Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the print section of the dft input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_print_dft
16 : USE basis_set_types, ONLY: basis_sort_default, &
17 : basis_sort_zet
18 : USE bibliography, ONLY: &
19 : Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
20 : Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
21 : Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
22 : Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
23 : Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
24 : Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
25 : Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
26 : VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
27 : Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
28 : USE cp_output_handling, ONLY: add_last_numeric, &
29 : cp_print_key_section_create, &
30 : debug_print_level, &
31 : high_print_level, &
32 : low_print_level, &
33 : medium_print_level, &
34 : silent_print_level
35 : USE cp_spline_utils, ONLY: pw_interp, &
36 : spline3_nopbc_interp, &
37 : spline3_pbc_interp
38 : USE cp_units, ONLY: cp_unit_to_cp2k
39 : USE input_constants, ONLY: &
40 : atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
41 : bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
42 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
43 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
44 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
45 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
46 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
47 : diag_filter_matrix, diag_ot, diag_standard, do_admm_aux_exch_func_bee, &
48 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
49 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
50 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
51 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
52 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
53 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
54 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
55 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
56 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
57 : do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
58 : do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
59 : do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
60 : do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
61 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
62 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
63 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
64 : do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
65 : do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
66 : do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
67 : do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
68 : do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
69 : ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
70 : embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
71 : eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
72 : eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
73 : gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
74 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
75 : jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
76 : kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
77 : ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
78 : mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
79 : numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
80 : orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
81 : ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
82 : ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
83 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
84 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
85 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
86 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
87 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
88 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
89 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
90 : outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
91 : qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
92 : random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
93 : rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
94 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
154 : do_pw_grid_blocked_free, &
155 : do_pw_grid_blocked_true
156 : USE pw_spline_utils, ONLY: no_precond, &
157 : precond_spl3_1, &
158 : precond_spl3_2, &
159 : precond_spl3_3, &
160 : precond_spl3_aint, &
161 : precond_spl3_aint2
162 : USE qs_density_mixing_types, ONLY: create_mixing_section
163 : USE qs_fb_input, ONLY: create_filtermatrix_section
164 : USE qs_mom_types, ONLY: create_mom_section
165 : USE string_utilities, ONLY: newline, &
166 : s2a
167 : #include "./base/base_uses.f90"
168 :
169 : IMPLICIT NONE
170 : PRIVATE
171 :
172 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
173 :
174 : PUBLIC :: create_print_dft_section, create_pdos_section
175 :
176 : CONTAINS
177 :
178 : ! **************************************************************************************************
179 : !> \brief Create the print dft section
180 : !> \param section the section to create
181 : !> \author teo
182 : ! **************************************************************************************************
183 9312 : SUBROUTINE create_print_dft_section(section)
184 : TYPE(section_type), POINTER :: section
185 :
186 : TYPE(keyword_type), POINTER :: keyword
187 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
188 :
189 9312 : CPASSERT(.NOT. ASSOCIATED(section))
190 : CALL section_create(section, __LOCATION__, name="PRINT", &
191 : description="Section of possible print options in DFT code.", &
192 9312 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
193 :
194 9312 : NULLIFY (print_key, keyword, subsection)
195 :
196 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
197 : description="Controls the printing of the banner of the MM program", &
198 9312 : print_level=silent_print_level, filename="__STD_OUT__")
199 9312 : CALL section_add_subsection(section, print_key)
200 9312 : CALL section_release(print_key)
201 :
202 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
203 : description="Controls the printing of a file with all basis sets used.", &
204 9312 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
205 9312 : CALL section_add_subsection(section, print_key)
206 9312 : CALL section_release(print_key)
207 :
208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
209 : description="Controls the printing of the kinetic energy", &
210 9312 : print_level=high_print_level, filename="__STD_OUT__")
211 9312 : CALL section_add_subsection(section, print_key)
212 9312 : CALL section_release(print_key)
213 :
214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
215 : description="Print all derivatives after the DFT calculation", &
216 9312 : print_level=high_print_level, filename="__STD_OUT__")
217 : CALL keyword_create(keyword, __LOCATION__, &
218 : name="ndigits", &
219 : description="Specify the number of digits used to print derivatives", &
220 9312 : default_i_val=6)
221 9312 : CALL section_add_keyword(print_key, keyword)
222 9312 : CALL keyword_release(keyword)
223 :
224 9312 : CALL section_add_subsection(section, print_key)
225 9312 : CALL section_release(print_key)
226 :
227 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
228 : description="Controls the printing of the neighbor lists", &
229 9312 : print_level=debug_print_level, filename="", unit_str="angstrom")
230 : CALL keyword_create(keyword, __LOCATION__, &
231 : name="sab_orb", &
232 : description="Activates the printing of the orbital "// &
233 : "orbital neighbor lists, "// &
234 : "i.e. the overlap neighbor lists", &
235 : default_l_val=.FALSE., &
236 9312 : lone_keyword_l_val=.TRUE.)
237 9312 : CALL section_add_keyword(print_key, keyword)
238 9312 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, &
241 : name="sab_aux_fit", &
242 : description="Activates the printing of the orbital "// &
243 : "orbital neighbor lists wavefunction fitting basis, "// &
244 : "i.e. the overlap neighbor lists", &
245 : default_l_val=.FALSE., &
246 9312 : lone_keyword_l_val=.TRUE.)
247 9312 : CALL section_add_keyword(print_key, keyword)
248 9312 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, &
251 : name="sab_aux_fit_vs_orb", &
252 : description="Activates the printing of the orbital "// &
253 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
254 : "and the orbital basis, i.e. the overlap neighbor lists", &
255 : default_l_val=.FALSE., &
256 9312 : lone_keyword_l_val=.TRUE.)
257 9312 : CALL section_add_keyword(print_key, keyword)
258 9312 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create(keyword, __LOCATION__, &
261 : name="sab_scp", &
262 : description="Activates the printing of the vdW SCP "// &
263 : "neighbor lists ", &
264 : default_l_val=.FALSE., &
265 9312 : lone_keyword_l_val=.TRUE.)
266 9312 : CALL section_add_keyword(print_key, keyword)
267 9312 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, &
270 : name="sab_vdw", &
271 : description="Activates the printing of the vdW "// &
272 : "neighbor lists (from DFT, DFTB, SE), "// &
273 : "i.e. the dispersion neighbor lists", &
274 : default_l_val=.FALSE., &
275 9312 : lone_keyword_l_val=.TRUE.)
276 9312 : CALL section_add_keyword(print_key, keyword)
277 9312 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, &
280 : name="sab_cn", &
281 : description="Activates the printing of the "// &
282 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
283 : default_l_val=.FALSE., &
284 9312 : lone_keyword_l_val=.TRUE.)
285 9312 : CALL section_add_keyword(print_key, keyword)
286 9312 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, &
289 : name="sac_ae", &
290 : description="Activates the printing of the orbital "// &
291 : "nuclear attraction neighbor lists (erfc potential)", &
292 : default_l_val=.FALSE., &
293 9312 : lone_keyword_l_val=.TRUE.)
294 9312 : CALL section_add_keyword(print_key, keyword)
295 9312 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, &
298 : name="sac_ppl", &
299 : description="Activates the printing of the orbital "// &
300 : "GTH-PPL neighbor lists (local part of the "// &
301 : "Goedecker-Teter-Hutter pseudo potentials)", &
302 : default_l_val=.FALSE., &
303 9312 : lone_keyword_l_val=.TRUE.)
304 9312 : CALL section_add_keyword(print_key, keyword)
305 9312 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="sap_ppnl", &
309 : description="Activates the printing of the orbital "// &
310 : "GTH-PPNL neighbor lists (non-local part of the "// &
311 : "Goedecker-Teter-Hutter pseudo potentials)", &
312 : default_l_val=.FALSE., &
313 9312 : lone_keyword_l_val=.TRUE.)
314 9312 : CALL section_add_keyword(print_key, keyword)
315 9312 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, &
318 : name="sap_oce", &
319 : description="Activates the printing of the orbital "// &
320 : "PAW-projector neighbor lists (only GAPW)", &
321 : default_l_val=.FALSE., &
322 9312 : lone_keyword_l_val=.TRUE.)
323 9312 : CALL section_add_keyword(print_key, keyword)
324 9312 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, &
327 : name="sab_se", &
328 : description="Activates the printing of the two-center "// &
329 : "neighbor lists for Coulomb type interactions in NDDO ", &
330 : default_l_val=.FALSE., &
331 9312 : lone_keyword_l_val=.TRUE.)
332 9312 : CALL section_add_keyword(print_key, keyword)
333 9312 : CALL keyword_release(keyword)
334 :
335 : CALL keyword_create(keyword, __LOCATION__, &
336 : name="sab_lrc", &
337 : description="Activates the printing of the long-range SE correction "// &
338 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
339 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
340 9312 : CALL section_add_keyword(print_key, keyword)
341 9312 : CALL keyword_release(keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, &
344 : name="sab_tbe", &
345 : description="Activates the printing of the DFTB Ewald "// &
346 : "neighbor lists ", &
347 : default_l_val=.FALSE., &
348 9312 : lone_keyword_l_val=.TRUE.)
349 9312 : CALL section_add_keyword(print_key, keyword)
350 9312 : CALL keyword_release(keyword)
351 :
352 : CALL keyword_create(keyword, __LOCATION__, &
353 : name="sab_xtbe", &
354 : description="Activates the printing of the xTB sr-Coulomb "// &
355 : "neighbor lists ", &
356 : default_l_val=.FALSE., &
357 9312 : lone_keyword_l_val=.TRUE.)
358 9312 : CALL section_add_keyword(print_key, keyword)
359 9312 : CALL keyword_release(keyword)
360 :
361 : CALL keyword_create(keyword, __LOCATION__, &
362 : name="sab_core", &
363 : description="Activates the printing of core interaction "// &
364 : "neighbor lists ", &
365 : default_l_val=.FALSE., &
366 9312 : lone_keyword_l_val=.TRUE.)
367 9312 : CALL section_add_keyword(print_key, keyword)
368 9312 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, &
371 : name="sab_xb", &
372 : description="Activates the printing of XB interaction from (xTB) "// &
373 : "neighbor lists ", &
374 : default_l_val=.FALSE., &
375 9312 : lone_keyword_l_val=.TRUE.)
376 9312 : CALL section_add_keyword(print_key, keyword)
377 9312 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, &
380 : name="sab_xtb_nonbond", &
381 : description="Activates the printing of nonbonded interaction from (xTB) "// &
382 : "neighbor lists ", &
383 : default_l_val=.FALSE., &
384 9312 : lone_keyword_l_val=.TRUE.)
385 9312 : CALL section_add_keyword(print_key, keyword)
386 9312 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create(keyword, __LOCATION__, &
389 : name="soo_list", &
390 : description="Activates the printing of RI orbital-orbital "// &
391 : "neighbor lists ", &
392 : default_l_val=.FALSE., &
393 9312 : lone_keyword_l_val=.TRUE.)
394 9312 : CALL section_add_keyword(print_key, keyword)
395 9312 : CALL keyword_release(keyword)
396 :
397 : CALL keyword_create(keyword, __LOCATION__, &
398 : name="sip_list", &
399 : description="Activates the printing of RI basis-projector interaction "// &
400 : "neighbor lists ", &
401 : default_l_val=.FALSE., &
402 9312 : lone_keyword_l_val=.TRUE.)
403 9312 : CALL section_add_keyword(print_key, keyword)
404 9312 : CALL keyword_release(keyword)
405 :
406 : CALL keyword_create(keyword, __LOCATION__, &
407 : name="sab_cneo", &
408 : description="Activates the printing of the nuclear orbital "// &
409 : "nuclear repulsion neighbor lists (erfc potential)", &
410 : default_l_val=.FALSE., &
411 9312 : lone_keyword_l_val=.TRUE.)
412 9312 : CALL section_add_keyword(print_key, keyword)
413 9312 : CALL keyword_release(keyword)
414 :
415 9312 : CALL section_add_subsection(section, print_key)
416 9312 : CALL section_release(print_key)
417 :
418 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
419 : description="Activates the printing of the subcells used for the "// &
420 : "generation of neighbor lists.", unit_str="angstrom", &
421 9312 : print_level=high_print_level, filename="__STD_OUT__")
422 9312 : CALL section_add_subsection(section, print_key)
423 9312 : CALL section_release(print_key)
424 :
425 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
426 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
427 9312 : print_level=debug_print_level, filename="__STD_OUT__")
428 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
429 : description="Print only the matrix data, not the row and column headers", &
430 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
431 9312 : CALL section_add_keyword(print_key, keyword)
432 9312 : CALL keyword_release(keyword)
433 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
434 : description="Specify the number of digits used to print the AO matrices", &
435 9312 : default_i_val=6)
436 9312 : CALL section_add_keyword(print_key, keyword)
437 9312 : CALL keyword_release(keyword)
438 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
439 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
440 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
441 9312 : CALL section_add_keyword(print_key, keyword)
442 9312 : CALL keyword_release(keyword)
443 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
444 : description="If the printkey is activated controls the printing of the density (P) matrix", &
445 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
446 9312 : CALL section_add_keyword(print_key, keyword)
447 9312 : CALL keyword_release(keyword)
448 :
449 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
450 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
451 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
452 9312 : CALL section_add_keyword(print_key, keyword)
453 9312 : CALL keyword_release(keyword)
454 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
455 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
456 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
457 9312 : CALL section_add_keyword(print_key, keyword)
458 9312 : CALL keyword_release(keyword)
459 : CALL keyword_create( &
460 : keyword, __LOCATION__, name="MATRIX_VXC", &
461 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
462 : "Only the GGA part for GPW is printed", &
463 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
464 9312 : CALL section_add_keyword(print_key, keyword)
465 9312 : CALL keyword_release(keyword)
466 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
467 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
468 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
469 9312 : CALL section_add_keyword(print_key, keyword)
470 9312 : CALL keyword_release(keyword)
471 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
472 : description="If the printkey is activated controls the printing of the overlap matrix", &
473 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
474 9312 : CALL section_add_keyword(print_key, keyword)
475 9312 : CALL keyword_release(keyword)
476 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
477 : description="Controls the printing of the [H,r] commutator matrix", &
478 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
479 9312 : CALL section_add_keyword(print_key, keyword)
480 9312 : CALL keyword_release(keyword)
481 :
482 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
483 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
484 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
485 9312 : CALL section_add_keyword(print_key, keyword)
486 9312 : CALL keyword_release(keyword)
487 : CALL keyword_create( &
488 : keyword, __LOCATION__, name="PSO", &
489 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
490 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
491 9312 : CALL section_add_keyword(print_key, keyword)
492 9312 : CALL keyword_release(keyword)
493 : CALL keyword_create( &
494 : keyword, __LOCATION__, name="EFG", &
495 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
496 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 9312 : CALL section_add_keyword(print_key, keyword)
498 9312 : CALL keyword_release(keyword)
499 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
500 : description="If the printkey is activated controls the printing of the potential energy matrix", &
501 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
502 9312 : CALL section_add_keyword(print_key, keyword)
503 9312 : CALL keyword_release(keyword)
504 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
505 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
506 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
507 9312 : CALL section_add_keyword(print_key, keyword)
508 9312 : CALL keyword_release(keyword)
509 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
510 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
511 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
512 9312 : CALL section_add_keyword(print_key, keyword)
513 9312 : CALL keyword_release(keyword)
514 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
515 : description="If the printkey is activated controls the printing of the w matrix", &
516 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
517 9312 : CALL section_add_keyword(print_key, keyword)
518 9312 : CALL keyword_release(keyword)
519 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
520 : description="If the printkey is activated controls the printing of the w matrix", &
521 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
522 9312 : CALL section_add_keyword(print_key, keyword)
523 9312 : CALL keyword_release(keyword)
524 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
525 : description="If the printkey is activated controls the printing "// &
526 : "of derivatives (for the matrixes that support this)", &
527 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
528 9312 : CALL section_add_keyword(print_key, keyword)
529 9312 : CALL keyword_release(keyword)
530 9312 : CALL section_add_subsection(section, print_key)
531 9312 : CALL section_release(print_key)
532 :
533 : CALL cp_print_key_section_create( &
534 : print_key, __LOCATION__, "MO", &
535 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
536 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
537 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
538 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
539 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
540 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
541 9312 : print_level=high_print_level, filename="__STD_OUT__")
542 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
543 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
544 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
545 9312 : CALL section_add_keyword(print_key, keyword)
546 9312 : CALL keyword_release(keyword)
547 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
548 : variants=s2a("EIGENVALUES", "EIGVALS"), &
549 : description="Print the MO energies (eigenvalues).", &
550 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
551 9312 : CALL section_add_keyword(print_key, keyword)
552 9312 : CALL keyword_release(keyword)
553 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
554 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
555 : description="Print the MO coefficients (eigenvectors).", &
556 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
557 9312 : CALL section_add_keyword(print_key, keyword)
558 9312 : CALL keyword_release(keyword)
559 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
560 : variants=s2a("OCCNUMS"), &
561 : description="Print the MO occupation numbers.", &
562 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
563 9312 : CALL section_add_keyword(print_key, keyword)
564 9312 : CALL keyword_release(keyword)
565 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
566 : variants=s2a("OCCNUMSTATS"), &
567 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
568 : " First logical toggles stats printing, first real is the occupied threshold.", &
569 : type_of_var=char_t, n_var=-1, &
570 : default_c_vals=[".FALSE.", "1.0E-6 "], &
571 : lone_keyword_c_vals=[".TRUE."], &
572 37248 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
573 9312 : CALL section_add_keyword(print_key, keyword)
574 9312 : CALL keyword_release(keyword)
575 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
576 : description="Specify the number of digits used to print the MO information.", &
577 9312 : default_i_val=6)
578 9312 : CALL section_add_keyword(print_key, keyword)
579 9312 : CALL keyword_release(keyword)
580 : CALL keyword_create(keyword, __LOCATION__, &
581 : name="MO_INDEX_RANGE", &
582 : variants=s2a("MO_RANGE", "RANGE"), &
583 : description="Print only the requested subset of MOs. The indices of the first and "// &
584 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
585 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
586 : repeats=.FALSE., &
587 : n_var=2, &
588 : type_of_var=integer_t, &
589 : default_i_vals=[0, 0], &
590 9312 : usage="MO_INDEX_RANGE 10 15")
591 9312 : CALL section_add_keyword(print_key, keyword)
592 9312 : CALL keyword_release(keyword)
593 9312 : CALL section_add_subsection(section, print_key)
594 9312 : CALL section_release(print_key)
595 :
596 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
597 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
598 9312 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
599 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
600 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
601 : usage="NDIGITS {int}", &
602 9312 : default_i_val=3)
603 9312 : CALL section_add_keyword(print_key, keyword)
604 9312 : CALL keyword_release(keyword)
605 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
606 : description="Representation of Gaussian-type orbitals", &
607 : default_i_val=gto_spherical, &
608 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
609 : enum_desc=s2a( &
610 : "Cartesian Gaussian orbitals. Use with caution", &
611 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
612 9312 : enum_i_vals=[gto_cartesian, gto_spherical])
613 9312 : CALL section_add_keyword(print_key, keyword)
614 9312 : CALL keyword_release(keyword)
615 9312 : CALL section_add_subsection(section, print_key)
616 9312 : CALL section_release(print_key)
617 :
618 9312 : CALL create_mo_cubes_section(print_key)
619 9312 : CALL section_add_subsection(section, print_key)
620 9312 : CALL section_release(print_key)
621 :
622 9312 : CALL create_stm_section(print_key)
623 9312 : CALL section_add_subsection(section, print_key)
624 9312 : CALL section_release(print_key)
625 :
626 9312 : CALL create_wfn_mix_section(subsection)
627 9312 : CALL section_add_subsection(section, subsection)
628 9312 : CALL section_release(subsection)
629 :
630 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
631 : description="Write a TREXIO file to disk.", &
632 9312 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
633 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
634 : description="Body of Filename for the trexio file.", &
635 : usage="FILENAME {name}", default_c_val="TREXIO", &
636 9312 : type_of_var=char_t)
637 9312 : CALL section_add_keyword(subsection, keyword)
638 9312 : CALL keyword_release(keyword)
639 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
640 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
641 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
642 9312 : CALL section_add_keyword(subsection, keyword)
643 9312 : CALL keyword_release(keyword)
644 9312 : CALL section_add_subsection(section, subsection)
645 9312 : CALL section_release(subsection)
646 :
647 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
648 : description="Controls the printing of some gapw related information (debug).", &
649 9312 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
650 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
651 : description="If the printkey is activated controls if information on"// &
652 : " the projectors is printed.", &
653 9312 : print_level=debug_print_level, filename="__STD_OUT__")
654 9312 : CALL section_add_subsection(subsection, print_key)
655 9312 : CALL section_release(print_key)
656 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
657 : description="If the printkey is activated controls if information on rho0 is printed.", &
658 9312 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
659 9312 : CALL section_add_subsection(subsection, print_key)
660 9312 : CALL section_release(print_key)
661 9312 : CALL section_add_subsection(section, subsection)
662 9312 : CALL section_release(subsection)
663 :
664 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
665 : description="Controls the printing of dft control parameters.", &
666 9312 : print_level=medium_print_level, filename="__STD_OUT__")
667 9312 : CALL section_add_subsection(section, print_key)
668 9312 : CALL section_release(print_key)
669 :
670 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
671 : description="Controls the printing of kpoint information.", &
672 9312 : print_level=medium_print_level, filename="__STD_OUT__")
673 9312 : CALL section_add_subsection(section, print_key)
674 9312 : CALL section_release(print_key)
675 :
676 9312 : NULLIFY (subsection)
677 9312 : CALL create_bandstructure_section(subsection)
678 9312 : CALL section_add_subsection(section, subsection)
679 9312 : CALL section_release(subsection)
680 :
681 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
682 : description="Controls the checking and printing of an estimate "// &
683 : "of the overlap matrix condition number", &
684 9312 : print_level=debug_print_level, filename="__STD_OUT__")
685 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
686 : description="Calculate an estimate of the 1-norm condition number", &
687 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
688 9312 : CALL section_add_keyword(print_key, keyword)
689 9312 : CALL keyword_release(keyword)
690 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
691 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
692 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
693 9312 : CALL section_add_keyword(print_key, keyword)
694 9312 : CALL keyword_release(keyword)
695 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
696 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
697 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
698 9312 : CALL section_add_keyword(print_key, keyword)
699 9312 : CALL keyword_release(keyword)
700 9312 : CALL section_add_subsection(section, print_key)
701 9312 : CALL section_release(print_key)
702 :
703 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
704 : description="Controls the printing of cube files with "// &
705 : "the electronic density and, for LSD calculations, the spin density.", &
706 9312 : print_level=high_print_level, filename="")
707 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
708 : description="The stride (X,Y,Z) used to write the cube file "// &
709 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
710 : " 1 number valid for all components.", &
711 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
712 9312 : CALL section_add_keyword(print_key, keyword)
713 9312 : CALL keyword_release(keyword)
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
716 : description="Which parts of the density to include. In GAPW the electronic density "// &
717 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
718 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
719 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
720 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
721 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
722 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
723 : "only contain the valence electron density.", &
724 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
725 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
726 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
727 : "Print (hard+soft) density. Only has an effect "// &
728 : "if PAW atoms are present. NOTE: The total "// &
729 : "in real space might exhibit unphysical features "// &
730 : "like spikes due to the finite and thus "// &
731 : "truncated g vector", &
732 : "Print only the soft density"), &
733 : enum_i_vals=[e_dens_total_hard_approx, &
734 : e_dens_total_density, &
735 : e_dens_soft_density], &
736 9312 : default_i_val=e_dens_total_hard_approx)
737 9312 : CALL section_add_keyword(print_key, keyword)
738 9312 : CALL keyword_release(keyword)
739 :
740 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
741 : description="append the cube files when they already exist", &
742 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
743 9312 : CALL section_add_keyword(print_key, keyword)
744 9312 : CALL keyword_release(keyword)
745 :
746 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
747 : description="It activates the print out of exponents and coefficients for the"// &
748 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
749 : " The resulting core dansities are needed to compute the form factors."// &
750 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
751 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
752 : " In this case the keyword SOFT_DENSITY is enabled.", &
753 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
754 9312 : CALL section_add_keyword(print_key, keyword)
755 9312 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
758 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
759 9312 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
760 9312 : CALL section_add_keyword(print_key, keyword)
761 9312 : CALL keyword_release(keyword)
762 :
763 9312 : CALL section_add_subsection(section, print_key)
764 9312 : CALL section_release(print_key)
765 :
766 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
767 : description="Controls printing of cube files with "// &
768 : "the total density (electrons+atomic core). Note that "// &
769 : "the value of the total density is positive where the "// &
770 : "electron density dominates and negative where the core is. "// &
771 : "When GPW is enabled this will simply print the combined density "// &
772 : "of the valence electrons and charge-balanced core. In GAPW the "// &
773 : "electronic density (hard+soft plus a correction term) is printed "// &
774 : "together with the charge-balanced core density to produce a complete "// &
775 : "representation of the total density.", &
776 9312 : print_level=high_print_level, filename="")
777 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
778 : description="The stride (X,Y,Z) used to write the cube file "// &
779 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
780 : " 1 number valid for all components.", &
781 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
782 9312 : CALL section_add_keyword(print_key, keyword)
783 9312 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
786 : description="append the cube files when they already exist", &
787 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
788 9312 : CALL section_add_keyword(print_key, keyword)
789 9312 : CALL keyword_release(keyword)
790 :
791 9312 : CALL section_add_subsection(section, print_key)
792 9312 : CALL section_release(print_key)
793 :
794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
795 : description="Controls the printing of a cube file with eletrostatic"// &
796 : " potential generated by the total density (electrons+ions). It is"// &
797 : " valid only for QS with GPW formalism."// &
798 : " Note that by convention the potential has opposite sign than the expected physical one.", &
799 9312 : print_level=high_print_level, filename="")
800 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
801 : description="The stride (X,Y,Z) used to write the cube file "// &
802 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
803 : " 1 number valid for all components.", &
804 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
805 9312 : CALL section_add_keyword(print_key, keyword)
806 9312 : CALL keyword_release(keyword)
807 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
808 : description="append the cube files when they already exist", &
809 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
810 9312 : CALL section_add_keyword(print_key, keyword)
811 9312 : CALL keyword_release(keyword)
812 :
813 9312 : CALL section_add_subsection(section, print_key)
814 9312 : CALL section_release(print_key)
815 :
816 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
817 : description="Controls the printing of a cube file with external"// &
818 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
819 9312 : print_level=high_print_level, filename="")
820 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
821 : description="The stride (X,Y,Z) used to write the cube file "// &
822 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
823 : " 1 number valid for all components.", &
824 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
825 9312 : CALL section_add_keyword(print_key, keyword)
826 9312 : CALL keyword_release(keyword)
827 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
828 : description="append the cube files when they already exist", &
829 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
830 9312 : CALL section_add_keyword(print_key, keyword)
831 9312 : CALL keyword_release(keyword)
832 :
833 9312 : CALL section_add_subsection(section, print_key)
834 9312 : CALL section_release(print_key)
835 :
836 : ! Output of BQB volumetric files
837 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
838 : description="Controls the output of the electron density to the losslessly"// &
839 : " compressed BQB file format, see [Brehm2018]"// &
840 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
841 : " Currently does not work with changing cell vector (NpT ensemble).", &
842 : print_level=debug_print_level + 1, filename="", &
843 18624 : citations=[Brehm2018])
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
846 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
847 9312 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
848 9312 : CALL section_add_keyword(print_key, keyword)
849 9312 : CALL keyword_release(keyword)
850 :
851 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
852 : description="Stores the step number and simulation time in the comment line of each BQB"// &
853 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
854 9312 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
855 9312 : CALL section_add_keyword(print_key, keyword)
856 9312 : CALL keyword_release(keyword)
857 :
858 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
859 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
860 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
861 9312 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
862 9312 : CALL section_add_keyword(print_key, keyword)
863 9312 : CALL keyword_release(keyword)
864 :
865 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
866 : description="Specify this keyword to overwrite the output BQB file if"// &
867 : " it already exists. By default, the data is appended to an existing file.", &
868 9312 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
869 9312 : CALL section_add_keyword(print_key, keyword)
870 9312 : CALL keyword_release(keyword)
871 :
872 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
873 : description="Controls how many previous steps are taken into account for extrapolation in"// &
874 : " compression. Use a value of 1 to compress the frames independently.", &
875 9312 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
876 9312 : CALL section_add_keyword(print_key, keyword)
877 9312 : CALL keyword_release(keyword)
878 :
879 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
880 : description="Allows to supply previously optimized compression parameters via a"// &
881 : " parameter key (alphanumeric character sequence starting with 'at')."// &
882 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
883 : " assume it is a variable name in the input", &
884 9312 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
885 9312 : CALL section_add_keyword(print_key, keyword)
886 9312 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
889 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
890 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
891 : default_i_val=bqb_opt_quick, &
892 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
893 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
894 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
895 9312 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
896 9312 : CALL section_add_keyword(print_key, keyword)
897 9312 : CALL keyword_release(keyword)
898 :
899 9312 : CALL section_add_subsection(section, print_key)
900 9312 : CALL section_release(print_key)
901 :
902 : ! Voronoi Integration via LibVori
903 9312 : CALL create_print_voronoi_section(print_key)
904 9312 : CALL section_add_subsection(section, print_key)
905 9312 : CALL section_release(print_key)
906 :
907 : ! cube files for data generated by the implicit (generalized) Poisson solver
908 9312 : CALL create_implicit_psolver_section(subsection)
909 9312 : CALL section_add_subsection(section, subsection)
910 9312 : CALL section_release(subsection)
911 :
912 : ! ZMP adding the print section for the v_xc cube
913 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
914 : description="Controls the printing of a cube file with xc"// &
915 : " potential generated by the ZMP method (for the moment). It is"// &
916 : " valid only for QS with GPW formalism .", &
917 9312 : print_level=high_print_level, filename="")
918 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
919 : description="The stride (X,Y,Z) used to write the cube file "// &
920 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
921 : " 1 number valid for all components.", &
922 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
923 9312 : CALL section_add_keyword(print_key, keyword)
924 9312 : CALL keyword_release(keyword)
925 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
926 : description="append the cube files when they already exist", &
927 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
928 9312 : CALL section_add_keyword(print_key, keyword)
929 9312 : CALL keyword_release(keyword)
930 :
931 9312 : CALL section_add_subsection(section, print_key)
932 9312 : CALL section_release(print_key)
933 :
934 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
935 : description="Controls the printing of cube files with electric"// &
936 : " field generated by the total density (electrons+ions). It is"// &
937 : " valid only for QS with GPW formalism.", &
938 9312 : print_level=high_print_level, filename="")
939 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
940 : description="The stride (X,Y,Z) used to write the cube file "// &
941 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
942 : " 1 number valid for all components.", &
943 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
944 9312 : CALL section_add_keyword(print_key, keyword)
945 9312 : CALL keyword_release(keyword)
946 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
947 : description="append the cube files when they already exist", &
948 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
949 9312 : CALL section_add_keyword(print_key, keyword)
950 9312 : CALL keyword_release(keyword)
951 :
952 9312 : CALL section_add_subsection(section, print_key)
953 9312 : CALL section_release(print_key)
954 :
955 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
956 : description="Controls printing of cube files with"// &
957 : " the electron localization function (ELF). Note that"// &
958 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
959 : " by the kinetic energy density of a uniform el. gas of same density.", &
960 9312 : print_level=high_print_level, filename="")
961 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
962 : description="The stride (X,Y,Z) used to write the cube file "// &
963 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
964 : " 1 number valid for all components.", &
965 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
966 9312 : CALL section_add_keyword(print_key, keyword)
967 9312 : CALL keyword_release(keyword)
968 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
969 : description="append the cube files when they already exist", &
970 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
971 9312 : CALL section_add_keyword(print_key, keyword)
972 9312 : CALL keyword_release(keyword)
973 :
974 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
975 : description=" ", &
976 : usage="density_cutoff 0.0001", &
977 : repeats=.FALSE., &
978 : n_var=1, &
979 : type_of_var=real_t, &
980 9312 : default_r_val=1.0e-10_dp)
981 9312 : CALL section_add_keyword(print_key, keyword)
982 9312 : CALL keyword_release(keyword)
983 :
984 9312 : CALL section_add_subsection(section, print_key)
985 9312 : CALL section_release(print_key)
986 :
987 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
988 : description="Controls the printing of cube files with the local"// &
989 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
990 : " Meta and hybrid functionals are not possible.", &
991 9312 : print_level=debug_print_level, filename="")
992 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
993 : description="The stride (X,Y,Z) used to write the cube file "// &
994 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
995 : " 1 number valid for all components.", &
996 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
997 9312 : CALL section_add_keyword(print_key, keyword)
998 9312 : CALL keyword_release(keyword)
999 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1000 : description="append the cube files when they already exist", &
1001 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1002 9312 : CALL section_add_keyword(print_key, keyword)
1003 9312 : CALL keyword_release(keyword)
1004 :
1005 9312 : CALL section_add_subsection(section, print_key)
1006 9312 : CALL section_release(print_key)
1007 :
1008 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1009 : description="Controls the printing of cube files with the local"// &
1010 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1011 : " Meta and hybrid functionals are not possible.", &
1012 9312 : print_level=debug_print_level, filename="")
1013 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1014 : description="The stride (X,Y,Z) used to write the cube file "// &
1015 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1016 : " 1 number valid for all components.", &
1017 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1018 9312 : CALL section_add_keyword(print_key, keyword)
1019 9312 : CALL keyword_release(keyword)
1020 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1021 : description="append the cube files when they already exist", &
1022 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1023 9312 : CALL section_add_keyword(print_key, keyword)
1024 9312 : CALL keyword_release(keyword)
1025 :
1026 9312 : CALL section_add_subsection(section, print_key)
1027 9312 : CALL section_release(print_key)
1028 :
1029 9312 : CALL create_dos_section(print_key)
1030 9312 : CALL section_add_subsection(section, print_key)
1031 9312 : CALL section_release(print_key)
1032 :
1033 9312 : CALL create_pdos_section(print_key)
1034 9312 : CALL section_add_subsection(section, print_key)
1035 9312 : CALL section_release(print_key)
1036 :
1037 9312 : CALL create_wannier_section(print_key)
1038 9312 : CALL section_add_subsection(section, print_key)
1039 9312 : CALL section_release(print_key)
1040 :
1041 : !Printing of Moments
1042 9312 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1043 : CALL keyword_create( &
1044 : keyword, __LOCATION__, &
1045 : name="MAX_MOMENT", &
1046 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1047 : usage="MAX_MOMENT {integer}", &
1048 : repeats=.FALSE., &
1049 : n_var=1, &
1050 : type_of_var=integer_t, &
1051 9312 : default_i_val=1)
1052 9312 : CALL section_add_keyword(print_key, keyword)
1053 9312 : CALL keyword_release(keyword)
1054 : CALL keyword_create(keyword, __LOCATION__, &
1055 : name="MAGNETIC", &
1056 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1057 : usage="MAGNETIC yes", &
1058 : repeats=.FALSE., &
1059 : n_var=1, &
1060 : default_l_val=.FALSE., &
1061 9312 : lone_keyword_l_val=.TRUE.)
1062 9312 : CALL section_add_keyword(print_key, keyword)
1063 9312 : CALL keyword_release(keyword)
1064 : CALL keyword_create(keyword, __LOCATION__, &
1065 : name="VEL_REPRS", &
1066 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1067 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1068 : usage="VEL_REPRS yes", &
1069 : repeats=.FALSE., &
1070 : n_var=1, &
1071 : default_l_val=.FALSE., &
1072 9312 : lone_keyword_l_val=.TRUE.)
1073 9312 : CALL section_add_keyword(print_key, keyword)
1074 9312 : CALL keyword_release(keyword)
1075 : CALL keyword_create(keyword, __LOCATION__, &
1076 : name="COM_NL", &
1077 : description="Include non local commutator for velocity representations. "// &
1078 : "Necessary for origin independent results.", &
1079 : usage="COM_NL yes", &
1080 : repeats=.FALSE., &
1081 : n_var=1, &
1082 : default_l_val=.FALSE., &
1083 9312 : lone_keyword_l_val=.TRUE.)
1084 9312 : CALL section_add_keyword(print_key, keyword)
1085 9312 : CALL keyword_release(keyword)
1086 : CALL keyword_create(keyword, __LOCATION__, &
1087 : name="SECOND_REFERENCE_POINT", &
1088 : description="Use second reference point", &
1089 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1090 : repeats=.FALSE., &
1091 : n_var=1, &
1092 : default_l_val=.FALSE., &
1093 9312 : lone_keyword_l_val=.TRUE.)
1094 9312 : CALL section_add_keyword(print_key, keyword)
1095 9312 : CALL keyword_release(keyword)
1096 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1097 : variants=s2a("REF_2"), &
1098 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1099 : usage="REFERENCE_2 COM", &
1100 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1101 : enum_desc=s2a("Use Center of Mass", &
1102 : "Use Center of Atomic Charges", &
1103 : "Use User Defined Point (Keyword:REF_POINT)", &
1104 : "Use Origin of Coordinate System"), &
1105 : enum_i_vals=[use_mom_ref_com, &
1106 : use_mom_ref_coac, &
1107 : use_mom_ref_user, &
1108 : use_mom_ref_zero], &
1109 9312 : default_i_val=use_mom_ref_zero)
1110 9312 : CALL section_add_keyword(print_key, keyword)
1111 9312 : CALL keyword_release(keyword)
1112 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1113 : variants=s2a("REF_POINT_2"), &
1114 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1115 : usage="REFERENCE_POINT_2 x y z", &
1116 : repeats=.FALSE., &
1117 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1118 : type_of_var=real_t, &
1119 9312 : unit_str='bohr')
1120 9312 : CALL section_add_keyword(print_key, keyword)
1121 9312 : CALL keyword_release(keyword)
1122 9312 : CALL create_kpoint_set_section(subsection)
1123 9312 : CALL section_add_subsection(print_key, subsection)
1124 9312 : CALL section_release(subsection)
1125 9312 : CALL create_kpoints_section(subsection)
1126 9312 : CALL section_add_subsection(print_key, subsection)
1127 9312 : CALL section_release(subsection)
1128 9312 : CALL section_add_subsection(section, print_key)
1129 9312 : CALL section_release(print_key)
1130 :
1131 : ! Mulliken population analysis
1132 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1133 : description="Controls the printing of the Mulliken (spin) population analysis", &
1134 : print_level=medium_print_level, filename="__STD_OUT__", &
1135 9312 : common_iter_levels=1)
1136 : CALL keyword_create( &
1137 : keyword, __LOCATION__, &
1138 : name="PRINT_GOP", &
1139 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1140 : "and net charges", &
1141 : usage="PRINT_GOP yes", &
1142 : repeats=.FALSE., &
1143 : n_var=1, &
1144 : default_l_val=.FALSE., &
1145 9312 : lone_keyword_l_val=.TRUE.)
1146 9312 : CALL section_add_keyword(print_key, keyword)
1147 9312 : CALL keyword_release(keyword)
1148 : CALL keyword_create( &
1149 : keyword, __LOCATION__, &
1150 : name="PRINT_ALL", &
1151 : description="Print all information including the full net AO and overlap population matrix", &
1152 : usage="PRINT_ALL yes", &
1153 : repeats=.FALSE., &
1154 : n_var=1, &
1155 : default_l_val=.FALSE., &
1156 9312 : lone_keyword_l_val=.TRUE.)
1157 9312 : CALL section_add_keyword(print_key, keyword)
1158 9312 : CALL keyword_release(keyword)
1159 9312 : CALL section_add_subsection(section, print_key)
1160 9312 : CALL section_release(print_key)
1161 :
1162 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1163 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1164 : description="Controls the printing of the Lowdin (spin) population analysis", &
1165 : print_level=high_print_level, filename="__STD_OUT__", &
1166 9312 : common_iter_levels=1)
1167 : CALL keyword_create( &
1168 : keyword, __LOCATION__, &
1169 : name="PRINT_GOP", &
1170 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1171 : usage="PRINT_GOP yes", &
1172 : repeats=.FALSE., &
1173 : n_var=1, &
1174 : default_l_val=.FALSE., &
1175 9312 : lone_keyword_l_val=.TRUE.)
1176 9312 : CALL section_add_keyword(print_key, keyword)
1177 9312 : CALL keyword_release(keyword)
1178 : CALL keyword_create( &
1179 : keyword, __LOCATION__, &
1180 : name="PRINT_ALL", &
1181 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1182 : usage="PRINT_ALL yes", &
1183 : repeats=.FALSE., &
1184 : n_var=1, &
1185 : default_l_val=.FALSE., &
1186 9312 : lone_keyword_l_val=.TRUE.)
1187 9312 : CALL section_add_keyword(print_key, keyword)
1188 9312 : CALL keyword_release(keyword)
1189 9312 : CALL section_add_subsection(section, print_key)
1190 9312 : CALL section_release(print_key)
1191 :
1192 : ! Hirshfeld population analysis
1193 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1194 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1195 : print_level=medium_print_level, filename="__STD_OUT__", &
1196 9312 : common_iter_levels=1)
1197 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1198 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1199 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1200 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1201 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1202 9312 : CALL section_add_keyword(print_key, keyword)
1203 9312 : CALL keyword_release(keyword)
1204 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1205 : description="Type of shape function used for Hirshfeld partitioning.", &
1206 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1207 : default_i_val=shape_function_gaussian, &
1208 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1209 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1210 : "Atomic density expanded in multiple Gaussians"), &
1211 9312 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1212 9312 : CALL section_add_keyword(print_key, keyword)
1213 9312 : CALL keyword_release(keyword)
1214 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1215 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1216 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1217 : default_i_val=ref_charge_atomic, &
1218 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1219 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1220 9312 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1221 9312 : CALL section_add_keyword(print_key, keyword)
1222 9312 : CALL keyword_release(keyword)
1223 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1224 : description="Use user defined radii to generate Gaussians."// &
1225 : " These radii are defined by the keyword ATOMIC_RADII", &
1226 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1227 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1228 9312 : CALL section_add_keyword(print_key, keyword)
1229 9312 : CALL keyword_release(keyword)
1230 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1231 : description="Defines custom radii to setup the spherical Gaussians.", &
1232 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1233 : unit_str="angstrom", &
1234 9312 : type_of_var=real_t, n_var=-1)
1235 9312 : CALL section_add_keyword(print_key, keyword)
1236 9312 : CALL keyword_release(keyword)
1237 9312 : CALL section_add_subsection(section, print_key)
1238 9312 : CALL section_release(print_key)
1239 :
1240 : ! Print EEQ Charges
1241 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1242 : description="Controls the printing of the EEQ charges", &
1243 : print_level=debug_print_level, filename="__STD_OUT__", &
1244 : common_iter_levels=1, &
1245 37248 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1246 9312 : CALL section_add_subsection(section, print_key)
1247 9312 : CALL section_release(print_key)
1248 :
1249 : ! MAO (modified atomic orbital) analysis
1250 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1251 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1252 : print_level=debug_print_level, filename="__STD_OUT__", &
1253 : common_iter_levels=1, &
1254 27936 : citations=[Heinzmann1976, Ehrhardt1985])
1255 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1256 : description="Threshold for matrix elements in MAO determination.", &
1257 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1258 9312 : default_r_val=1.e-8_dp, type_of_var=real_t)
1259 9312 : CALL section_add_keyword(print_key, keyword)
1260 9312 : CALL keyword_release(keyword)
1261 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1262 : description="Basis set used to construct MAO's.", &
1263 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1264 : default_i_val=mao_basis_orb, &
1265 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1266 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1267 : "Read external basis (MAO)"), &
1268 9312 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1269 9312 : CALL section_add_keyword(print_key, keyword)
1270 9312 : CALL keyword_release(keyword)
1271 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1272 : description="Print out MAO reference basis.", &
1273 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1274 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1275 9312 : CALL section_add_keyword(print_key, keyword)
1276 9312 : CALL keyword_release(keyword)
1277 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1278 : description="Threshold for gradient in MAO optimization.", &
1279 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1280 9312 : default_r_val=1.e-4_dp, type_of_var=real_t)
1281 9312 : CALL section_add_keyword(print_key, keyword)
1282 9312 : CALL keyword_release(keyword)
1283 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1284 : description="Threshold for electron defect in MAO optimization.", &
1285 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1286 9312 : default_r_val=1.e-3_dp, type_of_var=real_t)
1287 9312 : CALL section_add_keyword(print_key, keyword)
1288 9312 : CALL keyword_release(keyword)
1289 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1290 : description="Maximum allowed iterations for MAO optimization.", &
1291 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1292 9312 : default_i_val=0, type_of_var=integer_t)
1293 9312 : CALL section_add_keyword(print_key, keyword)
1294 9312 : CALL keyword_release(keyword)
1295 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1296 : description="Neglect 3 atom terms in MAO analysis.", &
1297 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1298 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1299 9312 : CALL section_add_keyword(print_key, keyword)
1300 9312 : CALL keyword_release(keyword)
1301 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1302 : description="Threshold for printing of AB shared electron numbers.", &
1303 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1304 9312 : default_r_val=1.e-2_dp, type_of_var=real_t)
1305 9312 : CALL section_add_keyword(print_key, keyword)
1306 9312 : CALL keyword_release(keyword)
1307 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1308 : description="Threshold for printing of ABC shared electron numbers.", &
1309 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1310 9312 : default_r_val=1.e-5_dp, type_of_var=real_t)
1311 9312 : CALL section_add_keyword(print_key, keyword)
1312 9312 : CALL keyword_release(keyword)
1313 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1314 : description="Calculate atomic contributions to the unassigned charge.", &
1315 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1316 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1317 9312 : CALL section_add_keyword(print_key, keyword)
1318 9312 : CALL keyword_release(keyword)
1319 9312 : CALL section_add_subsection(section, print_key)
1320 9312 : CALL section_release(print_key)
1321 :
1322 : !Minimal localized basis analysis
1323 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1324 : description="Controls the printing of the minimal localized basis analysis", &
1325 : print_level=debug_print_level, filename="__STD_OUT__", &
1326 : common_iter_levels=1, &
1327 18624 : citations=[Lu2004])
1328 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1329 : description="Threshold for matrix elements in basis determination.", &
1330 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1331 9312 : default_r_val=1.e-8_dp, type_of_var=real_t)
1332 9312 : CALL section_add_keyword(print_key, keyword)
1333 9312 : CALL keyword_release(keyword)
1334 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1335 : description="Orthogonalize the localized minimal basis.", &
1336 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1337 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1338 9312 : CALL section_add_keyword(print_key, keyword)
1339 9312 : CALL keyword_release(keyword)
1340 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1341 : description="Calculate Mayer Bond Orders.", &
1342 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1343 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1344 9312 : CALL section_add_keyword(print_key, keyword)
1345 9312 : CALL keyword_release(keyword)
1346 :
1347 9312 : NULLIFY (sub_print_key)
1348 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1349 : description="Write the minimal basis on Cube files.", &
1350 9312 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1351 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1352 : description="The stride (X,Y,Z) used to write the cube file "// &
1353 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1354 : " 1 number valid for all components.", &
1355 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1356 9312 : CALL section_add_keyword(sub_print_key, keyword)
1357 9312 : CALL keyword_release(keyword)
1358 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1359 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1360 : "This keyword can be repeated several times "// &
1361 : "(useful if you have to specify many indexes).", &
1362 : usage="ATOM_LIST 1 2", &
1363 9312 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1364 9312 : CALL section_add_keyword(sub_print_key, keyword)
1365 9312 : CALL keyword_release(keyword)
1366 9312 : CALL section_add_subsection(print_key, sub_print_key)
1367 9312 : CALL section_release(sub_print_key)
1368 :
1369 9312 : NULLIFY (sub_print_key)
1370 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1371 : description="Write the minimal basis in Molden file format, for visualisation.", &
1372 9312 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1373 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1374 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1375 : usage="NDIGITS {int}", &
1376 9312 : default_i_val=3)
1377 9312 : CALL section_add_keyword(sub_print_key, keyword)
1378 9312 : CALL keyword_release(keyword)
1379 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1380 : description="Representation of Gaussian-type orbitals", &
1381 : default_i_val=gto_spherical, &
1382 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1383 : enum_desc=s2a( &
1384 : "Cartesian Gaussian orbitals. Use with caution", &
1385 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1386 9312 : enum_i_vals=[gto_cartesian, gto_spherical])
1387 9312 : CALL section_add_keyword(sub_print_key, keyword)
1388 9312 : CALL keyword_release(keyword)
1389 9312 : CALL section_add_subsection(print_key, sub_print_key)
1390 9312 : CALL section_release(sub_print_key)
1391 :
1392 9312 : CALL section_add_subsection(section, print_key)
1393 9312 : CALL section_release(print_key)
1394 :
1395 : !Energy Decomposition Analysis
1396 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1397 : description="Controls energy decomposition analysis", &
1398 : print_level=debug_print_level, filename="__STD_OUT__", &
1399 : common_iter_levels=1, &
1400 18624 : citations=[Eriksen2020])
1401 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1402 : description="Use reference orbitals in canonical form.", &
1403 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1404 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1405 9312 : CALL section_add_keyword(print_key, keyword)
1406 9312 : CALL keyword_release(keyword)
1407 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1408 : description="Don't localize the MOs.", &
1409 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1410 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1411 9312 : CALL section_add_keyword(print_key, keyword)
1412 9312 : CALL keyword_release(keyword)
1413 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1414 : description="Calculate detailed atomic decomposition energies.", &
1415 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1416 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1417 9312 : CALL section_add_keyword(print_key, keyword)
1418 9312 : CALL keyword_release(keyword)
1419 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1420 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1421 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1422 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1423 9312 : default_r_val=0.0_dp, type_of_var=real_t)
1424 9312 : CALL section_add_keyword(print_key, keyword)
1425 9312 : CALL keyword_release(keyword)
1426 :
1427 9312 : CALL section_add_subsection(section, print_key)
1428 9312 : CALL section_release(print_key)
1429 :
1430 : ! IAO (Intrinsic atomic orbital) analysis
1431 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1432 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1433 : print_level=debug_print_level, filename="__STD_OUT__", &
1434 : common_iter_levels=1, &
1435 18624 : citations=[Knizia2013])
1436 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1437 : description="Threshold for matrix inversion eigenvalues.", &
1438 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1439 9312 : default_r_val=0.0_dp, type_of_var=real_t)
1440 9312 : CALL section_add_keyword(print_key, keyword)
1441 9312 : CALL keyword_release(keyword)
1442 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1443 : description="Threshold in occupation for vectors included.", &
1444 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1445 9312 : default_r_val=0.0_dp, type_of_var=real_t)
1446 9312 : CALL section_add_keyword(print_key, keyword)
1447 9312 : CALL keyword_release(keyword)
1448 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1449 : description="Calculate atomic charges from IAO.", &
1450 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1451 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1452 9312 : CALL section_add_keyword(print_key, keyword)
1453 9312 : CALL keyword_release(keyword)
1454 : ! IAO_MOLDEN
1455 9312 : NULLIFY (sub_print_key)
1456 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1457 : description="Write the IAO basis in Molden file format, for visualisation.", &
1458 9312 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1459 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1460 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1461 : usage="NDIGITS {int}", &
1462 9312 : default_i_val=3)
1463 9312 : CALL section_add_keyword(sub_print_key, keyword)
1464 9312 : CALL keyword_release(keyword)
1465 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1466 : description="Representation of Gaussian-type orbitals", &
1467 : default_i_val=gto_spherical, &
1468 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1469 : enum_desc=s2a( &
1470 : "Cartesian Gaussian orbitals. Use with caution", &
1471 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1472 9312 : enum_i_vals=[gto_cartesian, gto_spherical])
1473 9312 : CALL section_add_keyword(sub_print_key, keyword)
1474 9312 : CALL keyword_release(keyword)
1475 9312 : CALL section_add_subsection(print_key, sub_print_key)
1476 9312 : CALL section_release(sub_print_key)
1477 : ! IAO_CUBES
1478 9312 : NULLIFY (sub_print_key)
1479 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1480 : description="Controls the printing of the IAO basis "// &
1481 : "as *.cube files.", &
1482 : print_level=high_print_level, common_iter_levels=1, &
1483 9312 : add_last=add_last_numeric, filename="")
1484 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1485 : description="The stride (X,Y,Z) used to write the cube file "// &
1486 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1487 : " 1 number valid for all components.", &
1488 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1489 9312 : CALL section_add_keyword(sub_print_key, keyword)
1490 9312 : CALL keyword_release(keyword)
1491 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1492 : description="append the cube files when they already exist", &
1493 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1494 9312 : CALL section_add_keyword(sub_print_key, keyword)
1495 9312 : CALL keyword_release(keyword)
1496 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1497 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1498 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1499 9312 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1500 9312 : CALL section_add_keyword(sub_print_key, keyword)
1501 9312 : CALL keyword_release(keyword)
1502 9312 : CALL section_add_subsection(print_key, sub_print_key)
1503 9312 : CALL section_release(sub_print_key)
1504 : ! One Center Expansion of IAO
1505 9312 : NULLIFY (sub_print_key)
1506 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1507 : description="Calculates single center expansion of IAOs ", &
1508 : print_level=high_print_level, common_iter_levels=1, &
1509 9312 : add_last=add_last_numeric, filename="")
1510 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1511 : description="Maximum l quantum number used in the expansion.", &
1512 9312 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1513 9312 : CALL section_add_keyword(sub_print_key, keyword)
1514 9312 : CALL keyword_release(keyword)
1515 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1516 : description="Max number of basis functions used in the expansion."// &
1517 : " Default is determined by the orbital basis set.", &
1518 9312 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1519 9312 : CALL section_add_keyword(sub_print_key, keyword)
1520 9312 : CALL keyword_release(keyword)
1521 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1522 : description="Append the OCE basis files when it already exists", &
1523 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1524 9312 : CALL section_add_keyword(sub_print_key, keyword)
1525 9312 : CALL keyword_release(keyword)
1526 9312 : CALL section_add_subsection(print_key, sub_print_key)
1527 9312 : CALL section_release(sub_print_key)
1528 : ! Intrinsic Bond orbitals
1529 9312 : NULLIFY (sub_print_key)
1530 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1531 : description="Calculate intrinsic bond orbitals using "// &
1532 : "localized MOs in IAO basis.", &
1533 : print_level=high_print_level, common_iter_levels=1, &
1534 9312 : add_last=add_last_numeric, filename="")
1535 :
1536 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1537 : description="Operator to be optimized for orbital localization", &
1538 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1539 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1540 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1541 : "Use Pipek-Mezey operator (order 4)", &
1542 : "Use L1 norm"), &
1543 9312 : default_i_val=do_iaoloc_pm2)
1544 9312 : CALL section_add_keyword(sub_print_key, keyword)
1545 9312 : CALL keyword_release(keyword)
1546 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1547 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1548 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1549 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1550 : enum_desc=s2a("Don't use energy localization.", &
1551 : "Use orbital energies for localization.", &
1552 : "Use occupation numbers for localization."), &
1553 9312 : default_i_val=do_iaoloc_enone)
1554 9312 : CALL section_add_keyword(sub_print_key, keyword)
1555 9312 : CALL keyword_release(keyword)
1556 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1557 : description="Weight given to energy localization, using f(e_i) function", &
1558 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1559 9312 : default_r_val=0.0_dp, type_of_var=real_t)
1560 9312 : CALL section_add_keyword(sub_print_key, keyword)
1561 9312 : CALL keyword_release(keyword)
1562 :
1563 : ! CHARGE CENTER AND SPREAD
1564 9312 : NULLIFY (subsection)
1565 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1566 : description="Calculation and printing of centers and spreads "// &
1567 : "of localized orbitals.", &
1568 : print_level=high_print_level, common_iter_levels=1, &
1569 9312 : add_last=add_last_numeric, filename="")
1570 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1571 : description="Use Berry phase position operator.", &
1572 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1573 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1574 9312 : CALL section_add_keyword(subsection, keyword)
1575 9312 : CALL keyword_release(keyword)
1576 9312 : CALL section_add_subsection(sub_print_key, subsection)
1577 9312 : CALL section_release(subsection)
1578 : ! IBO_MOLDEN
1579 9312 : NULLIFY (subsection)
1580 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1581 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1582 9312 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1583 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1584 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1585 : usage="NDIGITS {int}", &
1586 9312 : default_i_val=3)
1587 9312 : CALL section_add_keyword(subsection, keyword)
1588 9312 : CALL keyword_release(keyword)
1589 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1590 : description="Representation of Gaussian-type orbitals", &
1591 : default_i_val=gto_spherical, &
1592 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1593 : enum_desc=s2a( &
1594 : "Cartesian Gaussian orbitals. Use with caution", &
1595 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1596 9312 : enum_i_vals=[gto_cartesian, gto_spherical])
1597 9312 : CALL section_add_keyword(subsection, keyword)
1598 9312 : CALL keyword_release(keyword)
1599 9312 : CALL section_add_subsection(sub_print_key, subsection)
1600 9312 : CALL section_release(subsection)
1601 : ! IAO_CUBES
1602 9312 : NULLIFY (subsection)
1603 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1604 : description="Controls the printing of the IBO orbitals "// &
1605 : "as *.cube files.", &
1606 : print_level=high_print_level, common_iter_levels=1, &
1607 9312 : add_last=add_last_numeric, filename="")
1608 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1609 : description="The stride (X,Y,Z) used to write the cube file "// &
1610 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1611 : " 1 number valid for all components.", &
1612 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1613 9312 : CALL section_add_keyword(subsection, keyword)
1614 9312 : CALL keyword_release(keyword)
1615 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1616 : description="append the cube files when they already exist", &
1617 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1618 9312 : CALL section_add_keyword(subsection, keyword)
1619 9312 : CALL keyword_release(keyword)
1620 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1621 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1622 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1623 9312 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1624 9312 : CALL section_add_keyword(subsection, keyword)
1625 9312 : CALL keyword_release(keyword)
1626 9312 : CALL section_add_subsection(sub_print_key, subsection)
1627 9312 : CALL section_release(subsection)
1628 9312 : CALL section_add_subsection(print_key, sub_print_key)
1629 9312 : CALL section_release(sub_print_key)
1630 :
1631 9312 : CALL section_add_subsection(section, print_key)
1632 9312 : CALL section_release(print_key)
1633 : ! END OF IAO_ANALYSIS SECTION
1634 :
1635 : !DOS from density matrix
1636 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1637 : description="Controls the printing of the DOS from the density matrix. "// &
1638 : "This allows the calculation of the DOS even in density matrix based "// &
1639 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1640 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1641 : "Hartree-Fock NYI, values will be wrong. "// &
1642 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1643 : "Assumes absence of spin polarization (so far).", &
1644 : print_level=high_print_level, common_iter_levels=3, &
1645 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1646 9312 : add_last=add_last_numeric, filename="energy-windows")
1647 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1648 : description="The number of energy windows.", &
1649 : usage="N_WINDOWS 200", &
1650 9312 : default_i_val=100)
1651 9312 : CALL section_add_keyword(print_key, keyword)
1652 9312 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1654 : description="Filtering threshold for sparse matrix operations.", &
1655 : usage="EPS_FILTER 1.0E-6", &
1656 9312 : default_r_val=1.0E-14_dp)
1657 9312 : CALL section_add_keyword(print_key, keyword)
1658 9312 : CALL keyword_release(keyword)
1659 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1660 : description="Restricts the energy windows to states close to the fermi level", &
1661 : usage="RESTRICT_RANGE .TRUE.", &
1662 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1663 9312 : CALL section_add_keyword(print_key, keyword)
1664 9312 : CALL keyword_release(keyword)
1665 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1666 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1667 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1668 : usage="RANGE 1", &
1669 9312 : default_r_val=1.0_dp)
1670 9312 : CALL section_add_keyword(print_key, keyword)
1671 9312 : CALL keyword_release(keyword)
1672 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1673 : description="Print the energy windows to cube files", &
1674 : usage="PRINT_CUBES .TRUE.", &
1675 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1676 9312 : CALL section_add_keyword(print_key, keyword)
1677 9312 : CALL keyword_release(keyword)
1678 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1679 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1680 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1681 : " 1 number valid for all components.", &
1682 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1683 9312 : CALL section_add_keyword(print_key, keyword)
1684 9312 : CALL keyword_release(keyword)
1685 9312 : CALL section_add_subsection(section, print_key)
1686 9312 : CALL section_release(print_key)
1687 :
1688 : ! Hamiltonian in CSR format
1689 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1690 : description="Write the KS matrix in CSR format into a file.", &
1691 9312 : print_level=debug_print_level, filename="")
1692 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1693 : description="Threshold on the absolute value of the elements to be printed out. "// &
1694 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1695 : "if the block contains at least one non-zero element.", &
1696 : usage="THRESHOLD {real}", &
1697 : repeats=.FALSE., &
1698 9312 : default_r_val=0.0_dp)
1699 9312 : CALL section_add_keyword(print_key, keyword)
1700 9312 : CALL keyword_release(keyword)
1701 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1702 : description="Print only the upper triangular part of the matrix. ", &
1703 : usage="UPPER_TRIANGULAR {logical}", &
1704 : repeats=.FALSE., &
1705 : default_l_val=.FALSE., &
1706 9312 : lone_keyword_l_val=.TRUE.)
1707 9312 : CALL section_add_keyword(print_key, keyword)
1708 9312 : CALL keyword_release(keyword)
1709 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1710 : description="Whether or not to generate the file in a binary format. ", &
1711 : usage="BINARY {logical}", &
1712 : repeats=.FALSE., &
1713 : default_l_val=.FALSE., &
1714 9312 : lone_keyword_l_val=.TRUE.)
1715 9312 : CALL section_add_keyword(print_key, keyword)
1716 9312 : CALL keyword_release(keyword)
1717 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1718 : description="Print the KS matrix in real-space instead of k-space.. ", &
1719 : usage="REAL_SPACE {logical}", &
1720 : repeats=.FALSE., &
1721 : default_l_val=.FALSE., &
1722 9312 : lone_keyword_l_val=.TRUE.)
1723 9312 : CALL section_add_keyword(print_key, keyword)
1724 9312 : CALL keyword_release(keyword)
1725 9312 : CALL section_add_subsection(section, print_key)
1726 9312 : CALL section_release(print_key)
1727 :
1728 : ! Overlap in CSR format
1729 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1730 : description="Write the overlap matrix in CSR format into a file.", &
1731 9312 : print_level=debug_print_level, filename="")
1732 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1733 : description="Threshold on the absolute value of the elements to be printed out. "// &
1734 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1735 : "if the block contains at least one non-zero element.", &
1736 : usage="THRESHOLD {real}", &
1737 : repeats=.FALSE., &
1738 9312 : default_r_val=0.0_dp)
1739 9312 : CALL section_add_keyword(print_key, keyword)
1740 9312 : CALL keyword_release(keyword)
1741 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1742 : description="Print only the upper triangular part of the matrix. ", &
1743 : usage="UPPER_TRIANGULAR {logical}", &
1744 : repeats=.FALSE., &
1745 : default_l_val=.FALSE., &
1746 9312 : lone_keyword_l_val=.TRUE.)
1747 9312 : CALL section_add_keyword(print_key, keyword)
1748 9312 : CALL keyword_release(keyword)
1749 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1750 : description="Whether or not to generate the file in a binary format. ", &
1751 : usage="BINARY {logical}", &
1752 : repeats=.FALSE., &
1753 : default_l_val=.FALSE., &
1754 9312 : lone_keyword_l_val=.TRUE.)
1755 9312 : CALL section_add_keyword(print_key, keyword)
1756 9312 : CALL keyword_release(keyword)
1757 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1758 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1759 : usage="REAL_SPACE {logical}", &
1760 : repeats=.FALSE., &
1761 : default_l_val=.FALSE., &
1762 9312 : lone_keyword_l_val=.TRUE.)
1763 9312 : CALL section_add_keyword(print_key, keyword)
1764 9312 : CALL keyword_release(keyword)
1765 9312 : CALL section_add_subsection(section, print_key)
1766 9312 : CALL section_release(print_key)
1767 :
1768 : ! Core Hamiltonian in CSR format
1769 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1770 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1771 9312 : print_level=debug_print_level, filename="")
1772 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1773 : description="Threshold on the absolute value of the elements to be printed out. "// &
1774 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1775 : "if the block contains at least one non-zero element.", &
1776 : usage="THRESHOLD {real}", &
1777 : repeats=.FALSE., &
1778 9312 : default_r_val=0.0_dp)
1779 9312 : CALL section_add_keyword(print_key, keyword)
1780 9312 : CALL keyword_release(keyword)
1781 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1782 : description="Print only the upper triangular part of the matrix. ", &
1783 : usage="UPPER_TRIANGULAR {logical}", &
1784 : repeats=.FALSE., &
1785 : default_l_val=.FALSE., &
1786 9312 : lone_keyword_l_val=.TRUE.)
1787 9312 : CALL section_add_keyword(print_key, keyword)
1788 9312 : CALL keyword_release(keyword)
1789 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1790 : description="Whether or not to generate the file in a binary format. ", &
1791 : usage="BINARY {logical}", &
1792 : repeats=.FALSE., &
1793 : default_l_val=.FALSE., &
1794 9312 : lone_keyword_l_val=.TRUE.)
1795 9312 : CALL section_add_keyword(print_key, keyword)
1796 9312 : CALL keyword_release(keyword)
1797 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1798 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1799 : usage="REAL_SPACE {logical}", &
1800 : repeats=.FALSE., &
1801 : default_l_val=.FALSE., &
1802 9312 : lone_keyword_l_val=.TRUE.)
1803 9312 : CALL section_add_keyword(print_key, keyword)
1804 9312 : CALL keyword_release(keyword)
1805 9312 : CALL section_add_subsection(section, print_key)
1806 9312 : CALL section_release(print_key)
1807 :
1808 : ! Density Matrix in CSR format
1809 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1810 : description="Write the density matrix in CSR format into a file.", &
1811 9312 : print_level=debug_print_level, filename="")
1812 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1813 : description="Threshold on the absolute value of the elements to be printed out. "// &
1814 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1815 : "if the block contains at least one non-zero element.", &
1816 : usage="THRESHOLD {real}", &
1817 : repeats=.FALSE., &
1818 9312 : default_r_val=0.0_dp)
1819 9312 : CALL section_add_keyword(print_key, keyword)
1820 9312 : CALL keyword_release(keyword)
1821 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1822 : description="Print only the upper triangular part of the matrix. ", &
1823 : usage="UPPER_TRIANGULAR {logical}", &
1824 : repeats=.FALSE., &
1825 : default_l_val=.FALSE., &
1826 9312 : lone_keyword_l_val=.TRUE.)
1827 9312 : CALL section_add_keyword(print_key, keyword)
1828 9312 : CALL keyword_release(keyword)
1829 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1830 : description="Whether or not to generate the file in a binary format. ", &
1831 : usage="BINARY {logical}", &
1832 : repeats=.FALSE., &
1833 : default_l_val=.FALSE., &
1834 9312 : lone_keyword_l_val=.TRUE.)
1835 9312 : CALL section_add_keyword(print_key, keyword)
1836 9312 : CALL keyword_release(keyword)
1837 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1838 : description="Print the density matrix in real-space instead of k-space.. ", &
1839 : usage="REAL_SPACE {logical}", &
1840 : repeats=.FALSE., &
1841 : default_l_val=.FALSE., &
1842 9312 : lone_keyword_l_val=.TRUE.)
1843 9312 : CALL section_add_keyword(print_key, keyword)
1844 9312 : CALL keyword_release(keyword)
1845 9312 : CALL section_add_subsection(section, print_key)
1846 9312 : CALL section_release(print_key)
1847 :
1848 : ! interaction adjacency matrix
1849 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1850 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1851 : "interaction between atoms (according to overlapping basis functions). The "// &
1852 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1853 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1854 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1855 9312 : print_level=debug_print_level, filename="")
1856 9312 : CALL section_add_subsection(section, print_key)
1857 9312 : CALL section_release(print_key)
1858 :
1859 : ! Xray diffraction
1860 : CALL cp_print_key_section_create( &
1861 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1862 : description="Calculate and print the coherent X-ray "// &
1863 : "diffraction spectrum", &
1864 : print_level=debug_print_level, &
1865 : filename="", &
1866 27936 : citations=[Krack2000, Krack2002])
1867 : CALL keyword_create( &
1868 : keyword, __LOCATION__, &
1869 : name="Q_MAX", &
1870 : variants=["Q_MAXIMUM"], &
1871 : description="Maximum Q value calculated for the spectrum", &
1872 : usage="Q_MAX {real}", &
1873 : repeats=.FALSE., &
1874 : n_var=1, &
1875 : type_of_var=real_t, &
1876 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1877 : unit_str="angstrom^-1"), &
1878 18624 : unit_str="angstrom^-1")
1879 9312 : CALL section_add_keyword(print_key, keyword)
1880 9312 : CALL keyword_release(keyword)
1881 9312 : CALL section_add_subsection(section, print_key)
1882 9312 : CALL section_release(print_key)
1883 :
1884 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1885 : description="Calculate and print the electric field gradients "// &
1886 : "at atomic positions", &
1887 : print_level=debug_print_level, &
1888 9312 : filename="__STD_OUT__")
1889 :
1890 : CALL keyword_create(keyword, __LOCATION__, &
1891 : name="INTERPOLATION", &
1892 : description="Use interpolation method from real space grid", &
1893 : usage="INTERPOLATION {logical}", &
1894 : repeats=.FALSE., &
1895 : n_var=1, &
1896 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1897 9312 : CALL section_add_keyword(print_key, keyword)
1898 9312 : CALL keyword_release(keyword)
1899 :
1900 : CALL keyword_create(keyword, __LOCATION__, &
1901 : name="GSPACE_SMOOTHING", &
1902 : description="Use a G-space smoothing function", &
1903 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1904 : repeats=.FALSE., &
1905 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1906 9312 : type_of_var=real_t)
1907 9312 : CALL section_add_keyword(print_key, keyword)
1908 9312 : CALL keyword_release(keyword)
1909 :
1910 : CALL keyword_create(keyword, __LOCATION__, &
1911 : name="DEBUG", &
1912 : description="Print additional debug output", &
1913 : usage="DEBUG {logical}", &
1914 : repeats=.FALSE., &
1915 : n_var=1, &
1916 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1917 9312 : CALL section_add_keyword(print_key, keyword)
1918 9312 : CALL keyword_release(keyword)
1919 :
1920 9312 : CALL create_gspace_interp_section(subsection)
1921 9312 : CALL section_add_subsection(print_key, subsection)
1922 9312 : CALL section_release(subsection)
1923 :
1924 9312 : CALL section_add_subsection(section, print_key)
1925 9312 : CALL section_release(print_key)
1926 :
1927 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1928 : description="Print the two quantities needed in the basis molopt generation:"// &
1929 : " total energy and condition number of the overlap matrix (S matrix)", &
1930 : print_level=debug_print_level, &
1931 9312 : filename="__STD_OUT__")
1932 9312 : CALL section_add_subsection(section, print_key)
1933 9312 : CALL section_release(print_key)
1934 :
1935 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1936 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1937 : " at atomic positions", &
1938 : print_level=debug_print_level, &
1939 9312 : filename="__STD_OUT__")
1940 :
1941 : CALL keyword_create(keyword, __LOCATION__, &
1942 : name="INTERACTION_RADIUS", &
1943 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1944 : usage="INTERACTION_RADIUS radius {real}", &
1945 : repeats=.FALSE., &
1946 : n_var=1, default_r_val=10._dp, &
1947 9312 : type_of_var=real_t)
1948 9312 : CALL section_add_keyword(print_key, keyword)
1949 9312 : CALL keyword_release(keyword)
1950 :
1951 9312 : CALL section_add_subsection(section, print_key)
1952 9312 : CALL section_release(print_key)
1953 :
1954 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1955 : description="Optimize the exponents of the LRI basis set", &
1956 : print_level=low_print_level, &
1957 9312 : filename="OPTIMIZED_LRI_BASIS")
1958 9312 : CALL section_add_subsection(section, print_key)
1959 9312 : CALL section_release(print_key)
1960 :
1961 : CALL cp_print_key_section_create( &
1962 : print_key, __LOCATION__, name="PLUS_U", &
1963 : description="Controls the printing for the DFT+U methods", &
1964 : print_level=high_print_level, &
1965 : filename="__STD_OUT__", &
1966 : each_iter_names=s2a("QS_SCF"), &
1967 : each_iter_values=[0], &
1968 27936 : citations=[Dudarev1997, Dudarev1998])
1969 9312 : CALL section_add_subsection(section, print_key)
1970 9312 : CALL section_release(print_key)
1971 :
1972 : CALL cp_print_key_section_create( &
1973 : print_key, __LOCATION__, name="CHARGEMOL", &
1974 : description="Write .wfx input file for Chargemol", &
1975 : print_level=debug_print_level + 1, &
1976 : filename="CHARGEMOL", &
1977 9312 : add_last=add_last_numeric)
1978 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1979 : description="Specifies the maximum number of backup copies.", &
1980 : usage="BACKUP_COPIES {int}", &
1981 9312 : default_i_val=1)
1982 9312 : CALL section_add_keyword(print_key, keyword)
1983 9312 : CALL keyword_release(keyword)
1984 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1985 : description="Write information about cell periodicity.", &
1986 : usage="PERIODIC {LOGICAL}", &
1987 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1988 9312 : CALL section_add_keyword(print_key, keyword)
1989 9312 : CALL keyword_release(keyword)
1990 9312 : CALL section_add_subsection(section, print_key)
1991 9312 : CALL section_release(print_key)
1992 :
1993 : CALL cp_print_key_section_create( &
1994 : print_key, __LOCATION__, name="SCCS", &
1995 : description="Controls the printing for the SCCS models", &
1996 : print_level=high_print_level, &
1997 : filename="__STD_OUT__", &
1998 : each_iter_names=s2a("QS_SCF"), &
1999 : each_iter_values=[0], &
2000 37248 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2001 :
2002 9312 : NULLIFY (sub_print_key)
2003 :
2004 : CALL cp_print_key_section_create( &
2005 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
2006 : description="Controls the printing of the cube files with "// &
2007 : "the norm of the density gradient |∇ρ| "// &
2008 : "used by the SCCS model.", &
2009 : print_level=debug_print_level, &
2010 : filename="", &
2011 : each_iter_names=s2a("QS_SCF"), &
2012 9312 : each_iter_values=[0])
2013 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2014 : description="The stride (X,Y,Z) used to write the cube file "// &
2015 : "(larger values result in smaller cube files). You can provide 3 "// &
2016 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2017 : n_var=-1, &
2018 : default_i_vals=[2, 2, 2], &
2019 : type_of_var=integer_t, &
2020 9312 : repeats=.FALSE.)
2021 9312 : CALL section_add_keyword(sub_print_key, keyword)
2022 9312 : CALL keyword_release(keyword)
2023 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2024 : description="Append the cube files when they already exist", &
2025 : default_l_val=.FALSE., &
2026 : lone_keyword_l_val=.TRUE., &
2027 9312 : repeats=.FALSE.)
2028 9312 : CALL section_add_keyword(sub_print_key, keyword)
2029 9312 : CALL keyword_release(keyword)
2030 9312 : CALL section_add_subsection(print_key, sub_print_key)
2031 9312 : CALL section_release(sub_print_key)
2032 :
2033 : CALL cp_print_key_section_create( &
2034 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2035 : description="Controls the printing of the cube files with "// &
2036 : "the dielectric function used by the SCCS model. "// &
2037 : "This function determines the cavity formed by a solute in "// &
2038 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2039 : print_level=debug_print_level, &
2040 : filename="", &
2041 : each_iter_names=s2a("QS_SCF"), &
2042 : each_iter_values=[0], &
2043 37248 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2044 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2045 : description="The stride (X,Y,Z) used to write the cube file "// &
2046 : "(larger values result in smaller cube files). You can provide 3 "// &
2047 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2048 : n_var=-1, &
2049 : default_i_vals=[2, 2, 2], &
2050 : type_of_var=integer_t, &
2051 9312 : repeats=.FALSE.)
2052 9312 : CALL section_add_keyword(sub_print_key, keyword)
2053 9312 : CALL keyword_release(keyword)
2054 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2055 : description="Append the cube files when they already exist", &
2056 : default_l_val=.FALSE., &
2057 : lone_keyword_l_val=.TRUE., &
2058 9312 : repeats=.FALSE.)
2059 9312 : CALL section_add_keyword(sub_print_key, keyword)
2060 9312 : CALL keyword_release(keyword)
2061 9312 : CALL section_add_subsection(print_key, sub_print_key)
2062 9312 : CALL section_release(sub_print_key)
2063 :
2064 : CALL cp_print_key_section_create( &
2065 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2066 : description="Controls the printing of the cube files with the "// &
2067 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2068 : print_level=debug_print_level, &
2069 : filename="", &
2070 : each_iter_names=s2a("QS_SCF"), &
2071 : each_iter_values=[0], &
2072 37248 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2073 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2074 : description="The stride (X,Y,Z) used to write the cube file "// &
2075 : "(larger values result in smaller cube files). You can provide 3 "// &
2076 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2077 : n_var=-1, &
2078 : default_i_vals=[2, 2, 2], &
2079 : type_of_var=integer_t, &
2080 9312 : repeats=.FALSE.)
2081 9312 : CALL section_add_keyword(sub_print_key, keyword)
2082 9312 : CALL keyword_release(keyword)
2083 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2084 : description="Append the cube files when they already exist", &
2085 : default_l_val=.FALSE., &
2086 : lone_keyword_l_val=.TRUE., &
2087 9312 : repeats=.FALSE.)
2088 9312 : CALL section_add_keyword(sub_print_key, keyword)
2089 9312 : CALL keyword_release(keyword)
2090 9312 : CALL section_add_subsection(print_key, sub_print_key)
2091 9312 : CALL section_release(sub_print_key)
2092 :
2093 : CALL cp_print_key_section_create( &
2094 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2095 : description="Controls the printing of the cube files with the "// &
2096 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2097 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2098 : print_level=debug_print_level, &
2099 : filename="", &
2100 : each_iter_names=s2a("QS_SCF"), &
2101 : each_iter_values=[0], &
2102 37248 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2103 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2104 : description="The stride (X,Y,Z) used to write the cube file "// &
2105 : "(larger values result in smaller cube files). You can provide 3 "// &
2106 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2107 : n_var=-1, &
2108 : default_i_vals=[2, 2, 2], &
2109 : type_of_var=integer_t, &
2110 9312 : repeats=.FALSE.)
2111 9312 : CALL section_add_keyword(sub_print_key, keyword)
2112 9312 : CALL keyword_release(keyword)
2113 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2114 : description="Append the cube files when they already exist", &
2115 : default_l_val=.FALSE., &
2116 : lone_keyword_l_val=.TRUE., &
2117 9312 : repeats=.FALSE.)
2118 9312 : CALL section_add_keyword(sub_print_key, keyword)
2119 9312 : CALL keyword_release(keyword)
2120 9312 : CALL section_add_subsection(print_key, sub_print_key)
2121 9312 : CALL section_release(sub_print_key)
2122 :
2123 : CALL cp_print_key_section_create( &
2124 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2125 : description="Controls the printing of the cube files with the "// &
2126 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2127 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2128 : print_level=debug_print_level, &
2129 : filename="", &
2130 : each_iter_names=s2a("QS_SCF"), &
2131 : each_iter_values=[0], &
2132 37248 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2133 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2134 : description="The stride (X,Y,Z) used to write the cube file "// &
2135 : "(larger values result in smaller cube files). You can provide 3 "// &
2136 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2137 : n_var=-1, &
2138 : default_i_vals=[2, 2, 2], &
2139 : type_of_var=integer_t, &
2140 9312 : repeats=.FALSE.)
2141 9312 : CALL section_add_keyword(sub_print_key, keyword)
2142 9312 : CALL keyword_release(keyword)
2143 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2144 : description="Append the cube files when they already exist", &
2145 : default_l_val=.FALSE., &
2146 : lone_keyword_l_val=.TRUE., &
2147 9312 : repeats=.FALSE.)
2148 9312 : CALL section_add_keyword(sub_print_key, keyword)
2149 9312 : CALL keyword_release(keyword)
2150 9312 : CALL section_add_subsection(print_key, sub_print_key)
2151 9312 : CALL section_release(sub_print_key)
2152 :
2153 9312 : CALL section_add_subsection(section, print_key)
2154 9312 : CALL section_release(print_key)
2155 :
2156 9312 : END SUBROUTINE create_print_dft_section
2157 :
2158 : ! **************************************************************************************************
2159 : !> \brief ...
2160 : !> \param section ...
2161 : !> \author JGH
2162 : ! **************************************************************************************************
2163 9312 : SUBROUTINE create_bandstructure_section(section)
2164 : TYPE(section_type), POINTER :: section
2165 :
2166 : TYPE(keyword_type), POINTER :: keyword
2167 : TYPE(section_type), POINTER :: subsection
2168 :
2169 9312 : CPASSERT(.NOT. ASSOCIATED(section))
2170 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2171 : description="Specifies the k-points used in band structure calculation.", &
2172 9312 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2173 :
2174 9312 : NULLIFY (keyword)
2175 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2176 : description="File name used for band structure", &
2177 : usage="FILE_NAME <filename>", default_c_val="", &
2178 9312 : type_of_var=char_t, n_var=1)
2179 9312 : CALL section_add_keyword(section, keyword)
2180 9312 : CALL keyword_release(keyword)
2181 :
2182 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2183 : variants=["ADDED_BANDS"], &
2184 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2185 18624 : default_i_val=0)
2186 9312 : CALL section_add_keyword(section, keyword)
2187 9312 : CALL keyword_release(keyword)
2188 :
2189 9312 : NULLIFY (subsection)
2190 9312 : CALL create_kpoint_set_section(subsection)
2191 9312 : CALL section_add_subsection(section, subsection)
2192 9312 : CALL section_release(subsection)
2193 :
2194 9312 : END SUBROUTINE create_bandstructure_section
2195 :
2196 : ! **************************************************************************************************
2197 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2198 : !> \param print_key ...
2199 : ! **************************************************************************************************
2200 9312 : SUBROUTINE create_mo_cubes_section(print_key)
2201 : TYPE(section_type), POINTER :: print_key
2202 :
2203 : TYPE(keyword_type), POINTER :: keyword
2204 :
2205 9312 : NULLIFY (keyword)
2206 :
2207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2208 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2209 : " It can be used during a Real Time calculation to print the MOs."// &
2210 : " In this case, the density corresponding to the time dependent MO is printed"// &
2211 : " instead of the wave-function.", &
2212 9312 : print_level=high_print_level, filename="")
2213 :
2214 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2215 : description="The stride (X,Y,Z) used to write the cube file "// &
2216 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2217 : " 1 number valid for all components.", &
2218 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2219 9312 : CALL section_add_keyword(print_key, keyword)
2220 9312 : CALL keyword_release(keyword)
2221 :
2222 : CALL keyword_create(keyword, __LOCATION__, name="max_file_size_mb", &
2223 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2224 9312 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2225 9312 : CALL section_add_keyword(print_key, keyword)
2226 9312 : CALL keyword_release(keyword)
2227 :
2228 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2229 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2230 : " Can also be useful in combination with STM calculations", &
2231 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2232 9312 : CALL section_add_keyword(print_key, keyword)
2233 9312 : CALL keyword_release(keyword)
2234 :
2235 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2236 : description="If the printkey is activated controls the number of lumos"// &
2237 : " that are printed and dumped as a cube (-1=all)", &
2238 9312 : default_i_val=0)
2239 9312 : CALL section_add_keyword(print_key, keyword)
2240 9312 : CALL keyword_release(keyword)
2241 :
2242 : CALL keyword_create( &
2243 : keyword, __LOCATION__, name="nhomo", &
2244 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2245 : " eigenvalues are always all dumped", &
2246 9312 : default_i_val=1)
2247 9312 : CALL section_add_keyword(print_key, keyword)
2248 9312 : CALL keyword_release(keyword)
2249 :
2250 : CALL keyword_create( &
2251 : keyword, __LOCATION__, name="homo_list", &
2252 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2253 : " eigenvalues are always all dumped. It overrides nhomo.", &
2254 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2255 9312 : n_var=-1, repeats=.TRUE.)
2256 9312 : CALL section_add_keyword(print_key, keyword)
2257 9312 : CALL keyword_release(keyword)
2258 :
2259 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2260 : description="append the cube files when they already exist", &
2261 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2262 9312 : CALL section_add_keyword(print_key, keyword)
2263 9312 : CALL keyword_release(keyword)
2264 :
2265 9312 : END SUBROUTINE create_mo_cubes_section
2266 :
2267 : ! **************************************************************************************************
2268 : !> \brief ...
2269 : !> \param print_key ...
2270 : ! **************************************************************************************************
2271 9312 : SUBROUTINE create_dos_section(print_key)
2272 :
2273 : TYPE(section_type), POINTER :: print_key
2274 :
2275 : TYPE(keyword_type), POINTER :: keyword
2276 :
2277 9312 : NULLIFY (keyword)
2278 :
2279 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2280 : description="Print Density of States (DOS) (only available states from SCF)", &
2281 9312 : print_level=debug_print_level, common_iter_levels=1, filename="")
2282 :
2283 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2284 : description="Append the DOS obtained at different iterations to the output file. "// &
2285 : "By default the file is overwritten", &
2286 : usage="APPEND", default_l_val=.FALSE., &
2287 9312 : lone_keyword_l_val=.TRUE.)
2288 9312 : CALL section_add_keyword(print_key, keyword)
2289 9312 : CALL keyword_release(keyword)
2290 :
2291 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2292 : description="Histogramm energy spacing.", &
2293 9312 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2294 9312 : CALL section_add_keyword(print_key, keyword)
2295 9312 : CALL keyword_release(keyword)
2296 :
2297 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2298 : description="Specify the number of digits used to print density and occupation", &
2299 9312 : default_i_val=4)
2300 9312 : CALL section_add_keyword(print_key, keyword)
2301 9312 : CALL keyword_release(keyword)
2302 :
2303 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2304 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2305 : "Works only for a k-point calculation", &
2306 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2307 9312 : n_var=3, type_of_var=integer_t)
2308 9312 : CALL section_add_keyword(print_key, keyword)
2309 9312 : CALL keyword_release(keyword)
2310 :
2311 9312 : END SUBROUTINE create_dos_section
2312 :
2313 : ! **************************************************************************************************
2314 : !> \brief ...
2315 : !> \param print_key ...
2316 : ! **************************************************************************************************
2317 37232 : SUBROUTINE create_pdos_section(print_key)
2318 :
2319 : TYPE(section_type), POINTER :: print_key
2320 :
2321 : TYPE(keyword_type), POINTER :: keyword
2322 : TYPE(section_type), POINTER :: subsection
2323 :
2324 37232 : NULLIFY (subsection)
2325 37232 : NULLIFY (keyword)
2326 :
2327 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2328 : description="Print out the DOS projected per kind and angular momentum ", &
2329 37232 : print_level=debug_print_level, common_iter_levels=1, filename="")
2330 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2331 : description="Print out PDOS distinguishing all angular momentum components.", &
2332 : usage="COMPONENTS", default_l_val=.FALSE., &
2333 37232 : lone_keyword_l_val=.TRUE.)
2334 37232 : CALL section_add_keyword(print_key, keyword)
2335 37232 : CALL keyword_release(keyword)
2336 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2337 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2338 : "By default the file is overwritten", &
2339 : usage="APPEND", default_l_val=.FALSE., &
2340 37232 : lone_keyword_l_val=.TRUE.)
2341 37232 : CALL section_add_keyword(print_key, keyword)
2342 37232 : CALL keyword_release(keyword)
2343 : CALL keyword_create( &
2344 : keyword, __LOCATION__, name="NLUMO", &
2345 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2346 : "CAUTION: Setting this value to be higher than the "// &
2347 : "number of states present may cause a Cholesky error."//newline// &
2348 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2349 37232 : usage="NLUMO integer", default_i_val=0)
2350 37232 : CALL section_add_keyword(print_key, keyword)
2351 37232 : CALL keyword_release(keyword)
2352 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2353 : variants=["OUT_EACH_MO"], &
2354 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2355 74464 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2356 37232 : CALL section_add_keyword(print_key, keyword)
2357 37232 : CALL keyword_release(keyword)
2358 :
2359 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2360 : description="Controls the printing of local PDOS, projected on subsets"// &
2361 : " of atoms given through lists", &
2362 37232 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2363 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2364 : description="Print out PDOS distinguishing all angular momentum components.", &
2365 : usage="COMPONENTS", default_l_val=.FALSE., &
2366 37232 : lone_keyword_l_val=.TRUE.)
2367 37232 : CALL section_add_keyword(subsection, keyword)
2368 37232 : CALL keyword_release(keyword)
2369 :
2370 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2371 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2372 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2373 37232 : n_var=-1, repeats=.TRUE.)
2374 37232 : CALL section_add_keyword(subsection, keyword)
2375 37232 : CALL keyword_release(keyword)
2376 :
2377 37232 : CALL section_add_subsection(print_key, subsection)
2378 37232 : CALL section_release(subsection)
2379 :
2380 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2381 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2382 : " the volume is defined in terms of position with respect to atoms in the lists", &
2383 37232 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2384 :
2385 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2386 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2387 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2388 37232 : n_var=-1, repeats=.TRUE.)
2389 37232 : CALL section_add_keyword(subsection, keyword)
2390 37232 : CALL keyword_release(keyword)
2391 :
2392 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2393 : description="range of positions in Cartesian direction x: all grid points within "// &
2394 : "this range from at least one atom of the list are considered", &
2395 37232 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2396 37232 : CALL section_add_keyword(subsection, keyword)
2397 37232 : CALL keyword_release(keyword)
2398 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2399 : description="range of positions in Cartesian direction y: all grid points within "// &
2400 : "this range from at least one atom of the list are considered", &
2401 37232 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2402 37232 : CALL section_add_keyword(subsection, keyword)
2403 37232 : CALL keyword_release(keyword)
2404 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2405 : description="range of positions in Cartesian direction z: all grid points within "// &
2406 : "this range from at least one atom of the list are considered", &
2407 37232 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2408 37232 : CALL section_add_keyword(subsection, keyword)
2409 37232 : CALL keyword_release(keyword)
2410 :
2411 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2412 : description="Only project states with the energy values in the given interval. "// &
2413 : "Default is all states.", &
2414 37232 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2415 37232 : CALL section_add_keyword(subsection, keyword)
2416 37232 : CALL keyword_release(keyword)
2417 :
2418 37232 : CALL section_add_subsection(print_key, subsection)
2419 37232 : CALL section_release(subsection)
2420 :
2421 37232 : END SUBROUTINE create_pdos_section
2422 :
2423 : ! **************************************************************************************************
2424 : !> \brief ...
2425 : !> \param print_key ...
2426 : ! **************************************************************************************************
2427 9312 : SUBROUTINE create_wannier_section(print_key)
2428 :
2429 : TYPE(section_type), POINTER :: print_key
2430 :
2431 : TYPE(keyword_type), POINTER :: keyword
2432 :
2433 9312 : NULLIFY (keyword)
2434 :
2435 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2436 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2437 9312 : print_level=debug_print_level, common_iter_levels=1, filename="")
2438 :
2439 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2440 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2441 : usage="SEED_NAME filename", default_c_val="wannier90", &
2442 9312 : n_var=1, type_of_var=char_t)
2443 9312 : CALL section_add_keyword(print_key, keyword)
2444 9312 : CALL keyword_release(keyword)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2447 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2448 9312 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2449 9312 : CALL section_add_keyword(print_key, keyword)
2450 9312 : CALL keyword_release(keyword)
2451 :
2452 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2453 : variants=["ADDED_BANDS"], &
2454 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2455 18624 : default_i_val=0)
2456 9312 : CALL section_add_keyword(print_key, keyword)
2457 9312 : CALL keyword_release(keyword)
2458 :
2459 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2460 : description="List of Bands excluded in the Wannier calculation.", &
2461 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2462 9312 : type_of_var=integer_t)
2463 9312 : CALL section_add_keyword(print_key, keyword)
2464 9312 : CALL keyword_release(keyword)
2465 :
2466 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2467 : description="Number of Wannier functions to be calculated. ", &
2468 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2469 9312 : repeats=.TRUE., type_of_var=integer_t)
2470 9312 : CALL section_add_keyword(print_key, keyword)
2471 9312 : CALL keyword_release(keyword)
2472 :
2473 9312 : END SUBROUTINE create_wannier_section
2474 :
2475 : ! **************************************************************************************************
2476 : !> \brief ...
2477 : !> \param print_key ...
2478 : ! **************************************************************************************************
2479 9312 : SUBROUTINE create_stm_section(print_key)
2480 : TYPE(section_type), POINTER :: print_key
2481 :
2482 : TYPE(keyword_type), POINTER :: keyword
2483 :
2484 9312 : NULLIFY (keyword)
2485 :
2486 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2487 : description="Controls the printing of cubes for the generation of STM images.", &
2488 9312 : print_level=debug_print_level, filename="")
2489 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2490 : description="The stride (X,Y,Z) used to write the cube file "// &
2491 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2492 : " 1 number valid for all components.", &
2493 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2494 9312 : CALL section_add_keyword(print_key, keyword)
2495 9312 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2498 : description="If the printkey is activated controls the number of additional lumos"// &
2499 : " that are computed to be able to reproduce STM images obtained"// &
2500 : " from positive bias (imaging unoccupied states)", &
2501 9312 : default_i_val=0)
2502 9312 : CALL section_add_keyword(print_key, keyword)
2503 9312 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2506 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2507 : "Orbital densities are summed according to the bias energy. "// &
2508 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2509 : "While positive values sum states in the range [EF,EF+bias[. "// &
2510 : "If positive biases are used, sufficiently many unoccupied stated "// &
2511 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2512 9312 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2513 9312 : CALL section_add_keyword(print_key, keyword)
2514 9312 : CALL keyword_release(keyword)
2515 :
2516 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2517 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2518 : repeats=.TRUE., &
2519 : default_i_val=orb_s, &
2520 : usage="TH_TORB s dz2", &
2521 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2522 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2523 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2524 9312 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2525 9312 : CALL section_add_keyword(print_key, keyword)
2526 9312 : CALL keyword_release(keyword)
2527 :
2528 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2529 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2530 : " with STS experiments, where specific energy ranges are addressed, here"// &
2531 : " one can set a different reference energy."// &
2532 : " The energy range is anyway controlled by the BIAS", &
2533 9312 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2534 9312 : CALL section_add_keyword(print_key, keyword)
2535 9312 : CALL keyword_release(keyword)
2536 :
2537 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2538 : description="append the cube files when they already exist", &
2539 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2540 9312 : CALL section_add_keyword(print_key, keyword)
2541 9312 : CALL keyword_release(keyword)
2542 :
2543 9312 : END SUBROUTINE create_stm_section
2544 :
2545 : ! **************************************************************************************************
2546 : !> \brief ...
2547 : !> \param section ...
2548 : ! **************************************************************************************************
2549 9312 : SUBROUTINE create_wfn_mix_section(section)
2550 :
2551 : TYPE(section_type), POINTER :: section
2552 :
2553 : TYPE(keyword_type), POINTER :: keyword
2554 : TYPE(section_type), POINTER :: subsection
2555 :
2556 9312 : NULLIFY (subsection)
2557 9312 : NULLIFY (keyword)
2558 :
2559 9312 : CPASSERT(.NOT. ASSOCIATED(section))
2560 :
2561 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2562 : description="A section that allows manipulation of the MO coeffs, "// &
2563 : "e.g. for changing a ground state into an excited state. "// &
2564 : "Starting from a copy of the original MOs, changes can be made "// &
2565 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2566 : "This method is called after an SCF optimization or before an RTP run if "// &
2567 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2568 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2569 : "INITIAL_WFN=RESTART_WFN.", &
2570 9312 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2571 :
2572 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2573 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2574 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2575 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2576 : "keyword is not used.", &
2577 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2578 9312 : CALL section_add_keyword(section, keyword)
2579 9312 : CALL keyword_release(keyword)
2580 :
2581 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2582 : description="Update a result MO with with a linear combination of original MOs."// &
2583 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2584 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2585 9312 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2586 :
2587 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2588 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2589 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2590 9312 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2591 9312 : CALL section_add_keyword(subsection, keyword)
2592 9312 : CALL keyword_release(keyword)
2593 :
2594 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2595 : description="Specifies the MO according to "// &
2596 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2597 : "of MARK_STATES in MOLECULAR_STATES", &
2598 9312 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2599 9312 : CALL section_add_keyword(subsection, keyword)
2600 9312 : CALL keyword_release(keyword)
2601 :
2602 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2603 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2604 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2605 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2606 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2607 9312 : CALL section_add_keyword(subsection, keyword)
2608 9312 : CALL keyword_release(keyword)
2609 :
2610 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2611 : description="Spin of the MO (y) to be modified.", &
2612 : enum_c_vals=s2a("Alpha", "Beta"), &
2613 : enum_i_vals=[1, 2], & ! direct index in array
2614 : default_i_val=1, &
2615 9312 : enum_desc=s2a("Majority spin", "Minority spin"))
2616 9312 : CALL section_add_keyword(subsection, keyword)
2617 9312 : CALL keyword_release(keyword)
2618 :
2619 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2620 : description="Scaling factor of the result variable (a).", &
2621 9312 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2622 9312 : CALL section_add_keyword(subsection, keyword)
2623 9312 : CALL keyword_release(keyword)
2624 :
2625 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2626 : description="Index of the original MO (x). "// &
2627 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2628 : "the highest MO and to 3 for the highest MO-2. "// &
2629 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2630 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2631 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2632 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2633 : "Do not set to zero or negative values.", &
2634 9312 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2635 9312 : CALL section_add_keyword(subsection, keyword)
2636 9312 : CALL keyword_release(keyword)
2637 :
2638 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2639 : description="Specifies the MO according to "// &
2640 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2641 : "of MARK_STATES in MOLECULAR_STATES", &
2642 9312 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2643 9312 : CALL section_add_keyword(subsection, keyword)
2644 9312 : CALL keyword_release(keyword)
2645 :
2646 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2647 : description="Spin of the MO (x) to be modified.", &
2648 : enum_c_vals=s2a("Alpha", "Beta"), &
2649 : enum_i_vals=[1, 2], & ! direct index in array
2650 : default_i_val=1, &
2651 9312 : enum_desc=s2a("Majority spin", "Minority spin"))
2652 9312 : CALL section_add_keyword(subsection, keyword)
2653 9312 : CALL keyword_release(keyword)
2654 :
2655 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2656 : description="Scaling factor of the original variable (b).", &
2657 9312 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2658 9312 : CALL section_add_keyword(subsection, keyword)
2659 9312 : CALL keyword_release(keyword)
2660 :
2661 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2662 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2663 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2664 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2665 : usage="ORIG_TYPE OCCUPIED", &
2666 : default_i_val=wfn_mix_orig_occ, &
2667 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2668 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2669 : "The original MO is taken from the result of additional MOs calculated a "// &
2670 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2671 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2672 : "ORIG_EXT_FILE_NAME to define its name."), &
2673 9312 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2674 9312 : CALL section_add_keyword(subsection, keyword)
2675 9312 : CALL keyword_release(keyword)
2676 :
2677 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2678 : description="Name of the wavefunction file to read the original MO from. "// &
2679 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2680 : "If no file is specified, the run will crash. "// &
2681 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2682 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2683 : "from the SCF cycle.", &
2684 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2685 9312 : default_lc_val="EMPTY")
2686 9312 : CALL section_add_keyword(subsection, keyword)
2687 9312 : CALL keyword_release(keyword)
2688 :
2689 9312 : CALL section_add_subsection(section, subsection)
2690 9312 : CALL section_release(subsection)
2691 :
2692 9312 : END SUBROUTINE create_wfn_mix_section
2693 :
2694 : ! **************************************************************************************************
2695 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2696 : !> \param section the section to be created
2697 : !> \par History
2698 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2699 : !> \author Mohammad Hossein Bani-Hashemian
2700 : ! **************************************************************************************************
2701 9312 : SUBROUTINE create_implicit_psolver_section(section)
2702 : TYPE(section_type), POINTER :: section
2703 :
2704 : TYPE(keyword_type), POINTER :: keyword
2705 : TYPE(section_type), POINTER :: print_key
2706 :
2707 9312 : CPASSERT(.NOT. ASSOCIATED(section))
2708 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2709 : description="Controls printing of cube files for data from the implicit "// &
2710 : "(generalized) Poisson solver.", &
2711 : citations=[BaniHashemian2016], &
2712 18624 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2713 :
2714 9312 : NULLIFY (keyword, print_key)
2715 :
2716 : ! dielectric constant function
2717 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2718 : description="Controls the printing of a cube file with dielectric constant from "// &
2719 : "the implicit (generalized) Poisson solver.", &
2720 9312 : print_level=high_print_level, filename="")
2721 :
2722 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2723 : description="The stride (X,Y,Z) used to write the cube file "// &
2724 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2725 : " 1 number valid for all components.", &
2726 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2727 9312 : CALL section_add_keyword(print_key, keyword)
2728 9312 : CALL keyword_release(keyword)
2729 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2730 : description="append the cube files when they already exist", &
2731 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2732 9312 : CALL section_add_keyword(print_key, keyword)
2733 9312 : CALL keyword_release(keyword)
2734 :
2735 9312 : CALL section_add_subsection(section, print_key)
2736 9312 : CALL section_release(print_key)
2737 :
2738 : ! dirichlet type constraints
2739 : CALL cp_print_key_section_create( &
2740 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2741 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2742 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2743 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2744 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2745 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2746 : " switched off.", &
2747 9312 : print_level=high_print_level, filename="")
2748 :
2749 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2750 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2751 : "generates cube files as many as the total number of tiles.", &
2752 : usage="TILE_CUBES <logical>", &
2753 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2754 9312 : CALL section_add_keyword(print_key, keyword)
2755 9312 : CALL keyword_release(keyword)
2756 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2757 : description="The stride (X,Y,Z) used to write the cube file "// &
2758 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2759 : " 1 number valid for all components.", &
2760 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2761 9312 : CALL section_add_keyword(print_key, keyword)
2762 9312 : CALL keyword_release(keyword)
2763 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2764 : description="append the cube files when they already exist", &
2765 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2766 9312 : CALL section_add_keyword(print_key, keyword)
2767 9312 : CALL keyword_release(keyword)
2768 :
2769 9312 : CALL section_add_subsection(section, print_key)
2770 9312 : CALL section_release(print_key)
2771 :
2772 : ! charge introduced by Lagrange multipliers
2773 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2774 : description="Controls the printing of cube files with penalty charges induced to "// &
2775 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2776 9312 : print_level=high_print_level, filename="")
2777 :
2778 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2779 : description="The stride (X,Y,Z) used to write the cube file "// &
2780 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2781 : " 1 number valid for all components.", &
2782 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2783 9312 : CALL section_add_keyword(print_key, keyword)
2784 9312 : CALL keyword_release(keyword)
2785 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2786 : description="append the cube files when they already exist", &
2787 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2788 9312 : CALL section_add_keyword(print_key, keyword)
2789 9312 : CALL keyword_release(keyword)
2790 :
2791 9312 : CALL section_add_subsection(section, print_key)
2792 9312 : CALL section_release(print_key)
2793 :
2794 9312 : END SUBROUTINE create_implicit_psolver_section
2795 :
2796 : ! **************************************************************************************************
2797 : !> \brief creates the interpolation section for the periodic QM/MM
2798 : !> \param section ...
2799 : !> \author tlaino
2800 : ! **************************************************************************************************
2801 9312 : SUBROUTINE create_gspace_interp_section(section)
2802 : TYPE(section_type), POINTER :: section
2803 :
2804 : TYPE(keyword_type), POINTER :: keyword
2805 : TYPE(section_type), POINTER :: print_key
2806 :
2807 9312 : CPASSERT(.NOT. ASSOCIATED(section))
2808 : CALL section_create(section, __LOCATION__, name="interpolator", &
2809 : description="controls the interpolation for the G-space term", &
2810 9312 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2811 :
2812 9312 : NULLIFY (keyword, print_key)
2813 :
2814 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2815 : description="the approximate inverse to use to get the starting point"// &
2816 : " for the linear solver of the spline3 methods", &
2817 : usage="aint_precond copy", &
2818 : default_i_val=precond_spl3_aint, &
2819 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2820 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2821 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2822 9312 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2823 9312 : CALL section_add_keyword(section, keyword)
2824 9312 : CALL keyword_release(keyword)
2825 :
2826 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2827 : description="The preconditioner used"// &
2828 : " for the linear solver of the spline3 methods", &
2829 : usage="precond copy", &
2830 : default_i_val=precond_spl3_3, &
2831 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2832 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2833 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2834 9312 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2835 9312 : CALL section_add_keyword(section, keyword)
2836 9312 : CALL keyword_release(keyword)
2837 :
2838 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2839 : description="accuracy on the solution for spline3 the interpolators", &
2840 9312 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2841 9312 : CALL section_add_keyword(section, keyword)
2842 9312 : CALL keyword_release(keyword)
2843 :
2844 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2845 : description="accuracy on the residual for spline3 the interpolators", &
2846 9312 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2847 9312 : CALL section_add_keyword(section, keyword)
2848 9312 : CALL keyword_release(keyword)
2849 :
2850 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2851 : variants=['maxiter'], &
2852 : description="the maximum number of iterations", &
2853 18624 : usage="max_iter 200", default_i_val=100)
2854 9312 : CALL section_add_keyword(section, keyword)
2855 9312 : CALL keyword_release(keyword)
2856 :
2857 9312 : NULLIFY (print_key)
2858 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2859 : description="if convergence information about the linear solver"// &
2860 : " of the spline methods should be printed", &
2861 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2862 : each_iter_values=[10], filename="__STD_OUT__", &
2863 9312 : add_last=add_last_numeric)
2864 9312 : CALL section_add_subsection(section, print_key)
2865 9312 : CALL section_release(print_key)
2866 :
2867 9312 : END SUBROUTINE create_gspace_interp_section
2868 :
2869 : END MODULE input_cp2k_print_dft
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