 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2963 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2964 : "from the SCF cycle.", &
2965 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2966 9560 : default_lc_val="EMPTY")
2967 9560 : CALL section_add_keyword(subsection, keyword)
2968 9560 : CALL keyword_release(keyword)
2969 :
2970 9560 : CALL section_add_subsection(section, subsection)
2971 9560 : CALL section_release(subsection)
2972 :
2973 9560 : END SUBROUTINE create_wfn_mix_section
2974 :
2975 : ! **************************************************************************************************
2976 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2977 : !> \param section the section to be created
2978 : !> \par History
2979 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2980 : !> \author Mohammad Hossein Bani-Hashemian
2981 : ! **************************************************************************************************
2982 9560 : SUBROUTINE create_implicit_psolver_section(section)
2983 : TYPE(section_type), POINTER :: section
2984 :
2985 : TYPE(keyword_type), POINTER :: keyword
2986 : TYPE(section_type), POINTER :: print_key
2987 :
2988 9560 : CPASSERT(.NOT. ASSOCIATED(section))
2989 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2990 : description="Controls printing of cube files for data from the implicit "// &
2991 : "(generalized) Poisson solver.", &
2992 : citations=[BaniHashemian2016], &
2993 19120 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2994 :
2995 9560 : NULLIFY (keyword, print_key)
2996 :
2997 : ! dielectric constant function
2998 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2999 : description="Controls the printing of a cube file with dielectric constant from "// &
3000 : "the implicit (generalized) Poisson solver.", &
3001 9560 : print_level=high_print_level, filename="")
3002 :
3003 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3004 : description="The stride (X,Y,Z) used to write the cube file "// &
3005 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3006 : " 1 number valid for all components.", &
3007 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3008 9560 : CALL section_add_keyword(print_key, keyword)
3009 9560 : CALL keyword_release(keyword)
3010 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3011 : description="append the cube files when they already exist", &
3012 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3013 9560 : CALL section_add_keyword(print_key, keyword)
3014 9560 : CALL keyword_release(keyword)
3015 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3016 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3017 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3018 9560 : CALL section_add_keyword(print_key, keyword)
3019 9560 : CALL keyword_release(keyword)
3020 :
3021 9560 : CALL section_add_subsection(section, print_key)
3022 9560 : CALL section_release(print_key)
3023 :
3024 : ! dirichlet type constraints
3025 : CALL cp_print_key_section_create( &
3026 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
3027 : description="Controls the printing of cube files with unit step functions (constraints)"// &
3028 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
3029 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
3030 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
3031 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
3032 : " switched off.", &
3033 9560 : print_level=high_print_level, filename="")
3034 :
3035 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
3036 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
3037 : "generates cube files as many as the total number of tiles.", &
3038 : usage="TILE_CUBES <logical>", &
3039 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3040 9560 : CALL section_add_keyword(print_key, keyword)
3041 9560 : CALL keyword_release(keyword)
3042 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3043 : description="The stride (X,Y,Z) used to write the cube file "// &
3044 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3045 : " 1 number valid for all components.", &
3046 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3047 9560 : CALL section_add_keyword(print_key, keyword)
3048 9560 : CALL keyword_release(keyword)
3049 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3050 : description="append the cube files when they already exist", &
3051 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3052 9560 : CALL section_add_keyword(print_key, keyword)
3053 9560 : CALL keyword_release(keyword)
3054 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3055 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3056 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3057 9560 : CALL section_add_keyword(print_key, keyword)
3058 9560 : CALL keyword_release(keyword)
3059 :
3060 9560 : CALL section_add_subsection(section, print_key)
3061 9560 : CALL section_release(print_key)
3062 :
3063 : ! charge introduced by Lagrange multipliers
3064 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
3065 : description="Controls the printing of cube files with penalty charges induced to "// &
3066 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
3067 9560 : print_level=high_print_level, filename="")
3068 :
3069 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
3070 : description="The stride (X,Y,Z) used to write the cube file "// &
3071 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
3072 : " 1 number valid for all components.", &
3073 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
3074 9560 : CALL section_add_keyword(print_key, keyword)
3075 9560 : CALL keyword_release(keyword)
3076 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
3077 : description="append the cube files when they already exist", &
3078 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
3079 9560 : CALL section_add_keyword(print_key, keyword)
3080 9560 : CALL keyword_release(keyword)
3081 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FILE_SIZE_MB", &
3082 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
3083 9560 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
3084 9560 : CALL section_add_keyword(print_key, keyword)
3085 9560 : CALL keyword_release(keyword)
3086 :
3087 9560 : CALL section_add_subsection(section, print_key)
3088 9560 : CALL section_release(print_key)
3089 :
3090 9560 : END SUBROUTINE create_implicit_psolver_section
3091 :
3092 : ! **************************************************************************************************
3093 : !> \brief creates the interpolation section for the periodic QM/MM
3094 : !> \param section ...
3095 : !> \author tlaino
3096 : ! **************************************************************************************************
3097 9560 : SUBROUTINE create_gspace_interp_section(section)
3098 : TYPE(section_type), POINTER :: section
3099 :
3100 : TYPE(keyword_type), POINTER :: keyword
3101 : TYPE(section_type), POINTER :: print_key
3102 :
3103 9560 : CPASSERT(.NOT. ASSOCIATED(section))
3104 : CALL section_create(section, __LOCATION__, name="interpolator", &
3105 : description="controls the interpolation for the G-space term", &
3106 9560 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
3107 :
3108 9560 : NULLIFY (keyword, print_key)
3109 :
3110 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
3111 : description="the approximate inverse to use to get the starting point"// &
3112 : " for the linear solver of the spline3 methods", &
3113 : usage="aint_precond copy", &
3114 : default_i_val=precond_spl3_aint, &
3115 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3116 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3117 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3118 9560 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3119 9560 : CALL section_add_keyword(section, keyword)
3120 9560 : CALL keyword_release(keyword)
3121 :
3122 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
3123 : description="The preconditioner used"// &
3124 : " for the linear solver of the spline3 methods", &
3125 : usage="precond copy", &
3126 : default_i_val=precond_spl3_3, &
3127 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
3128 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
3129 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
3130 9560 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
3131 9560 : CALL section_add_keyword(section, keyword)
3132 9560 : CALL keyword_release(keyword)
3133 :
3134 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
3135 : description="accuracy on the solution for spline3 the interpolators", &
3136 9560 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
3137 9560 : CALL section_add_keyword(section, keyword)
3138 9560 : CALL keyword_release(keyword)
3139 :
3140 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
3141 : description="accuracy on the residual for spline3 the interpolators", &
3142 9560 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
3143 9560 : CALL section_add_keyword(section, keyword)
3144 9560 : CALL keyword_release(keyword)
3145 :
3146 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
3147 : variants=['maxiter'], &
3148 : description="the maximum number of iterations", &
3149 19120 : usage="max_iter 200", default_i_val=100)
3150 9560 : CALL section_add_keyword(section, keyword)
3151 9560 : CALL keyword_release(keyword)
3152 :
3153 9560 : NULLIFY (print_key)
3154 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
3155 : description="if convergence information about the linear solver"// &
3156 : " of the spline methods should be printed", &
3157 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
3158 : each_iter_values=[10], filename="__STD_OUT__", &
3159 9560 : add_last=add_last_numeric)
3160 9560 : CALL section_add_subsection(section, print_key)
3161 9560 : CALL section_release(print_key)
3162 :
3163 9560 : END SUBROUTINE create_gspace_interp_section
3164 :
3165 : END MODULE input_cp2k_print_dft
|
