Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 : USE input_cp2k_loc, ONLY: create_localize_section, &
123 : print_wanniers
124 : USE input_cp2k_ls, ONLY: create_ls_scf_section
125 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
126 : create_neighbor_lists_section
127 : USE input_cp2k_poisson, ONLY: create_poisson_section
128 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
129 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
130 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
131 : create_xtb_control_section
132 : USE input_cp2k_transport, ONLY: create_transport_section
133 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
134 : USE input_cp2k_scf, ONLY: create_scf_section, &
135 : create_cdft_control_section
136 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
137 : create_xc_section
138 : USE input_keyword_types, ONLY: keyword_create, &
139 : keyword_release, &
140 : keyword_type
141 : USE input_section_types, ONLY: section_add_keyword, &
142 : section_add_subsection, &
143 : section_create, &
144 : section_release, &
145 : section_type
146 : USE input_val_types, ONLY: char_t, &
147 : integer_t, &
148 : lchar_t, &
149 : logical_t, &
150 : real_t
151 : USE kinds, ONLY: dp
152 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
153 : do_pw_grid_blocked_free, &
154 : do_pw_grid_blocked_true
155 : USE pw_spline_utils, ONLY: no_precond, &
156 : precond_spl3_1, &
157 : precond_spl3_2, &
158 : precond_spl3_3, &
159 : precond_spl3_aint, &
160 : precond_spl3_aint2
161 : USE qs_density_mixing_types, ONLY: create_mixing_section
162 : USE qs_fb_input, ONLY: create_filtermatrix_section
163 : USE qs_mom_types, ONLY: create_mom_section
164 : USE string_utilities, ONLY: newline, &
165 : s2a
166 : #include "./base/base_uses.f90"
167 :
168 : IMPLICIT NONE
169 : PRIVATE
170 :
171 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
172 :
173 : PUBLIC :: create_print_dft_section, create_pdos_section
174 :
175 : CONTAINS
176 :
177 : ! **************************************************************************************************
178 : !> \brief Create the print dft section
179 : !> \param section the section to create
180 : !> \author teo
181 : ! **************************************************************************************************
182 9304 : SUBROUTINE create_print_dft_section(section)
183 : TYPE(section_type), POINTER :: section
184 :
185 : TYPE(keyword_type), POINTER :: keyword
186 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
187 :
188 9304 : CPASSERT(.NOT. ASSOCIATED(section))
189 : CALL section_create(section, __LOCATION__, name="PRINT", &
190 : description="Section of possible print options in DFT code.", &
191 9304 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
192 :
193 9304 : NULLIFY (print_key, keyword, subsection)
194 :
195 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
196 : description="Controls the printing of the banner of the MM program", &
197 9304 : print_level=silent_print_level, filename="__STD_OUT__")
198 9304 : CALL section_add_subsection(section, print_key)
199 9304 : CALL section_release(print_key)
200 :
201 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
202 : description="Controls the printing of a file with all basis sets used.", &
203 9304 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
204 9304 : CALL section_add_subsection(section, print_key)
205 9304 : CALL section_release(print_key)
206 :
207 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
208 : description="Controls the printing of the kinetic energy", &
209 9304 : print_level=high_print_level, filename="__STD_OUT__")
210 9304 : CALL section_add_subsection(section, print_key)
211 9304 : CALL section_release(print_key)
212 :
213 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
214 : description="Print all derivatives after the DFT calculation", &
215 9304 : print_level=high_print_level, filename="__STD_OUT__")
216 : CALL keyword_create(keyword, __LOCATION__, &
217 : name="ndigits", &
218 : description="Specify the number of digits used to print derivatives", &
219 9304 : default_i_val=6)
220 9304 : CALL section_add_keyword(print_key, keyword)
221 9304 : CALL keyword_release(keyword)
222 :
223 9304 : CALL section_add_subsection(section, print_key)
224 9304 : CALL section_release(print_key)
225 :
226 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
227 : description="Controls the printing of the neighbor lists", &
228 9304 : print_level=debug_print_level, filename="", unit_str="angstrom")
229 : CALL keyword_create(keyword, __LOCATION__, &
230 : name="sab_orb", &
231 : description="Activates the printing of the orbital "// &
232 : "orbital neighbor lists, "// &
233 : "i.e. the overlap neighbor lists", &
234 : default_l_val=.FALSE., &
235 9304 : lone_keyword_l_val=.TRUE.)
236 9304 : CALL section_add_keyword(print_key, keyword)
237 9304 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, &
240 : name="sab_aux_fit", &
241 : description="Activates the printing of the orbital "// &
242 : "orbital neighbor lists wavefunction fitting basis, "// &
243 : "i.e. the overlap neighbor lists", &
244 : default_l_val=.FALSE., &
245 9304 : lone_keyword_l_val=.TRUE.)
246 9304 : CALL section_add_keyword(print_key, keyword)
247 9304 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, &
250 : name="sab_aux_fit_vs_orb", &
251 : description="Activates the printing of the orbital "// &
252 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
253 : "and the orbital basis, i.e. the overlap neighbor lists", &
254 : default_l_val=.FALSE., &
255 9304 : lone_keyword_l_val=.TRUE.)
256 9304 : CALL section_add_keyword(print_key, keyword)
257 9304 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, &
260 : name="sab_scp", &
261 : description="Activates the printing of the vdW SCP "// &
262 : "neighbor lists ", &
263 : default_l_val=.FALSE., &
264 9304 : lone_keyword_l_val=.TRUE.)
265 9304 : CALL section_add_keyword(print_key, keyword)
266 9304 : CALL keyword_release(keyword)
267 :
268 : CALL keyword_create(keyword, __LOCATION__, &
269 : name="sab_vdw", &
270 : description="Activates the printing of the vdW "// &
271 : "neighbor lists (from DFT, DFTB, SE), "// &
272 : "i.e. the dispersion neighbor lists", &
273 : default_l_val=.FALSE., &
274 9304 : lone_keyword_l_val=.TRUE.)
275 9304 : CALL section_add_keyword(print_key, keyword)
276 9304 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, &
279 : name="sab_cn", &
280 : description="Activates the printing of the "// &
281 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
282 : default_l_val=.FALSE., &
283 9304 : lone_keyword_l_val=.TRUE.)
284 9304 : CALL section_add_keyword(print_key, keyword)
285 9304 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, &
288 : name="sac_ae", &
289 : description="Activates the printing of the orbital "// &
290 : "nuclear attraction neighbor lists (erfc potential)", &
291 : default_l_val=.FALSE., &
292 9304 : lone_keyword_l_val=.TRUE.)
293 9304 : CALL section_add_keyword(print_key, keyword)
294 9304 : CALL keyword_release(keyword)
295 :
296 : CALL keyword_create(keyword, __LOCATION__, &
297 : name="sac_ppl", &
298 : description="Activates the printing of the orbital "// &
299 : "GTH-PPL neighbor lists (local part of the "// &
300 : "Goedecker-Teter-Hutter pseudo potentials)", &
301 : default_l_val=.FALSE., &
302 9304 : lone_keyword_l_val=.TRUE.)
303 9304 : CALL section_add_keyword(print_key, keyword)
304 9304 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, &
307 : name="sap_ppnl", &
308 : description="Activates the printing of the orbital "// &
309 : "GTH-PPNL neighbor lists (non-local part of the "// &
310 : "Goedecker-Teter-Hutter pseudo potentials)", &
311 : default_l_val=.FALSE., &
312 9304 : lone_keyword_l_val=.TRUE.)
313 9304 : CALL section_add_keyword(print_key, keyword)
314 9304 : CALL keyword_release(keyword)
315 :
316 : CALL keyword_create(keyword, __LOCATION__, &
317 : name="sap_oce", &
318 : description="Activates the printing of the orbital "// &
319 : "PAW-projector neighbor lists (only GAPW)", &
320 : default_l_val=.FALSE., &
321 9304 : lone_keyword_l_val=.TRUE.)
322 9304 : CALL section_add_keyword(print_key, keyword)
323 9304 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, &
326 : name="sab_se", &
327 : description="Activates the printing of the two-center "// &
328 : "neighbor lists for Coulomb type interactions in NDDO ", &
329 : default_l_val=.FALSE., &
330 9304 : lone_keyword_l_val=.TRUE.)
331 9304 : CALL section_add_keyword(print_key, keyword)
332 9304 : CALL keyword_release(keyword)
333 :
334 : CALL keyword_create(keyword, __LOCATION__, &
335 : name="sab_lrc", &
336 : description="Activates the printing of the long-range SE correction "// &
337 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
338 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
339 9304 : CALL section_add_keyword(print_key, keyword)
340 9304 : CALL keyword_release(keyword)
341 :
342 : CALL keyword_create(keyword, __LOCATION__, &
343 : name="sab_tbe", &
344 : description="Activates the printing of the DFTB Ewald "// &
345 : "neighbor lists ", &
346 : default_l_val=.FALSE., &
347 9304 : lone_keyword_l_val=.TRUE.)
348 9304 : CALL section_add_keyword(print_key, keyword)
349 9304 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, &
352 : name="sab_xtbe", &
353 : description="Activates the printing of the xTB sr-Coulomb "// &
354 : "neighbor lists ", &
355 : default_l_val=.FALSE., &
356 9304 : lone_keyword_l_val=.TRUE.)
357 9304 : CALL section_add_keyword(print_key, keyword)
358 9304 : CALL keyword_release(keyword)
359 :
360 : CALL keyword_create(keyword, __LOCATION__, &
361 : name="sab_core", &
362 : description="Activates the printing of core interaction "// &
363 : "neighbor lists ", &
364 : default_l_val=.FALSE., &
365 9304 : lone_keyword_l_val=.TRUE.)
366 9304 : CALL section_add_keyword(print_key, keyword)
367 9304 : CALL keyword_release(keyword)
368 :
369 : CALL keyword_create(keyword, __LOCATION__, &
370 : name="sab_xb", &
371 : description="Activates the printing of XB interaction from (xTB) "// &
372 : "neighbor lists ", &
373 : default_l_val=.FALSE., &
374 9304 : lone_keyword_l_val=.TRUE.)
375 9304 : CALL section_add_keyword(print_key, keyword)
376 9304 : CALL keyword_release(keyword)
377 :
378 : CALL keyword_create(keyword, __LOCATION__, &
379 : name="sab_xtb_nonbond", &
380 : description="Activates the printing of nonbonded interaction from (xTB) "// &
381 : "neighbor lists ", &
382 : default_l_val=.FALSE., &
383 9304 : lone_keyword_l_val=.TRUE.)
384 9304 : CALL section_add_keyword(print_key, keyword)
385 9304 : CALL keyword_release(keyword)
386 :
387 : CALL keyword_create(keyword, __LOCATION__, &
388 : name="soo_list", &
389 : description="Activates the printing of RI orbital-orbital "// &
390 : "neighbor lists ", &
391 : default_l_val=.FALSE., &
392 9304 : lone_keyword_l_val=.TRUE.)
393 9304 : CALL section_add_keyword(print_key, keyword)
394 9304 : CALL keyword_release(keyword)
395 :
396 : CALL keyword_create(keyword, __LOCATION__, &
397 : name="sip_list", &
398 : description="Activates the printing of RI basis-projector interaction "// &
399 : "neighbor lists ", &
400 : default_l_val=.FALSE., &
401 9304 : lone_keyword_l_val=.TRUE.)
402 9304 : CALL section_add_keyword(print_key, keyword)
403 9304 : CALL keyword_release(keyword)
404 :
405 : CALL keyword_create(keyword, __LOCATION__, &
406 : name="sab_cneo", &
407 : description="Activates the printing of the nuclear orbital "// &
408 : "nuclear repulsion neighbor lists (erfc potential)", &
409 : default_l_val=.FALSE., &
410 9304 : lone_keyword_l_val=.TRUE.)
411 9304 : CALL section_add_keyword(print_key, keyword)
412 9304 : CALL keyword_release(keyword)
413 :
414 9304 : CALL section_add_subsection(section, print_key)
415 9304 : CALL section_release(print_key)
416 :
417 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
418 : description="Activates the printing of the subcells used for the "// &
419 : "generation of neighbor lists.", unit_str="angstrom", &
420 9304 : print_level=high_print_level, filename="__STD_OUT__")
421 9304 : CALL section_add_subsection(section, print_key)
422 9304 : CALL section_release(print_key)
423 :
424 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
425 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
426 9304 : print_level=debug_print_level, filename="__STD_OUT__")
427 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
428 : description="Print only the matrix data, not the row and column headers", &
429 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
430 9304 : CALL section_add_keyword(print_key, keyword)
431 9304 : CALL keyword_release(keyword)
432 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
433 : description="Specify the number of digits used to print the AO matrices", &
434 9304 : default_i_val=6)
435 9304 : CALL section_add_keyword(print_key, keyword)
436 9304 : CALL keyword_release(keyword)
437 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
438 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
439 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
440 9304 : CALL section_add_keyword(print_key, keyword)
441 9304 : CALL keyword_release(keyword)
442 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
443 : description="If the printkey is activated controls the printing of the density (P) matrix", &
444 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 9304 : CALL section_add_keyword(print_key, keyword)
446 9304 : CALL keyword_release(keyword)
447 :
448 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
449 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
450 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 9304 : CALL section_add_keyword(print_key, keyword)
452 9304 : CALL keyword_release(keyword)
453 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
454 : description="If the printkey is activated controls the printing of the Kohn-Sham matrix", &
455 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9304 : CALL section_add_keyword(print_key, keyword)
457 9304 : CALL keyword_release(keyword)
458 : CALL keyword_create( &
459 : keyword, __LOCATION__, name="MATRIX_VXC", &
460 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
461 : "Only the GGA part for GPW is printed", &
462 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
463 9304 : CALL section_add_keyword(print_key, keyword)
464 9304 : CALL keyword_release(keyword)
465 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
466 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
467 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
468 9304 : CALL section_add_keyword(print_key, keyword)
469 9304 : CALL keyword_release(keyword)
470 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
471 : description="If the printkey is activated controls the printing of the overlap matrix", &
472 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 9304 : CALL section_add_keyword(print_key, keyword)
474 9304 : CALL keyword_release(keyword)
475 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
476 : description="Controls the printing of the [H,r] commutator matrix", &
477 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 9304 : CALL section_add_keyword(print_key, keyword)
479 9304 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
482 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
483 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
484 9304 : CALL section_add_keyword(print_key, keyword)
485 9304 : CALL keyword_release(keyword)
486 : CALL keyword_create( &
487 : keyword, __LOCATION__, name="PSO", &
488 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
489 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
490 9304 : CALL section_add_keyword(print_key, keyword)
491 9304 : CALL keyword_release(keyword)
492 : CALL keyword_create( &
493 : keyword, __LOCATION__, name="EFG", &
494 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
495 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
496 9304 : CALL section_add_keyword(print_key, keyword)
497 9304 : CALL keyword_release(keyword)
498 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
499 : description="If the printkey is activated controls the printing of the potential energy matrix", &
500 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 9304 : CALL section_add_keyword(print_key, keyword)
502 9304 : CALL keyword_release(keyword)
503 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
504 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
505 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
506 9304 : CALL section_add_keyword(print_key, keyword)
507 9304 : CALL keyword_release(keyword)
508 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
509 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
510 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
511 9304 : CALL section_add_keyword(print_key, keyword)
512 9304 : CALL keyword_release(keyword)
513 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
514 : description="If the printkey is activated controls the printing of the w matrix", &
515 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 9304 : CALL section_add_keyword(print_key, keyword)
517 9304 : CALL keyword_release(keyword)
518 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
519 : description="If the printkey is activated controls the printing of the w matrix", &
520 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
521 9304 : CALL section_add_keyword(print_key, keyword)
522 9304 : CALL keyword_release(keyword)
523 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
524 : description="If the printkey is activated controls the printing "// &
525 : "of derivatives (for the matrixes that support this)", &
526 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
527 9304 : CALL section_add_keyword(print_key, keyword)
528 9304 : CALL keyword_release(keyword)
529 9304 : CALL section_add_subsection(section, print_key)
530 9304 : CALL section_release(print_key)
531 :
532 : CALL cp_print_key_section_create( &
533 : print_key, __LOCATION__, "MO", &
534 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
535 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
536 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
537 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
538 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
539 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
540 9304 : print_level=high_print_level, filename="__STD_OUT__")
541 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
542 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
543 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
544 9304 : CALL section_add_keyword(print_key, keyword)
545 9304 : CALL keyword_release(keyword)
546 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
547 : variants=s2a("EIGENVALUES", "EIGVALS"), &
548 : description="Print the MO energies (eigenvalues).", &
549 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
550 9304 : CALL section_add_keyword(print_key, keyword)
551 9304 : CALL keyword_release(keyword)
552 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
553 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
554 : description="Print the MO coefficients (eigenvectors).", &
555 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
556 9304 : CALL section_add_keyword(print_key, keyword)
557 9304 : CALL keyword_release(keyword)
558 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
559 : variants=s2a("OCCNUMS"), &
560 : description="Print the MO occupation numbers.", &
561 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
562 9304 : CALL section_add_keyword(print_key, keyword)
563 9304 : CALL keyword_release(keyword)
564 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
565 : variants=s2a("OCCNUMSTATS"), &
566 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
567 : " First logical toggles stats printing, first real is the occupied threshold.", &
568 : type_of_var=char_t, n_var=-1, &
569 : default_c_vals=[".FALSE.", "1.0E-6 "], &
570 : lone_keyword_c_vals=[".TRUE."], &
571 37216 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
572 9304 : CALL section_add_keyword(print_key, keyword)
573 9304 : CALL keyword_release(keyword)
574 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
575 : description="Specify the number of digits used to print the MO information.", &
576 9304 : default_i_val=6)
577 9304 : CALL section_add_keyword(print_key, keyword)
578 9304 : CALL keyword_release(keyword)
579 : CALL keyword_create(keyword, __LOCATION__, &
580 : name="MO_INDEX_RANGE", &
581 : variants=s2a("MO_RANGE", "RANGE"), &
582 : description="Print only the requested subset of MOs. The indices of the first and "// &
583 : "the last MO have to be specified to define the range. -1 as the last MO index "// &
584 : "prints all available orbitals with diagonalisation (ADDED_MOS) and all orbitals with OT.", &
585 : repeats=.FALSE., &
586 : n_var=2, &
587 : type_of_var=integer_t, &
588 : default_i_vals=[0, 0], &
589 9304 : usage="MO_INDEX_RANGE 10 15")
590 9304 : CALL section_add_keyword(print_key, keyword)
591 9304 : CALL keyword_release(keyword)
592 9304 : CALL section_add_subsection(section, print_key)
593 9304 : CALL section_release(print_key)
594 :
595 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
596 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
597 9304 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
598 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
599 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
600 : usage="NDIGITS {int}", &
601 9304 : default_i_val=3)
602 9304 : CALL section_add_keyword(print_key, keyword)
603 9304 : CALL keyword_release(keyword)
604 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
605 : description="Representation of Gaussian-type orbitals", &
606 : default_i_val=gto_spherical, &
607 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
608 : enum_desc=s2a( &
609 : "Cartesian Gaussian orbitals. Use with caution", &
610 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
611 9304 : enum_i_vals=[gto_cartesian, gto_spherical])
612 9304 : CALL section_add_keyword(print_key, keyword)
613 9304 : CALL keyword_release(keyword)
614 9304 : CALL section_add_subsection(section, print_key)
615 9304 : CALL section_release(print_key)
616 :
617 9304 : CALL create_mo_cubes_section(print_key)
618 9304 : CALL section_add_subsection(section, print_key)
619 9304 : CALL section_release(print_key)
620 :
621 9304 : CALL create_stm_section(print_key)
622 9304 : CALL section_add_subsection(section, print_key)
623 9304 : CALL section_release(print_key)
624 :
625 9304 : CALL create_wfn_mix_section(subsection)
626 9304 : CALL section_add_subsection(section, subsection)
627 9304 : CALL section_release(subsection)
628 :
629 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
630 : description="Write a TREXIO file to disk.", &
631 9304 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
632 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
633 : description="Body of Filename for the trexio file.", &
634 : usage="FILENAME {name}", default_c_val="TREXIO", &
635 9304 : type_of_var=char_t)
636 9304 : CALL section_add_keyword(subsection, keyword)
637 9304 : CALL keyword_release(keyword)
638 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
639 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
640 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
641 9304 : CALL section_add_keyword(subsection, keyword)
642 9304 : CALL keyword_release(keyword)
643 9304 : CALL section_add_subsection(section, subsection)
644 9304 : CALL section_release(subsection)
645 :
646 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
647 : description="Controls the printing of some gapw related information (debug).", &
648 9304 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
649 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
650 : description="If the printkey is activated controls if information on"// &
651 : " the projectors is printed.", &
652 9304 : print_level=debug_print_level, filename="__STD_OUT__")
653 9304 : CALL section_add_subsection(subsection, print_key)
654 9304 : CALL section_release(print_key)
655 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
656 : description="If the printkey is activated controls if information on rho0 is printed.", &
657 9304 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
658 9304 : CALL section_add_subsection(subsection, print_key)
659 9304 : CALL section_release(print_key)
660 9304 : CALL section_add_subsection(section, subsection)
661 9304 : CALL section_release(subsection)
662 :
663 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
664 : description="Controls the printing of dft control parameters.", &
665 9304 : print_level=medium_print_level, filename="__STD_OUT__")
666 9304 : CALL section_add_subsection(section, print_key)
667 9304 : CALL section_release(print_key)
668 :
669 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
670 : description="Controls the printing of kpoint information.", &
671 9304 : print_level=medium_print_level, filename="__STD_OUT__")
672 9304 : CALL section_add_subsection(section, print_key)
673 9304 : CALL section_release(print_key)
674 :
675 9304 : NULLIFY (subsection)
676 9304 : CALL create_bandstructure_section(subsection)
677 9304 : CALL section_add_subsection(section, subsection)
678 9304 : CALL section_release(subsection)
679 :
680 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
681 : description="Controls the checking and printing of an estimate "// &
682 : "of the overlap matrix condition number", &
683 9304 : print_level=debug_print_level, filename="__STD_OUT__")
684 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
685 : description="Calculate an estimate of the 1-norm condition number", &
686 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
687 9304 : CALL section_add_keyword(print_key, keyword)
688 9304 : CALL keyword_release(keyword)
689 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
690 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
691 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
692 9304 : CALL section_add_keyword(print_key, keyword)
693 9304 : CALL keyword_release(keyword)
694 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
695 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
696 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
697 9304 : CALL section_add_keyword(print_key, keyword)
698 9304 : CALL keyword_release(keyword)
699 9304 : CALL section_add_subsection(section, print_key)
700 9304 : CALL section_release(print_key)
701 :
702 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
703 : description="Controls the printing of cube files with "// &
704 : "the electronic density and, for LSD calculations, the spin density.", &
705 9304 : print_level=high_print_level, filename="")
706 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
707 : description="The stride (X,Y,Z) used to write the cube file "// &
708 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
709 : " 1 number valid for all components.", &
710 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
711 9304 : CALL section_add_keyword(print_key, keyword)
712 9304 : CALL keyword_release(keyword)
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
715 : description="Which parts of the density to include. In GAPW the electronic density "// &
716 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
717 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
718 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
719 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
720 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
721 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
722 : "only contain the valence electron density.", &
723 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
724 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
725 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
726 : "Print (hard+soft) density. Only has an effect "// &
727 : "if PAW atoms are present. NOTE: The total "// &
728 : "in real space might exhibit unphysical features "// &
729 : "like spikes due to the finite and thus "// &
730 : "truncated g vector", &
731 : "Print only the soft density"), &
732 : enum_i_vals=[e_dens_total_hard_approx, &
733 : e_dens_total_density, &
734 : e_dens_soft_density], &
735 9304 : default_i_val=e_dens_total_hard_approx)
736 9304 : CALL section_add_keyword(print_key, keyword)
737 9304 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
740 : description="append the cube files when they already exist", &
741 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
742 9304 : CALL section_add_keyword(print_key, keyword)
743 9304 : CALL keyword_release(keyword)
744 :
745 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
746 : description="It activates the print out of exponents and coefficients for the"// &
747 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
748 : " The resulting core dansities are needed to compute the form factors."// &
749 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
750 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
751 : " In this case the keyword SOFT_DENSITY is enabled.", &
752 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
753 9304 : CALL section_add_keyword(print_key, keyword)
754 9304 : CALL keyword_release(keyword)
755 :
756 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
757 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
758 9304 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
759 9304 : CALL section_add_keyword(print_key, keyword)
760 9304 : CALL keyword_release(keyword)
761 :
762 9304 : CALL section_add_subsection(section, print_key)
763 9304 : CALL section_release(print_key)
764 :
765 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
766 : description="Controls printing of cube files with "// &
767 : "the total density (electrons+atomic core). Note that "// &
768 : "the value of the total density is positive where the "// &
769 : "electron density dominates and negative where the core is. "// &
770 : "When GPW is enabled this will simply print the combined density "// &
771 : "of the valence electrons and charge-balanced core. In GAPW the "// &
772 : "electronic density (hard+soft plus a correction term) is printed "// &
773 : "together with the charge-balanced core density to produce a complete "// &
774 : "representation of the total density.", &
775 9304 : print_level=high_print_level, filename="")
776 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
777 : description="The stride (X,Y,Z) used to write the cube file "// &
778 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
779 : " 1 number valid for all components.", &
780 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
781 9304 : CALL section_add_keyword(print_key, keyword)
782 9304 : CALL keyword_release(keyword)
783 :
784 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
785 : description="append the cube files when they already exist", &
786 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
787 9304 : CALL section_add_keyword(print_key, keyword)
788 9304 : CALL keyword_release(keyword)
789 :
790 9304 : CALL section_add_subsection(section, print_key)
791 9304 : CALL section_release(print_key)
792 :
793 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
794 : description="Controls the printing of a cube file with eletrostatic"// &
795 : " potential generated by the total density (electrons+ions). It is"// &
796 : " valid only for QS with GPW formalism."// &
797 : " Note that by convention the potential has opposite sign than the expected physical one.", &
798 9304 : print_level=high_print_level, filename="")
799 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
800 : description="The stride (X,Y,Z) used to write the cube file "// &
801 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
802 : " 1 number valid for all components.", &
803 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
804 9304 : CALL section_add_keyword(print_key, keyword)
805 9304 : CALL keyword_release(keyword)
806 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
807 : description="append the cube files when they already exist", &
808 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
809 9304 : CALL section_add_keyword(print_key, keyword)
810 9304 : CALL keyword_release(keyword)
811 :
812 9304 : CALL section_add_subsection(section, print_key)
813 9304 : CALL section_release(print_key)
814 :
815 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
816 : description="Controls the printing of a cube file with external"// &
817 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
818 9304 : print_level=high_print_level, filename="")
819 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
820 : description="The stride (X,Y,Z) used to write the cube file "// &
821 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
822 : " 1 number valid for all components.", &
823 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
824 9304 : CALL section_add_keyword(print_key, keyword)
825 9304 : CALL keyword_release(keyword)
826 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
827 : description="append the cube files when they already exist", &
828 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
829 9304 : CALL section_add_keyword(print_key, keyword)
830 9304 : CALL keyword_release(keyword)
831 :
832 9304 : CALL section_add_subsection(section, print_key)
833 9304 : CALL section_release(print_key)
834 :
835 : ! Output of BQB volumetric files
836 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
837 : description="Controls the output of the electron density to the losslessly"// &
838 : " compressed BQB file format, see [Brehm2018]"// &
839 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
840 : " Currently does not work with changing cell vector (NpT ensemble).", &
841 : print_level=debug_print_level + 1, filename="", &
842 18608 : citations=[Brehm2018])
843 :
844 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
845 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
846 9304 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
847 9304 : CALL section_add_keyword(print_key, keyword)
848 9304 : CALL keyword_release(keyword)
849 :
850 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
851 : description="Stores the step number and simulation time in the comment line of each BQB"// &
852 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
853 9304 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
854 9304 : CALL section_add_keyword(print_key, keyword)
855 9304 : CALL keyword_release(keyword)
856 :
857 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
858 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
859 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
860 9304 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
861 9304 : CALL section_add_keyword(print_key, keyword)
862 9304 : CALL keyword_release(keyword)
863 :
864 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
865 : description="Specify this keyword to overwrite the output BQB file if"// &
866 : " it already exists. By default, the data is appended to an existing file.", &
867 9304 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
868 9304 : CALL section_add_keyword(print_key, keyword)
869 9304 : CALL keyword_release(keyword)
870 :
871 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
872 : description="Controls how many previous steps are taken into account for extrapolation in"// &
873 : " compression. Use a value of 1 to compress the frames independently.", &
874 9304 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
875 9304 : CALL section_add_keyword(print_key, keyword)
876 9304 : CALL keyword_release(keyword)
877 :
878 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
879 : description="Allows to supply previously optimized compression parameters via a"// &
880 : " parameter key (alphanumeric character sequence starting with 'at')."// &
881 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
882 : " assume it is a variable name in the input", &
883 9304 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
884 9304 : CALL section_add_keyword(print_key, keyword)
885 9304 : CALL keyword_release(keyword)
886 :
887 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
888 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
889 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
890 : default_i_val=bqb_opt_quick, &
891 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
892 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
893 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
894 9304 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
895 9304 : CALL section_add_keyword(print_key, keyword)
896 9304 : CALL keyword_release(keyword)
897 :
898 9304 : CALL section_add_subsection(section, print_key)
899 9304 : CALL section_release(print_key)
900 :
901 : ! Voronoi Integration via LibVori
902 9304 : CALL create_print_voronoi_section(print_key)
903 9304 : CALL section_add_subsection(section, print_key)
904 9304 : CALL section_release(print_key)
905 :
906 : ! cube files for data generated by the implicit (generalized) Poisson solver
907 9304 : CALL create_implicit_psolver_section(subsection)
908 9304 : CALL section_add_subsection(section, subsection)
909 9304 : CALL section_release(subsection)
910 :
911 : ! ZMP adding the print section for the v_xc cube
912 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
913 : description="Controls the printing of a cube file with xc"// &
914 : " potential generated by the ZMP method (for the moment). It is"// &
915 : " valid only for QS with GPW formalism .", &
916 9304 : print_level=high_print_level, filename="")
917 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
918 : description="The stride (X,Y,Z) used to write the cube file "// &
919 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
920 : " 1 number valid for all components.", &
921 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
922 9304 : CALL section_add_keyword(print_key, keyword)
923 9304 : CALL keyword_release(keyword)
924 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
925 : description="append the cube files when they already exist", &
926 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
927 9304 : CALL section_add_keyword(print_key, keyword)
928 9304 : CALL keyword_release(keyword)
929 :
930 9304 : CALL section_add_subsection(section, print_key)
931 9304 : CALL section_release(print_key)
932 :
933 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
934 : description="Controls the printing of cube files with electric"// &
935 : " field generated by the total density (electrons+ions). It is"// &
936 : " valid only for QS with GPW formalism.", &
937 9304 : print_level=high_print_level, filename="")
938 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
939 : description="The stride (X,Y,Z) used to write the cube file "// &
940 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
941 : " 1 number valid for all components.", &
942 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
943 9304 : CALL section_add_keyword(print_key, keyword)
944 9304 : CALL keyword_release(keyword)
945 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
946 : description="append the cube files when they already exist", &
947 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
948 9304 : CALL section_add_keyword(print_key, keyword)
949 9304 : CALL keyword_release(keyword)
950 :
951 9304 : CALL section_add_subsection(section, print_key)
952 9304 : CALL section_release(print_key)
953 :
954 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
955 : description="Controls printing of cube files with"// &
956 : " the electron localization function (ELF). Note that"// &
957 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
958 : " by the kinetic energy density of a uniform el. gas of same density.", &
959 9304 : print_level=high_print_level, filename="")
960 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
961 : description="The stride (X,Y,Z) used to write the cube file "// &
962 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
963 : " 1 number valid for all components.", &
964 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
965 9304 : CALL section_add_keyword(print_key, keyword)
966 9304 : CALL keyword_release(keyword)
967 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
968 : description="append the cube files when they already exist", &
969 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
970 9304 : CALL section_add_keyword(print_key, keyword)
971 9304 : CALL keyword_release(keyword)
972 :
973 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
974 : description=" ", &
975 : usage="density_cutoff 0.0001", &
976 : repeats=.FALSE., &
977 : n_var=1, &
978 : type_of_var=real_t, &
979 9304 : default_r_val=1.0e-10_dp)
980 9304 : CALL section_add_keyword(print_key, keyword)
981 9304 : CALL keyword_release(keyword)
982 :
983 9304 : CALL section_add_subsection(section, print_key)
984 9304 : CALL section_release(print_key)
985 :
986 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
987 : description="Controls the printing of cube files with the local"// &
988 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
989 : " Meta and hybrid functionals are not possible.", &
990 9304 : print_level=debug_print_level, filename="")
991 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
992 : description="The stride (X,Y,Z) used to write the cube file "// &
993 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
994 : " 1 number valid for all components.", &
995 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
996 9304 : CALL section_add_keyword(print_key, keyword)
997 9304 : CALL keyword_release(keyword)
998 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
999 : description="append the cube files when they already exist", &
1000 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1001 9304 : CALL section_add_keyword(print_key, keyword)
1002 9304 : CALL keyword_release(keyword)
1003 :
1004 9304 : CALL section_add_subsection(section, print_key)
1005 9304 : CALL section_release(print_key)
1006 :
1007 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
1008 : description="Controls the printing of cube files with the local"// &
1009 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1010 : " Meta and hybrid functionals are not possible.", &
1011 9304 : print_level=debug_print_level, filename="")
1012 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1013 : description="The stride (X,Y,Z) used to write the cube file "// &
1014 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1015 : " 1 number valid for all components.", &
1016 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1017 9304 : CALL section_add_keyword(print_key, keyword)
1018 9304 : CALL keyword_release(keyword)
1019 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1020 : description="append the cube files when they already exist", &
1021 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1022 9304 : CALL section_add_keyword(print_key, keyword)
1023 9304 : CALL keyword_release(keyword)
1024 :
1025 9304 : CALL section_add_subsection(section, print_key)
1026 9304 : CALL section_release(print_key)
1027 :
1028 9304 : CALL create_dos_section(print_key)
1029 9304 : CALL section_add_subsection(section, print_key)
1030 9304 : CALL section_release(print_key)
1031 :
1032 9304 : CALL create_pdos_section(print_key)
1033 9304 : CALL section_add_subsection(section, print_key)
1034 9304 : CALL section_release(print_key)
1035 :
1036 9304 : CALL create_wannier_section(print_key)
1037 9304 : CALL section_add_subsection(section, print_key)
1038 9304 : CALL section_release(print_key)
1039 :
1040 : !Printing of Moments
1041 9304 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1042 : CALL keyword_create( &
1043 : keyword, __LOCATION__, &
1044 : name="MAX_MOMENT", &
1045 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1046 : usage="MAX_MOMENT {integer}", &
1047 : repeats=.FALSE., &
1048 : n_var=1, &
1049 : type_of_var=integer_t, &
1050 9304 : default_i_val=1)
1051 9304 : CALL section_add_keyword(print_key, keyword)
1052 9304 : CALL keyword_release(keyword)
1053 : CALL keyword_create(keyword, __LOCATION__, &
1054 : name="MAGNETIC", &
1055 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1056 : usage="MAGNETIC yes", &
1057 : repeats=.FALSE., &
1058 : n_var=1, &
1059 : default_l_val=.FALSE., &
1060 9304 : lone_keyword_l_val=.TRUE.)
1061 9304 : CALL section_add_keyword(print_key, keyword)
1062 9304 : CALL keyword_release(keyword)
1063 : CALL keyword_create(keyword, __LOCATION__, &
1064 : name="VEL_REPRS", &
1065 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1066 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1067 : usage="VEL_REPRS yes", &
1068 : repeats=.FALSE., &
1069 : n_var=1, &
1070 : default_l_val=.FALSE., &
1071 9304 : lone_keyword_l_val=.TRUE.)
1072 9304 : CALL section_add_keyword(print_key, keyword)
1073 9304 : CALL keyword_release(keyword)
1074 : CALL keyword_create(keyword, __LOCATION__, &
1075 : name="COM_NL", &
1076 : description="Include non local commutator for velocity representations. "// &
1077 : "Necessary for origin independent results.", &
1078 : usage="COM_NL yes", &
1079 : repeats=.FALSE., &
1080 : n_var=1, &
1081 : default_l_val=.FALSE., &
1082 9304 : lone_keyword_l_val=.TRUE.)
1083 9304 : CALL section_add_keyword(print_key, keyword)
1084 9304 : CALL keyword_release(keyword)
1085 : CALL keyword_create(keyword, __LOCATION__, &
1086 : name="SECOND_REFERENCE_POINT", &
1087 : description="Use second reference point", &
1088 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1089 : repeats=.FALSE., &
1090 : n_var=1, &
1091 : default_l_val=.FALSE., &
1092 9304 : lone_keyword_l_val=.TRUE.)
1093 9304 : CALL section_add_keyword(print_key, keyword)
1094 9304 : CALL keyword_release(keyword)
1095 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1096 : variants=s2a("REF_2"), &
1097 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1098 : usage="REFERENCE_2 COM", &
1099 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1100 : enum_desc=s2a("Use Center of Mass", &
1101 : "Use Center of Atomic Charges", &
1102 : "Use User Defined Point (Keyword:REF_POINT)", &
1103 : "Use Origin of Coordinate System"), &
1104 : enum_i_vals=[use_mom_ref_com, &
1105 : use_mom_ref_coac, &
1106 : use_mom_ref_user, &
1107 : use_mom_ref_zero], &
1108 9304 : default_i_val=use_mom_ref_zero)
1109 9304 : CALL section_add_keyword(print_key, keyword)
1110 9304 : CALL keyword_release(keyword)
1111 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1112 : variants=s2a("REF_POINT_2"), &
1113 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1114 : usage="REFERENCE_POINT_2 x y z", &
1115 : repeats=.FALSE., &
1116 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1117 : type_of_var=real_t, &
1118 9304 : unit_str='bohr')
1119 9304 : CALL section_add_keyword(print_key, keyword)
1120 9304 : CALL keyword_release(keyword)
1121 9304 : CALL section_add_subsection(section, print_key)
1122 9304 : CALL section_release(print_key)
1123 :
1124 : ! Mulliken population analysis
1125 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1126 : description="Controls the printing of the Mulliken (spin) population analysis", &
1127 : print_level=medium_print_level, filename="__STD_OUT__", &
1128 9304 : common_iter_levels=1)
1129 : CALL keyword_create( &
1130 : keyword, __LOCATION__, &
1131 : name="PRINT_GOP", &
1132 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1133 : "and net charges", &
1134 : usage="PRINT_GOP yes", &
1135 : repeats=.FALSE., &
1136 : n_var=1, &
1137 : default_l_val=.FALSE., &
1138 9304 : lone_keyword_l_val=.TRUE.)
1139 9304 : CALL section_add_keyword(print_key, keyword)
1140 9304 : CALL keyword_release(keyword)
1141 : CALL keyword_create( &
1142 : keyword, __LOCATION__, &
1143 : name="PRINT_ALL", &
1144 : description="Print all information including the full net AO and overlap population matrix", &
1145 : usage="PRINT_ALL yes", &
1146 : repeats=.FALSE., &
1147 : n_var=1, &
1148 : default_l_val=.FALSE., &
1149 9304 : lone_keyword_l_val=.TRUE.)
1150 9304 : CALL section_add_keyword(print_key, keyword)
1151 9304 : CALL keyword_release(keyword)
1152 9304 : CALL section_add_subsection(section, print_key)
1153 9304 : CALL section_release(print_key)
1154 :
1155 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1156 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1157 : description="Controls the printing of the Lowdin (spin) population analysis", &
1158 : print_level=high_print_level, filename="__STD_OUT__", &
1159 9304 : common_iter_levels=1)
1160 : CALL keyword_create( &
1161 : keyword, __LOCATION__, &
1162 : name="PRINT_GOP", &
1163 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1164 : usage="PRINT_GOP yes", &
1165 : repeats=.FALSE., &
1166 : n_var=1, &
1167 : default_l_val=.FALSE., &
1168 9304 : lone_keyword_l_val=.TRUE.)
1169 9304 : CALL section_add_keyword(print_key, keyword)
1170 9304 : CALL keyword_release(keyword)
1171 : CALL keyword_create( &
1172 : keyword, __LOCATION__, &
1173 : name="PRINT_ALL", &
1174 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1175 : usage="PRINT_ALL yes", &
1176 : repeats=.FALSE., &
1177 : n_var=1, &
1178 : default_l_val=.FALSE., &
1179 9304 : lone_keyword_l_val=.TRUE.)
1180 9304 : CALL section_add_keyword(print_key, keyword)
1181 9304 : CALL keyword_release(keyword)
1182 9304 : CALL section_add_subsection(section, print_key)
1183 9304 : CALL section_release(print_key)
1184 :
1185 : ! Hirshfeld population analysis
1186 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1187 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1188 : print_level=medium_print_level, filename="__STD_OUT__", &
1189 9304 : common_iter_levels=1)
1190 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1191 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1192 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1193 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1194 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 9304 : CALL section_add_keyword(print_key, keyword)
1196 9304 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1198 : description="Type of shape function used for Hirshfeld partitioning.", &
1199 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1200 : default_i_val=shape_function_gaussian, &
1201 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1202 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1203 : "Atomic density expanded in multiple Gaussians"), &
1204 9304 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1205 9304 : CALL section_add_keyword(print_key, keyword)
1206 9304 : CALL keyword_release(keyword)
1207 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1208 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1209 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1210 : default_i_val=ref_charge_atomic, &
1211 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1212 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1213 9304 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1214 9304 : CALL section_add_keyword(print_key, keyword)
1215 9304 : CALL keyword_release(keyword)
1216 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1217 : description="Use user defined radii to generate Gaussians."// &
1218 : " These radii are defined by the keyword ATOMIC_RADII", &
1219 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1220 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1221 9304 : CALL section_add_keyword(print_key, keyword)
1222 9304 : CALL keyword_release(keyword)
1223 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1224 : description="Defines custom radii to setup the spherical Gaussians.", &
1225 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1226 : unit_str="angstrom", &
1227 9304 : type_of_var=real_t, n_var=-1)
1228 9304 : CALL section_add_keyword(print_key, keyword)
1229 9304 : CALL keyword_release(keyword)
1230 9304 : CALL section_add_subsection(section, print_key)
1231 9304 : CALL section_release(print_key)
1232 :
1233 : ! Print EEQ Charges
1234 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1235 : description="Controls the printing of the EEQ charges", &
1236 : print_level=debug_print_level, filename="__STD_OUT__", &
1237 : common_iter_levels=1, &
1238 37216 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1239 9304 : CALL section_add_subsection(section, print_key)
1240 9304 : CALL section_release(print_key)
1241 :
1242 : ! MAO (modified atomic orbital) analysis
1243 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1244 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1245 : print_level=debug_print_level, filename="__STD_OUT__", &
1246 : common_iter_levels=1, &
1247 27912 : citations=[Heinzmann1976, Ehrhardt1985])
1248 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1249 : description="Threshold for matrix elements in MAO determination.", &
1250 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1251 9304 : default_r_val=1.e-8_dp, type_of_var=real_t)
1252 9304 : CALL section_add_keyword(print_key, keyword)
1253 9304 : CALL keyword_release(keyword)
1254 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1255 : description="Basis set used to construct MAO's.", &
1256 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1257 : default_i_val=mao_basis_orb, &
1258 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1259 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1260 : "Read external basis (MAO)"), &
1261 9304 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1262 9304 : CALL section_add_keyword(print_key, keyword)
1263 9304 : CALL keyword_release(keyword)
1264 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1265 : description="Print out MAO reference basis.", &
1266 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1267 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1268 9304 : CALL section_add_keyword(print_key, keyword)
1269 9304 : CALL keyword_release(keyword)
1270 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1271 : description="Threshold for gradient in MAO optimization.", &
1272 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1273 9304 : default_r_val=1.e-4_dp, type_of_var=real_t)
1274 9304 : CALL section_add_keyword(print_key, keyword)
1275 9304 : CALL keyword_release(keyword)
1276 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1277 : description="Threshold for electron defect in MAO optimization.", &
1278 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1279 9304 : default_r_val=1.e-3_dp, type_of_var=real_t)
1280 9304 : CALL section_add_keyword(print_key, keyword)
1281 9304 : CALL keyword_release(keyword)
1282 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1283 : description="Maximum allowed iterations for MAO optimization.", &
1284 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1285 9304 : default_i_val=0, type_of_var=integer_t)
1286 9304 : CALL section_add_keyword(print_key, keyword)
1287 9304 : CALL keyword_release(keyword)
1288 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1289 : description="Neglect 3 atom terms in MAO analysis.", &
1290 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1291 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1292 9304 : CALL section_add_keyword(print_key, keyword)
1293 9304 : CALL keyword_release(keyword)
1294 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1295 : description="Threshold for printing of AB shared electron numbers.", &
1296 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1297 9304 : default_r_val=1.e-2_dp, type_of_var=real_t)
1298 9304 : CALL section_add_keyword(print_key, keyword)
1299 9304 : CALL keyword_release(keyword)
1300 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1301 : description="Threshold for printing of ABC shared electron numbers.", &
1302 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1303 9304 : default_r_val=1.e-5_dp, type_of_var=real_t)
1304 9304 : CALL section_add_keyword(print_key, keyword)
1305 9304 : CALL keyword_release(keyword)
1306 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1307 : description="Calculate atomic contributions to the unassigned charge.", &
1308 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1309 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1310 9304 : CALL section_add_keyword(print_key, keyword)
1311 9304 : CALL keyword_release(keyword)
1312 9304 : CALL section_add_subsection(section, print_key)
1313 9304 : CALL section_release(print_key)
1314 :
1315 : !Minimal localized basis analysis
1316 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1317 : description="Controls the printing of the minimal localized basis analysis", &
1318 : print_level=debug_print_level, filename="__STD_OUT__", &
1319 : common_iter_levels=1, &
1320 18608 : citations=[Lu2004])
1321 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1322 : description="Threshold for matrix elements in basis determination.", &
1323 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1324 9304 : default_r_val=1.e-8_dp, type_of_var=real_t)
1325 9304 : CALL section_add_keyword(print_key, keyword)
1326 9304 : CALL keyword_release(keyword)
1327 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1328 : description="Orthogonalize the localized minimal basis.", &
1329 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1330 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1331 9304 : CALL section_add_keyword(print_key, keyword)
1332 9304 : CALL keyword_release(keyword)
1333 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1334 : description="Calculate Mayer Bond Orders.", &
1335 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1336 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1337 9304 : CALL section_add_keyword(print_key, keyword)
1338 9304 : CALL keyword_release(keyword)
1339 :
1340 9304 : NULLIFY (sub_print_key)
1341 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1342 : description="Write the minimal basis on Cube files.", &
1343 9304 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1344 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1345 : description="The stride (X,Y,Z) used to write the cube file "// &
1346 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1347 : " 1 number valid for all components.", &
1348 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1349 9304 : CALL section_add_keyword(sub_print_key, keyword)
1350 9304 : CALL keyword_release(keyword)
1351 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1352 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1353 : "This keyword can be repeated several times "// &
1354 : "(useful if you have to specify many indexes).", &
1355 : usage="ATOM_LIST 1 2", &
1356 9304 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1357 9304 : CALL section_add_keyword(sub_print_key, keyword)
1358 9304 : CALL keyword_release(keyword)
1359 9304 : CALL section_add_subsection(print_key, sub_print_key)
1360 9304 : CALL section_release(sub_print_key)
1361 :
1362 9304 : NULLIFY (sub_print_key)
1363 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1364 : description="Write the minimal basis in Molden file format, for visualisation.", &
1365 9304 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1366 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1367 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1368 : usage="NDIGITS {int}", &
1369 9304 : default_i_val=3)
1370 9304 : CALL section_add_keyword(sub_print_key, keyword)
1371 9304 : CALL keyword_release(keyword)
1372 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1373 : description="Representation of Gaussian-type orbitals", &
1374 : default_i_val=gto_spherical, &
1375 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1376 : enum_desc=s2a( &
1377 : "Cartesian Gaussian orbitals. Use with caution", &
1378 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1379 9304 : enum_i_vals=[gto_cartesian, gto_spherical])
1380 9304 : CALL section_add_keyword(sub_print_key, keyword)
1381 9304 : CALL keyword_release(keyword)
1382 9304 : CALL section_add_subsection(print_key, sub_print_key)
1383 9304 : CALL section_release(sub_print_key)
1384 :
1385 9304 : CALL section_add_subsection(section, print_key)
1386 9304 : CALL section_release(print_key)
1387 :
1388 : !Energy Decomposition Analysis
1389 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1390 : description="Controls energy decomposition analysis", &
1391 : print_level=debug_print_level, filename="__STD_OUT__", &
1392 : common_iter_levels=1, &
1393 18608 : citations=[Eriksen2020])
1394 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1395 : description="Use reference orbitals in canonical form.", &
1396 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1397 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1398 9304 : CALL section_add_keyword(print_key, keyword)
1399 9304 : CALL keyword_release(keyword)
1400 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1401 : description="Don't localize the MOs.", &
1402 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1403 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1404 9304 : CALL section_add_keyword(print_key, keyword)
1405 9304 : CALL keyword_release(keyword)
1406 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1407 : description="Calculate detailed atomic decomposition energies.", &
1408 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1409 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1410 9304 : CALL section_add_keyword(print_key, keyword)
1411 9304 : CALL keyword_release(keyword)
1412 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1413 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1414 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1415 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1416 9304 : default_r_val=0.0_dp, type_of_var=real_t)
1417 9304 : CALL section_add_keyword(print_key, keyword)
1418 9304 : CALL keyword_release(keyword)
1419 :
1420 9304 : CALL section_add_subsection(section, print_key)
1421 9304 : CALL section_release(print_key)
1422 :
1423 : ! IAO (Intrinsic atomic orbital) analysis
1424 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1425 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1426 : print_level=debug_print_level, filename="__STD_OUT__", &
1427 : common_iter_levels=1, &
1428 18608 : citations=[Knizia2013])
1429 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1430 : description="Threshold for matrix inversion eigenvalues.", &
1431 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1432 9304 : default_r_val=0.0_dp, type_of_var=real_t)
1433 9304 : CALL section_add_keyword(print_key, keyword)
1434 9304 : CALL keyword_release(keyword)
1435 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1436 : description="Threshold in occupation for vectors included.", &
1437 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1438 9304 : default_r_val=0.0_dp, type_of_var=real_t)
1439 9304 : CALL section_add_keyword(print_key, keyword)
1440 9304 : CALL keyword_release(keyword)
1441 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1442 : description="Calculate atomic charges from IAO.", &
1443 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1444 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1445 9304 : CALL section_add_keyword(print_key, keyword)
1446 9304 : CALL keyword_release(keyword)
1447 : ! IAO_MOLDEN
1448 9304 : NULLIFY (sub_print_key)
1449 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1450 : description="Write the IAO basis in Molden file format, for visualisation.", &
1451 9304 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1452 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1453 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1454 : usage="NDIGITS {int}", &
1455 9304 : default_i_val=3)
1456 9304 : CALL section_add_keyword(sub_print_key, keyword)
1457 9304 : CALL keyword_release(keyword)
1458 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1459 : description="Representation of Gaussian-type orbitals", &
1460 : default_i_val=gto_spherical, &
1461 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1462 : enum_desc=s2a( &
1463 : "Cartesian Gaussian orbitals. Use with caution", &
1464 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1465 9304 : enum_i_vals=[gto_cartesian, gto_spherical])
1466 9304 : CALL section_add_keyword(sub_print_key, keyword)
1467 9304 : CALL keyword_release(keyword)
1468 9304 : CALL section_add_subsection(print_key, sub_print_key)
1469 9304 : CALL section_release(sub_print_key)
1470 : ! IAO_CUBES
1471 9304 : NULLIFY (sub_print_key)
1472 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1473 : description="Controls the printing of the IAO basis "// &
1474 : "as *.cube files.", &
1475 : print_level=high_print_level, common_iter_levels=1, &
1476 9304 : add_last=add_last_numeric, filename="")
1477 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1478 : description="The stride (X,Y,Z) used to write the cube file "// &
1479 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1480 : " 1 number valid for all components.", &
1481 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1482 9304 : CALL section_add_keyword(sub_print_key, keyword)
1483 9304 : CALL keyword_release(keyword)
1484 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1485 : description="append the cube files when they already exist", &
1486 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1487 9304 : CALL section_add_keyword(sub_print_key, keyword)
1488 9304 : CALL keyword_release(keyword)
1489 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1490 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1491 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1492 9304 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1493 9304 : CALL section_add_keyword(sub_print_key, keyword)
1494 9304 : CALL keyword_release(keyword)
1495 9304 : CALL section_add_subsection(print_key, sub_print_key)
1496 9304 : CALL section_release(sub_print_key)
1497 : ! One Center Expansion of IAO
1498 9304 : NULLIFY (sub_print_key)
1499 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1500 : description="Calculates single center expansion of IAOs ", &
1501 : print_level=high_print_level, common_iter_levels=1, &
1502 9304 : add_last=add_last_numeric, filename="")
1503 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1504 : description="Maximum l quantum number used in the expansion.", &
1505 9304 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1506 9304 : CALL section_add_keyword(sub_print_key, keyword)
1507 9304 : CALL keyword_release(keyword)
1508 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1509 : description="Max number of basis functions used in the expansion."// &
1510 : " Default is determined by the orbital basis set.", &
1511 9304 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1512 9304 : CALL section_add_keyword(sub_print_key, keyword)
1513 9304 : CALL keyword_release(keyword)
1514 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1515 : description="Append the OCE basis files when it already exists", &
1516 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1517 9304 : CALL section_add_keyword(sub_print_key, keyword)
1518 9304 : CALL keyword_release(keyword)
1519 9304 : CALL section_add_subsection(print_key, sub_print_key)
1520 9304 : CALL section_release(sub_print_key)
1521 : ! Intrinsic Bond orbitals
1522 9304 : NULLIFY (sub_print_key)
1523 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1524 : description="Calculate intrinsic bond orbitals using "// &
1525 : "localized MOs in IAO basis.", &
1526 : print_level=high_print_level, common_iter_levels=1, &
1527 9304 : add_last=add_last_numeric, filename="")
1528 :
1529 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1530 : description="Operator to be optimized for orbital localization", &
1531 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1532 : enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], &
1533 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1534 : "Use Pipek-Mezey operator (order 4)", &
1535 : "Use L1 norm"), &
1536 9304 : default_i_val=do_iaoloc_pm2)
1537 9304 : CALL section_add_keyword(sub_print_key, keyword)
1538 9304 : CALL keyword_release(keyword)
1539 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1540 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1541 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1542 : enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], &
1543 : enum_desc=s2a("Don't use energy localization.", &
1544 : "Use orbital energies for localization.", &
1545 : "Use occupation numbers for localization."), &
1546 9304 : default_i_val=do_iaoloc_enone)
1547 9304 : CALL section_add_keyword(sub_print_key, keyword)
1548 9304 : CALL keyword_release(keyword)
1549 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1550 : description="Weight given to energy localization, using f(e_i) function", &
1551 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1552 9304 : default_r_val=0.0_dp, type_of_var=real_t)
1553 9304 : CALL section_add_keyword(sub_print_key, keyword)
1554 9304 : CALL keyword_release(keyword)
1555 :
1556 : ! CHARGE CENTER AND SPREAD
1557 9304 : NULLIFY (subsection)
1558 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1559 : description="Calculation and printing of centers and spreads "// &
1560 : "of localized orbitals.", &
1561 : print_level=high_print_level, common_iter_levels=1, &
1562 9304 : add_last=add_last_numeric, filename="")
1563 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1564 : description="Use Berry phase position operator.", &
1565 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1566 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1567 9304 : CALL section_add_keyword(subsection, keyword)
1568 9304 : CALL keyword_release(keyword)
1569 9304 : CALL section_add_subsection(sub_print_key, subsection)
1570 9304 : CALL section_release(subsection)
1571 : ! IBO_MOLDEN
1572 9304 : NULLIFY (subsection)
1573 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1574 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1575 9304 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1576 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1577 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1578 : usage="NDIGITS {int}", &
1579 9304 : default_i_val=3)
1580 9304 : CALL section_add_keyword(subsection, keyword)
1581 9304 : CALL keyword_release(keyword)
1582 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1583 : description="Representation of Gaussian-type orbitals", &
1584 : default_i_val=gto_spherical, &
1585 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1586 : enum_desc=s2a( &
1587 : "Cartesian Gaussian orbitals. Use with caution", &
1588 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1589 9304 : enum_i_vals=[gto_cartesian, gto_spherical])
1590 9304 : CALL section_add_keyword(subsection, keyword)
1591 9304 : CALL keyword_release(keyword)
1592 9304 : CALL section_add_subsection(sub_print_key, subsection)
1593 9304 : CALL section_release(subsection)
1594 : ! IAO_CUBES
1595 9304 : NULLIFY (subsection)
1596 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1597 : description="Controls the printing of the IBO orbitals "// &
1598 : "as *.cube files.", &
1599 : print_level=high_print_level, common_iter_levels=1, &
1600 9304 : add_last=add_last_numeric, filename="")
1601 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1602 : description="The stride (X,Y,Z) used to write the cube file "// &
1603 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1604 : " 1 number valid for all components.", &
1605 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1606 9304 : CALL section_add_keyword(subsection, keyword)
1607 9304 : CALL keyword_release(keyword)
1608 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1609 : description="append the cube files when they already exist", &
1610 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1611 9304 : CALL section_add_keyword(subsection, keyword)
1612 9304 : CALL keyword_release(keyword)
1613 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1614 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1615 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1616 9304 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1617 9304 : CALL section_add_keyword(subsection, keyword)
1618 9304 : CALL keyword_release(keyword)
1619 9304 : CALL section_add_subsection(sub_print_key, subsection)
1620 9304 : CALL section_release(subsection)
1621 9304 : CALL section_add_subsection(print_key, sub_print_key)
1622 9304 : CALL section_release(sub_print_key)
1623 :
1624 9304 : CALL section_add_subsection(section, print_key)
1625 9304 : CALL section_release(print_key)
1626 : ! END OF IAO_ANALYSIS SECTION
1627 :
1628 : !DOS from density matrix
1629 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1630 : description="Controls the printing of the DOS from the density matrix. "// &
1631 : "This allows the calculation of the DOS even in density matrix based "// &
1632 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1633 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1634 : "Hartree-Fock NYI, values will be wrong. "// &
1635 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1636 : "Assumes absence of spin polarization (so far).", &
1637 : print_level=high_print_level, common_iter_levels=3, &
1638 : each_iter_names=s2a("MD"), each_iter_values=[100], &
1639 9304 : add_last=add_last_numeric, filename="energy-windows")
1640 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1641 : description="The number of energy windows.", &
1642 : usage="N_WINDOWS 200", &
1643 9304 : default_i_val=100)
1644 9304 : CALL section_add_keyword(print_key, keyword)
1645 9304 : CALL keyword_release(keyword)
1646 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1647 : description="Filtering threshold for sparse matrix operations.", &
1648 : usage="EPS_FILTER 1.0E-6", &
1649 9304 : default_r_val=1.0E-14_dp)
1650 9304 : CALL section_add_keyword(print_key, keyword)
1651 9304 : CALL keyword_release(keyword)
1652 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1653 : description="Restricts the energy windows to states close to the fermi level", &
1654 : usage="RESTRICT_RANGE .TRUE.", &
1655 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1656 9304 : CALL section_add_keyword(print_key, keyword)
1657 9304 : CALL keyword_release(keyword)
1658 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1659 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1660 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1661 : usage="RANGE 1", &
1662 9304 : default_r_val=1.0_dp)
1663 9304 : CALL section_add_keyword(print_key, keyword)
1664 9304 : CALL keyword_release(keyword)
1665 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1666 : description="Print the energy windows to cube files", &
1667 : usage="PRINT_CUBES .TRUE.", &
1668 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1669 9304 : CALL section_add_keyword(print_key, keyword)
1670 9304 : CALL keyword_release(keyword)
1671 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1672 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1673 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1674 : " 1 number valid for all components.", &
1675 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1676 9304 : CALL section_add_keyword(print_key, keyword)
1677 9304 : CALL keyword_release(keyword)
1678 9304 : CALL section_add_subsection(section, print_key)
1679 9304 : CALL section_release(print_key)
1680 :
1681 : ! Hamiltonian in CSR format
1682 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1683 : description="Write the KS matrix in CSR format into a file.", &
1684 9304 : print_level=debug_print_level, filename="")
1685 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1686 : description="Threshold on the absolute value of the elements to be printed out. "// &
1687 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1688 : "if the block contains at least one non-zero element.", &
1689 : usage="THRESHOLD {real}", &
1690 : repeats=.FALSE., &
1691 9304 : default_r_val=0.0_dp)
1692 9304 : CALL section_add_keyword(print_key, keyword)
1693 9304 : CALL keyword_release(keyword)
1694 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1695 : description="Print only the upper triangular part of the matrix. ", &
1696 : usage="UPPER_TRIANGULAR {logical}", &
1697 : repeats=.FALSE., &
1698 : default_l_val=.FALSE., &
1699 9304 : lone_keyword_l_val=.TRUE.)
1700 9304 : CALL section_add_keyword(print_key, keyword)
1701 9304 : CALL keyword_release(keyword)
1702 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1703 : description="Whether or not to generate the file in a binary format. ", &
1704 : usage="BINARY {logical}", &
1705 : repeats=.FALSE., &
1706 : default_l_val=.FALSE., &
1707 9304 : lone_keyword_l_val=.TRUE.)
1708 9304 : CALL section_add_keyword(print_key, keyword)
1709 9304 : CALL keyword_release(keyword)
1710 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1711 : description="Print the KS matrix in real-space instead of k-space.. ", &
1712 : usage="REAL_SPACE {logical}", &
1713 : repeats=.FALSE., &
1714 : default_l_val=.FALSE., &
1715 9304 : lone_keyword_l_val=.TRUE.)
1716 9304 : CALL section_add_keyword(print_key, keyword)
1717 9304 : CALL keyword_release(keyword)
1718 9304 : CALL section_add_subsection(section, print_key)
1719 9304 : CALL section_release(print_key)
1720 :
1721 : ! Overlap in CSR format
1722 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1723 : description="Write the overlap matrix in CSR format into a file.", &
1724 9304 : print_level=debug_print_level, filename="")
1725 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1726 : description="Threshold on the absolute value of the elements to be printed out. "// &
1727 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1728 : "if the block contains at least one non-zero element.", &
1729 : usage="THRESHOLD {real}", &
1730 : repeats=.FALSE., &
1731 9304 : default_r_val=0.0_dp)
1732 9304 : CALL section_add_keyword(print_key, keyword)
1733 9304 : CALL keyword_release(keyword)
1734 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1735 : description="Print only the upper triangular part of the matrix. ", &
1736 : usage="UPPER_TRIANGULAR {logical}", &
1737 : repeats=.FALSE., &
1738 : default_l_val=.FALSE., &
1739 9304 : lone_keyword_l_val=.TRUE.)
1740 9304 : CALL section_add_keyword(print_key, keyword)
1741 9304 : CALL keyword_release(keyword)
1742 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1743 : description="Whether or not to generate the file in a binary format. ", &
1744 : usage="BINARY {logical}", &
1745 : repeats=.FALSE., &
1746 : default_l_val=.FALSE., &
1747 9304 : lone_keyword_l_val=.TRUE.)
1748 9304 : CALL section_add_keyword(print_key, keyword)
1749 9304 : CALL keyword_release(keyword)
1750 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1751 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1752 : usage="REAL_SPACE {logical}", &
1753 : repeats=.FALSE., &
1754 : default_l_val=.FALSE., &
1755 9304 : lone_keyword_l_val=.TRUE.)
1756 9304 : CALL section_add_keyword(print_key, keyword)
1757 9304 : CALL keyword_release(keyword)
1758 9304 : CALL section_add_subsection(section, print_key)
1759 9304 : CALL section_release(print_key)
1760 :
1761 : ! Core Hamiltonian in CSR format
1762 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HCORE_CSR_WRITE", &
1763 : description="Write the core Hamiltonian matrix in CSR format into a file.", &
1764 9304 : print_level=debug_print_level, filename="")
1765 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1766 : description="Threshold on the absolute value of the elements to be printed out. "// &
1767 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1768 : "if the block contains at least one non-zero element.", &
1769 : usage="THRESHOLD {real}", &
1770 : repeats=.FALSE., &
1771 9304 : default_r_val=0.0_dp)
1772 9304 : CALL section_add_keyword(print_key, keyword)
1773 9304 : CALL keyword_release(keyword)
1774 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1775 : description="Print only the upper triangular part of the matrix. ", &
1776 : usage="UPPER_TRIANGULAR {logical}", &
1777 : repeats=.FALSE., &
1778 : default_l_val=.FALSE., &
1779 9304 : lone_keyword_l_val=.TRUE.)
1780 9304 : CALL section_add_keyword(print_key, keyword)
1781 9304 : CALL keyword_release(keyword)
1782 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1783 : description="Whether or not to generate the file in a binary format. ", &
1784 : usage="BINARY {logical}", &
1785 : repeats=.FALSE., &
1786 : default_l_val=.FALSE., &
1787 9304 : lone_keyword_l_val=.TRUE.)
1788 9304 : CALL section_add_keyword(print_key, keyword)
1789 9304 : CALL keyword_release(keyword)
1790 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1791 : description="Print the core Hamiltonian matrix in real-space instead of k-space.. ", &
1792 : usage="REAL_SPACE {logical}", &
1793 : repeats=.FALSE., &
1794 : default_l_val=.FALSE., &
1795 9304 : lone_keyword_l_val=.TRUE.)
1796 9304 : CALL section_add_keyword(print_key, keyword)
1797 9304 : CALL keyword_release(keyword)
1798 9304 : CALL section_add_subsection(section, print_key)
1799 9304 : CALL section_release(print_key)
1800 :
1801 : ! Density Matrix in CSR format
1802 : CALL cp_print_key_section_create(print_key, __LOCATION__, "P_CSR_WRITE", &
1803 : description="Write the density matrix in CSR format into a file.", &
1804 9304 : print_level=debug_print_level, filename="")
1805 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1806 : description="Threshold on the absolute value of the elements to be printed out. "// &
1807 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1808 : "if the block contains at least one non-zero element.", &
1809 : usage="THRESHOLD {real}", &
1810 : repeats=.FALSE., &
1811 9304 : default_r_val=0.0_dp)
1812 9304 : CALL section_add_keyword(print_key, keyword)
1813 9304 : CALL keyword_release(keyword)
1814 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1815 : description="Print only the upper triangular part of the matrix. ", &
1816 : usage="UPPER_TRIANGULAR {logical}", &
1817 : repeats=.FALSE., &
1818 : default_l_val=.FALSE., &
1819 9304 : lone_keyword_l_val=.TRUE.)
1820 9304 : CALL section_add_keyword(print_key, keyword)
1821 9304 : CALL keyword_release(keyword)
1822 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1823 : description="Whether or not to generate the file in a binary format. ", &
1824 : usage="BINARY {logical}", &
1825 : repeats=.FALSE., &
1826 : default_l_val=.FALSE., &
1827 9304 : lone_keyword_l_val=.TRUE.)
1828 9304 : CALL section_add_keyword(print_key, keyword)
1829 9304 : CALL keyword_release(keyword)
1830 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1831 : description="Print the density matrix in real-space instead of k-space.. ", &
1832 : usage="REAL_SPACE {logical}", &
1833 : repeats=.FALSE., &
1834 : default_l_val=.FALSE., &
1835 9304 : lone_keyword_l_val=.TRUE.)
1836 9304 : CALL section_add_keyword(print_key, keyword)
1837 9304 : CALL keyword_release(keyword)
1838 9304 : CALL section_add_subsection(section, print_key)
1839 9304 : CALL section_release(print_key)
1840 :
1841 : ! interaction adjacency matrix
1842 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1843 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1844 : "interaction between atoms (according to overlapping basis functions). The "// &
1845 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1846 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1847 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1848 9304 : print_level=debug_print_level, filename="")
1849 9304 : CALL section_add_subsection(section, print_key)
1850 9304 : CALL section_release(print_key)
1851 :
1852 : ! Xray diffraction
1853 : CALL cp_print_key_section_create( &
1854 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1855 : description="Calculate and print the coherent X-ray "// &
1856 : "diffraction spectrum", &
1857 : print_level=debug_print_level, &
1858 : filename="", &
1859 27912 : citations=[Krack2000, Krack2002])
1860 : CALL keyword_create( &
1861 : keyword, __LOCATION__, &
1862 : name="Q_MAX", &
1863 : variants=["Q_MAXIMUM"], &
1864 : description="Maximum Q value calculated for the spectrum", &
1865 : usage="Q_MAX {real}", &
1866 : repeats=.FALSE., &
1867 : n_var=1, &
1868 : type_of_var=real_t, &
1869 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1870 : unit_str="angstrom^-1"), &
1871 18608 : unit_str="angstrom^-1")
1872 9304 : CALL section_add_keyword(print_key, keyword)
1873 9304 : CALL keyword_release(keyword)
1874 9304 : CALL section_add_subsection(section, print_key)
1875 9304 : CALL section_release(print_key)
1876 :
1877 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1878 : description="Calculate and print the electric field gradients "// &
1879 : "at atomic positions", &
1880 : print_level=debug_print_level, &
1881 9304 : filename="__STD_OUT__")
1882 :
1883 : CALL keyword_create(keyword, __LOCATION__, &
1884 : name="INTERPOLATION", &
1885 : description="Use interpolation method from real space grid", &
1886 : usage="INTERPOLATION {logical}", &
1887 : repeats=.FALSE., &
1888 : n_var=1, &
1889 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1890 9304 : CALL section_add_keyword(print_key, keyword)
1891 9304 : CALL keyword_release(keyword)
1892 :
1893 : CALL keyword_create(keyword, __LOCATION__, &
1894 : name="GSPACE_SMOOTHING", &
1895 : description="Use a G-space smoothing function", &
1896 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1897 : repeats=.FALSE., &
1898 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1899 9304 : type_of_var=real_t)
1900 9304 : CALL section_add_keyword(print_key, keyword)
1901 9304 : CALL keyword_release(keyword)
1902 :
1903 : CALL keyword_create(keyword, __LOCATION__, &
1904 : name="DEBUG", &
1905 : description="Print additional debug output", &
1906 : usage="DEBUG {logical}", &
1907 : repeats=.FALSE., &
1908 : n_var=1, &
1909 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1910 9304 : CALL section_add_keyword(print_key, keyword)
1911 9304 : CALL keyword_release(keyword)
1912 :
1913 9304 : CALL create_gspace_interp_section(subsection)
1914 9304 : CALL section_add_subsection(print_key, subsection)
1915 9304 : CALL section_release(subsection)
1916 :
1917 9304 : CALL section_add_subsection(section, print_key)
1918 9304 : CALL section_release(print_key)
1919 :
1920 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1921 : description="Print the two quantities needed in the basis molopt generation:"// &
1922 : " total energy and condition number of the overlap matrix (S matrix)", &
1923 : print_level=debug_print_level, &
1924 9304 : filename="__STD_OUT__")
1925 9304 : CALL section_add_subsection(section, print_key)
1926 9304 : CALL section_release(print_key)
1927 :
1928 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1929 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1930 : " at atomic positions", &
1931 : print_level=debug_print_level, &
1932 9304 : filename="__STD_OUT__")
1933 :
1934 : CALL keyword_create(keyword, __LOCATION__, &
1935 : name="INTERACTION_RADIUS", &
1936 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1937 : usage="INTERACTION_RADIUS radius {real}", &
1938 : repeats=.FALSE., &
1939 : n_var=1, default_r_val=10._dp, &
1940 9304 : type_of_var=real_t)
1941 9304 : CALL section_add_keyword(print_key, keyword)
1942 9304 : CALL keyword_release(keyword)
1943 :
1944 9304 : CALL section_add_subsection(section, print_key)
1945 9304 : CALL section_release(print_key)
1946 :
1947 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1948 : description="Optimize the exponents of the LRI basis set", &
1949 : print_level=low_print_level, &
1950 9304 : filename="OPTIMIZED_LRI_BASIS")
1951 9304 : CALL section_add_subsection(section, print_key)
1952 9304 : CALL section_release(print_key)
1953 :
1954 : CALL cp_print_key_section_create( &
1955 : print_key, __LOCATION__, name="PLUS_U", &
1956 : description="Controls the printing for the DFT+U methods", &
1957 : print_level=high_print_level, &
1958 : filename="__STD_OUT__", &
1959 : each_iter_names=s2a("QS_SCF"), &
1960 : each_iter_values=[0], &
1961 27912 : citations=[Dudarev1997, Dudarev1998])
1962 9304 : CALL section_add_subsection(section, print_key)
1963 9304 : CALL section_release(print_key)
1964 :
1965 : CALL cp_print_key_section_create( &
1966 : print_key, __LOCATION__, name="CHARGEMOL", &
1967 : description="Write .wfx input file for Chargemol", &
1968 : print_level=debug_print_level + 1, &
1969 : filename="CHARGEMOL", &
1970 9304 : add_last=add_last_numeric)
1971 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1972 : description="Specifies the maximum number of backup copies.", &
1973 : usage="BACKUP_COPIES {int}", &
1974 9304 : default_i_val=1)
1975 9304 : CALL section_add_keyword(print_key, keyword)
1976 9304 : CALL keyword_release(keyword)
1977 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1978 : description="Write information about cell periodicity.", &
1979 : usage="PERIODIC {LOGICAL}", &
1980 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1981 9304 : CALL section_add_keyword(print_key, keyword)
1982 9304 : CALL keyword_release(keyword)
1983 9304 : CALL section_add_subsection(section, print_key)
1984 9304 : CALL section_release(print_key)
1985 :
1986 : CALL cp_print_key_section_create( &
1987 : print_key, __LOCATION__, name="SCCS", &
1988 : description="Controls the printing for the SCCS models", &
1989 : print_level=high_print_level, &
1990 : filename="__STD_OUT__", &
1991 : each_iter_names=s2a("QS_SCF"), &
1992 : each_iter_values=[0], &
1993 37216 : citations=[Fattebert2002, Andreussi2012, Yin2017])
1994 :
1995 9304 : NULLIFY (sub_print_key)
1996 :
1997 : CALL cp_print_key_section_create( &
1998 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1999 : description="Controls the printing of the cube files with "// &
2000 : "the norm of the density gradient |∇ρ| "// &
2001 : "used by the SCCS model.", &
2002 : print_level=debug_print_level, &
2003 : filename="", &
2004 : each_iter_names=s2a("QS_SCF"), &
2005 9304 : each_iter_values=[0])
2006 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2007 : description="The stride (X,Y,Z) used to write the cube file "// &
2008 : "(larger values result in smaller cube files). You can provide 3 "// &
2009 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2010 : n_var=-1, &
2011 : default_i_vals=[2, 2, 2], &
2012 : type_of_var=integer_t, &
2013 9304 : repeats=.FALSE.)
2014 9304 : CALL section_add_keyword(sub_print_key, keyword)
2015 9304 : CALL keyword_release(keyword)
2016 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2017 : description="Append the cube files when they already exist", &
2018 : default_l_val=.FALSE., &
2019 : lone_keyword_l_val=.TRUE., &
2020 9304 : repeats=.FALSE.)
2021 9304 : CALL section_add_keyword(sub_print_key, keyword)
2022 9304 : CALL keyword_release(keyword)
2023 9304 : CALL section_add_subsection(print_key, sub_print_key)
2024 9304 : CALL section_release(sub_print_key)
2025 :
2026 : CALL cp_print_key_section_create( &
2027 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
2028 : description="Controls the printing of the cube files with "// &
2029 : "the dielectric function used by the SCCS model. "// &
2030 : "This function determines the cavity formed by a solute in "// &
2031 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
2032 : print_level=debug_print_level, &
2033 : filename="", &
2034 : each_iter_names=s2a("QS_SCF"), &
2035 : each_iter_values=[0], &
2036 37216 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2037 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2038 : description="The stride (X,Y,Z) used to write the cube file "// &
2039 : "(larger values result in smaller cube files). You can provide 3 "// &
2040 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2041 : n_var=-1, &
2042 : default_i_vals=[2, 2, 2], &
2043 : type_of_var=integer_t, &
2044 9304 : repeats=.FALSE.)
2045 9304 : CALL section_add_keyword(sub_print_key, keyword)
2046 9304 : CALL keyword_release(keyword)
2047 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2048 : description="Append the cube files when they already exist", &
2049 : default_l_val=.FALSE., &
2050 : lone_keyword_l_val=.TRUE., &
2051 9304 : repeats=.FALSE.)
2052 9304 : CALL section_add_keyword(sub_print_key, keyword)
2053 9304 : CALL keyword_release(keyword)
2054 9304 : CALL section_add_subsection(print_key, sub_print_key)
2055 9304 : CALL section_release(sub_print_key)
2056 :
2057 : CALL cp_print_key_section_create( &
2058 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
2059 : description="Controls the printing of the cube files with the "// &
2060 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
2061 : print_level=debug_print_level, &
2062 : filename="", &
2063 : each_iter_names=s2a("QS_SCF"), &
2064 : each_iter_values=[0], &
2065 37216 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2066 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2067 : description="The stride (X,Y,Z) used to write the cube file "// &
2068 : "(larger values result in smaller cube files). You can provide 3 "// &
2069 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2070 : n_var=-1, &
2071 : default_i_vals=[2, 2, 2], &
2072 : type_of_var=integer_t, &
2073 9304 : repeats=.FALSE.)
2074 9304 : CALL section_add_keyword(sub_print_key, keyword)
2075 9304 : CALL keyword_release(keyword)
2076 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2077 : description="Append the cube files when they already exist", &
2078 : default_l_val=.FALSE., &
2079 : lone_keyword_l_val=.TRUE., &
2080 9304 : repeats=.FALSE.)
2081 9304 : CALL section_add_keyword(sub_print_key, keyword)
2082 9304 : CALL keyword_release(keyword)
2083 9304 : CALL section_add_subsection(print_key, sub_print_key)
2084 9304 : CALL section_release(sub_print_key)
2085 :
2086 : CALL cp_print_key_section_create( &
2087 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2088 : description="Controls the printing of the cube files with the "// &
2089 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2090 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2091 : print_level=debug_print_level, &
2092 : filename="", &
2093 : each_iter_names=s2a("QS_SCF"), &
2094 : each_iter_values=[0], &
2095 37216 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2096 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2097 : description="The stride (X,Y,Z) used to write the cube file "// &
2098 : "(larger values result in smaller cube files). You can provide 3 "// &
2099 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2100 : n_var=-1, &
2101 : default_i_vals=[2, 2, 2], &
2102 : type_of_var=integer_t, &
2103 9304 : repeats=.FALSE.)
2104 9304 : CALL section_add_keyword(sub_print_key, keyword)
2105 9304 : CALL keyword_release(keyword)
2106 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2107 : description="Append the cube files when they already exist", &
2108 : default_l_val=.FALSE., &
2109 : lone_keyword_l_val=.TRUE., &
2110 9304 : repeats=.FALSE.)
2111 9304 : CALL section_add_keyword(sub_print_key, keyword)
2112 9304 : CALL keyword_release(keyword)
2113 9304 : CALL section_add_subsection(print_key, sub_print_key)
2114 9304 : CALL section_release(sub_print_key)
2115 :
2116 : CALL cp_print_key_section_create( &
2117 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2118 : description="Controls the printing of the cube files with the "// &
2119 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2120 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2121 : print_level=debug_print_level, &
2122 : filename="", &
2123 : each_iter_names=s2a("QS_SCF"), &
2124 : each_iter_values=[0], &
2125 37216 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2126 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2127 : description="The stride (X,Y,Z) used to write the cube file "// &
2128 : "(larger values result in smaller cube files). You can provide 3 "// &
2129 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2130 : n_var=-1, &
2131 : default_i_vals=[2, 2, 2], &
2132 : type_of_var=integer_t, &
2133 9304 : repeats=.FALSE.)
2134 9304 : CALL section_add_keyword(sub_print_key, keyword)
2135 9304 : CALL keyword_release(keyword)
2136 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2137 : description="Append the cube files when they already exist", &
2138 : default_l_val=.FALSE., &
2139 : lone_keyword_l_val=.TRUE., &
2140 9304 : repeats=.FALSE.)
2141 9304 : CALL section_add_keyword(sub_print_key, keyword)
2142 9304 : CALL keyword_release(keyword)
2143 9304 : CALL section_add_subsection(print_key, sub_print_key)
2144 9304 : CALL section_release(sub_print_key)
2145 :
2146 9304 : CALL section_add_subsection(section, print_key)
2147 9304 : CALL section_release(print_key)
2148 :
2149 9304 : END SUBROUTINE create_print_dft_section
2150 :
2151 : ! **************************************************************************************************
2152 : !> \brief ...
2153 : !> \param section ...
2154 : !> \author JGH
2155 : ! **************************************************************************************************
2156 9304 : SUBROUTINE create_bandstructure_section(section)
2157 : TYPE(section_type), POINTER :: section
2158 :
2159 : TYPE(keyword_type), POINTER :: keyword
2160 : TYPE(section_type), POINTER :: subsection
2161 :
2162 9304 : CPASSERT(.NOT. ASSOCIATED(section))
2163 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2164 : description="Specifies the k-points used in band structure calculation.", &
2165 9304 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2166 :
2167 9304 : NULLIFY (keyword)
2168 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2169 : description="File name used for band structure", &
2170 : usage="FILE_NAME <filename>", default_c_val="", &
2171 9304 : type_of_var=char_t, n_var=1)
2172 9304 : CALL section_add_keyword(section, keyword)
2173 9304 : CALL keyword_release(keyword)
2174 :
2175 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2176 : variants=["ADDED_BANDS"], &
2177 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2178 18608 : default_i_val=0)
2179 9304 : CALL section_add_keyword(section, keyword)
2180 9304 : CALL keyword_release(keyword)
2181 :
2182 9304 : NULLIFY (subsection)
2183 9304 : CALL create_kpoint_set_section(subsection)
2184 9304 : CALL section_add_subsection(section, subsection)
2185 9304 : CALL section_release(subsection)
2186 :
2187 9304 : END SUBROUTINE create_bandstructure_section
2188 :
2189 : ! **************************************************************************************************
2190 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2191 : !> \param print_key ...
2192 : ! **************************************************************************************************
2193 9304 : SUBROUTINE create_mo_cubes_section(print_key)
2194 : TYPE(section_type), POINTER :: print_key
2195 :
2196 : TYPE(keyword_type), POINTER :: keyword
2197 :
2198 9304 : NULLIFY (keyword)
2199 :
2200 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2201 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2202 : " It can be used during a Real Time calculation to print the MOs."// &
2203 : " In this case, the density corresponding to the time dependent MO is printed"// &
2204 : " instead of the wave-function.", &
2205 9304 : print_level=high_print_level, filename="")
2206 :
2207 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2208 : description="The stride (X,Y,Z) used to write the cube file "// &
2209 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2210 : " 1 number valid for all components.", &
2211 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2212 9304 : CALL section_add_keyword(print_key, keyword)
2213 9304 : CALL keyword_release(keyword)
2214 :
2215 : CALL keyword_create(keyword, __LOCATION__, name="max_file_size_mb", &
2216 : description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
2217 9304 : usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
2218 9304 : CALL section_add_keyword(print_key, keyword)
2219 9304 : CALL keyword_release(keyword)
2220 :
2221 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2222 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2223 : " Can also be useful in combination with STM calculations", &
2224 9304 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2225 9304 : CALL section_add_keyword(print_key, keyword)
2226 9304 : CALL keyword_release(keyword)
2227 :
2228 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2229 : description="If the printkey is activated controls the number of lumos"// &
2230 : " that are printed and dumped as a cube (-1=all)", &
2231 9304 : default_i_val=0)
2232 9304 : CALL section_add_keyword(print_key, keyword)
2233 9304 : CALL keyword_release(keyword)
2234 :
2235 : CALL keyword_create( &
2236 : keyword, __LOCATION__, name="nhomo", &
2237 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2238 : " eigenvalues are always all dumped", &
2239 9304 : default_i_val=1)
2240 9304 : CALL section_add_keyword(print_key, keyword)
2241 9304 : CALL keyword_release(keyword)
2242 :
2243 : CALL keyword_create( &
2244 : keyword, __LOCATION__, name="homo_list", &
2245 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2246 : " eigenvalues are always all dumped. It overrides nhomo.", &
2247 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2248 9304 : n_var=-1, repeats=.TRUE.)
2249 9304 : CALL section_add_keyword(print_key, keyword)
2250 9304 : CALL keyword_release(keyword)
2251 :
2252 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2253 : description="append the cube files when they already exist", &
2254 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2255 9304 : CALL section_add_keyword(print_key, keyword)
2256 9304 : CALL keyword_release(keyword)
2257 :
2258 9304 : END SUBROUTINE create_mo_cubes_section
2259 :
2260 : ! **************************************************************************************************
2261 : !> \brief ...
2262 : !> \param print_key ...
2263 : ! **************************************************************************************************
2264 9304 : SUBROUTINE create_dos_section(print_key)
2265 :
2266 : TYPE(section_type), POINTER :: print_key
2267 :
2268 : TYPE(keyword_type), POINTER :: keyword
2269 :
2270 9304 : NULLIFY (keyword)
2271 :
2272 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2273 : description="Print Density of States (DOS) (only available states from SCF)", &
2274 9304 : print_level=debug_print_level, common_iter_levels=1, filename="")
2275 :
2276 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2277 : description="Append the DOS obtained at different iterations to the output file. "// &
2278 : "By default the file is overwritten", &
2279 : usage="APPEND", default_l_val=.FALSE., &
2280 9304 : lone_keyword_l_val=.TRUE.)
2281 9304 : CALL section_add_keyword(print_key, keyword)
2282 9304 : CALL keyword_release(keyword)
2283 :
2284 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2285 : description="Histogramm energy spacing.", &
2286 9304 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2287 9304 : CALL section_add_keyword(print_key, keyword)
2288 9304 : CALL keyword_release(keyword)
2289 :
2290 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2291 : description="Specify the number of digits used to print density and occupation", &
2292 9304 : default_i_val=4)
2293 9304 : CALL section_add_keyword(print_key, keyword)
2294 9304 : CALL keyword_release(keyword)
2295 :
2296 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2297 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2298 : "Works only for a k-point calculation", &
2299 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2300 9304 : n_var=3, type_of_var=integer_t)
2301 9304 : CALL section_add_keyword(print_key, keyword)
2302 9304 : CALL keyword_release(keyword)
2303 :
2304 9304 : END SUBROUTINE create_dos_section
2305 :
2306 : ! **************************************************************************************************
2307 : !> \brief ...
2308 : !> \param print_key ...
2309 : ! **************************************************************************************************
2310 37200 : SUBROUTINE create_pdos_section(print_key)
2311 :
2312 : TYPE(section_type), POINTER :: print_key
2313 :
2314 : TYPE(keyword_type), POINTER :: keyword
2315 : TYPE(section_type), POINTER :: subsection
2316 :
2317 37200 : NULLIFY (subsection)
2318 37200 : NULLIFY (keyword)
2319 :
2320 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2321 : description="Print out the DOS projected per kind and angular momentum ", &
2322 37200 : print_level=debug_print_level, common_iter_levels=1, filename="")
2323 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2324 : description="Print out PDOS distinguishing all angular momentum components.", &
2325 : usage="COMPONENTS", default_l_val=.FALSE., &
2326 37200 : lone_keyword_l_val=.TRUE.)
2327 37200 : CALL section_add_keyword(print_key, keyword)
2328 37200 : CALL keyword_release(keyword)
2329 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2330 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2331 : "By default the file is overwritten", &
2332 : usage="APPEND", default_l_val=.FALSE., &
2333 37200 : lone_keyword_l_val=.TRUE.)
2334 37200 : CALL section_add_keyword(print_key, keyword)
2335 37200 : CALL keyword_release(keyword)
2336 : CALL keyword_create( &
2337 : keyword, __LOCATION__, name="NLUMO", &
2338 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2339 : "CAUTION: Setting this value to be higher than the "// &
2340 : "number of states present may cause a Cholesky error."//newline// &
2341 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2342 37200 : usage="NLUMO integer", default_i_val=0)
2343 37200 : CALL section_add_keyword(print_key, keyword)
2344 37200 : CALL keyword_release(keyword)
2345 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2346 : variants=["OUT_EACH_MO"], &
2347 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2348 74400 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2349 37200 : CALL section_add_keyword(print_key, keyword)
2350 37200 : CALL keyword_release(keyword)
2351 :
2352 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2353 : description="Controls the printing of local PDOS, projected on subsets"// &
2354 : " of atoms given through lists", &
2355 37200 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2356 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2357 : description="Print out PDOS distinguishing all angular momentum components.", &
2358 : usage="COMPONENTS", default_l_val=.FALSE., &
2359 37200 : lone_keyword_l_val=.TRUE.)
2360 37200 : CALL section_add_keyword(subsection, keyword)
2361 37200 : CALL keyword_release(keyword)
2362 :
2363 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2364 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2365 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2366 37200 : n_var=-1, repeats=.TRUE.)
2367 37200 : CALL section_add_keyword(subsection, keyword)
2368 37200 : CALL keyword_release(keyword)
2369 :
2370 37200 : CALL section_add_subsection(print_key, subsection)
2371 37200 : CALL section_release(subsection)
2372 :
2373 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2374 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2375 : " the volume is defined in terms of position with respect to atoms in the lists", &
2376 37200 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2377 :
2378 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2379 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2380 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2381 37200 : n_var=-1, repeats=.TRUE.)
2382 37200 : CALL section_add_keyword(subsection, keyword)
2383 37200 : CALL keyword_release(keyword)
2384 :
2385 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2386 : description="range of positions in Cartesian direction x: all grid points within "// &
2387 : "this range from at least one atom of the list are considered", &
2388 37200 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2389 37200 : CALL section_add_keyword(subsection, keyword)
2390 37200 : CALL keyword_release(keyword)
2391 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2392 : description="range of positions in Cartesian direction y: all grid points within "// &
2393 : "this range from at least one atom of the list are considered", &
2394 37200 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2395 37200 : CALL section_add_keyword(subsection, keyword)
2396 37200 : CALL keyword_release(keyword)
2397 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2398 : description="range of positions in Cartesian direction z: all grid points within "// &
2399 : "this range from at least one atom of the list are considered", &
2400 37200 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2401 37200 : CALL section_add_keyword(subsection, keyword)
2402 37200 : CALL keyword_release(keyword)
2403 :
2404 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2405 : description="Only project states with the energy values in the given interval. "// &
2406 : "Default is all states.", &
2407 37200 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2408 37200 : CALL section_add_keyword(subsection, keyword)
2409 37200 : CALL keyword_release(keyword)
2410 :
2411 37200 : CALL section_add_subsection(print_key, subsection)
2412 37200 : CALL section_release(subsection)
2413 :
2414 37200 : END SUBROUTINE create_pdos_section
2415 :
2416 : ! **************************************************************************************************
2417 : !> \brief ...
2418 : !> \param print_key ...
2419 : ! **************************************************************************************************
2420 9304 : SUBROUTINE create_wannier_section(print_key)
2421 :
2422 : TYPE(section_type), POINTER :: print_key
2423 :
2424 : TYPE(keyword_type), POINTER :: keyword
2425 :
2426 9304 : NULLIFY (keyword)
2427 :
2428 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2429 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2430 9304 : print_level=debug_print_level, common_iter_levels=1, filename="")
2431 :
2432 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2433 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2434 : usage="SEED_NAME filename", default_c_val="wannier90", &
2435 9304 : n_var=1, type_of_var=char_t)
2436 9304 : CALL section_add_keyword(print_key, keyword)
2437 9304 : CALL keyword_release(keyword)
2438 :
2439 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2440 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2441 9304 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2442 9304 : CALL section_add_keyword(print_key, keyword)
2443 9304 : CALL keyword_release(keyword)
2444 :
2445 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2446 : variants=["ADDED_BANDS"], &
2447 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2448 18608 : default_i_val=0)
2449 9304 : CALL section_add_keyword(print_key, keyword)
2450 9304 : CALL keyword_release(keyword)
2451 :
2452 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2453 : description="List of Bands excluded in the Wannier calculation.", &
2454 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2455 9304 : type_of_var=integer_t)
2456 9304 : CALL section_add_keyword(print_key, keyword)
2457 9304 : CALL keyword_release(keyword)
2458 :
2459 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2460 : description="Number of Wannier functions to be calculated. ", &
2461 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2462 9304 : repeats=.TRUE., type_of_var=integer_t)
2463 9304 : CALL section_add_keyword(print_key, keyword)
2464 9304 : CALL keyword_release(keyword)
2465 :
2466 9304 : END SUBROUTINE create_wannier_section
2467 :
2468 : ! **************************************************************************************************
2469 : !> \brief ...
2470 : !> \param print_key ...
2471 : ! **************************************************************************************************
2472 9304 : SUBROUTINE create_stm_section(print_key)
2473 : TYPE(section_type), POINTER :: print_key
2474 :
2475 : TYPE(keyword_type), POINTER :: keyword
2476 :
2477 9304 : NULLIFY (keyword)
2478 :
2479 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2480 : description="Controls the printing of cubes for the generation of STM images.", &
2481 9304 : print_level=debug_print_level, filename="")
2482 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2483 : description="The stride (X,Y,Z) used to write the cube file "// &
2484 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2485 : " 1 number valid for all components.", &
2486 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2487 9304 : CALL section_add_keyword(print_key, keyword)
2488 9304 : CALL keyword_release(keyword)
2489 :
2490 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2491 : description="If the printkey is activated controls the number of additional lumos"// &
2492 : " that are computed to be able to reproduce STM images obtained"// &
2493 : " from positive bias (imaging unoccupied states)", &
2494 9304 : default_i_val=0)
2495 9304 : CALL section_add_keyword(print_key, keyword)
2496 9304 : CALL keyword_release(keyword)
2497 :
2498 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2499 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2500 : "Orbital densities are summed according to the bias energy. "// &
2501 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2502 : "While positive values sum states in the range [EF,EF+bias[. "// &
2503 : "If positive biases are used, sufficiently many unoccupied stated "// &
2504 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2505 9304 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2506 9304 : CALL section_add_keyword(print_key, keyword)
2507 9304 : CALL keyword_release(keyword)
2508 :
2509 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2510 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2511 : repeats=.TRUE., &
2512 : default_i_val=orb_s, &
2513 : usage="TH_TORB s dz2", &
2514 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2515 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2516 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2517 9304 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2518 9304 : CALL section_add_keyword(print_key, keyword)
2519 9304 : CALL keyword_release(keyword)
2520 :
2521 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2522 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2523 : " with STS experiments, where specific energy ranges are addressed, here"// &
2524 : " one can set a different reference energy."// &
2525 : " The energy range is anyway controlled by the BIAS", &
2526 9304 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2527 9304 : CALL section_add_keyword(print_key, keyword)
2528 9304 : CALL keyword_release(keyword)
2529 :
2530 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2531 : description="append the cube files when they already exist", &
2532 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2533 9304 : CALL section_add_keyword(print_key, keyword)
2534 9304 : CALL keyword_release(keyword)
2535 :
2536 9304 : END SUBROUTINE create_stm_section
2537 :
2538 : ! **************************************************************************************************
2539 : !> \brief ...
2540 : !> \param section ...
2541 : ! **************************************************************************************************
2542 9304 : SUBROUTINE create_wfn_mix_section(section)
2543 :
2544 : TYPE(section_type), POINTER :: section
2545 :
2546 : TYPE(keyword_type), POINTER :: keyword
2547 : TYPE(section_type), POINTER :: subsection
2548 :
2549 9304 : NULLIFY (subsection)
2550 9304 : NULLIFY (keyword)
2551 :
2552 9304 : CPASSERT(.NOT. ASSOCIATED(section))
2553 :
2554 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2555 : description="A section that allows manipulation of the MO coeffs, "// &
2556 : "e.g. for changing a ground state into an excited state. "// &
2557 : "Starting from a copy of the original MOs, changes can be made "// &
2558 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2559 : "This method is called after an SCF optimization or before an RTP run if "// &
2560 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2561 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2562 : "INITIAL_WFN=RESTART_WFN.", &
2563 9304 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2564 :
2565 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2566 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2567 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2568 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2569 : "keyword is not used.", &
2570 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2571 9304 : CALL section_add_keyword(section, keyword)
2572 9304 : CALL keyword_release(keyword)
2573 :
2574 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2575 : description="Update a result MO with with a linear combination of original MOs."// &
2576 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2577 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2578 9304 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2579 :
2580 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2581 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2582 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2583 9304 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2584 9304 : CALL section_add_keyword(subsection, keyword)
2585 9304 : CALL keyword_release(keyword)
2586 :
2587 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2588 : description="Specifies the MO according to "// &
2589 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2590 : "of MARK_STATES in MOLECULAR_STATES", &
2591 9304 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2592 9304 : CALL section_add_keyword(subsection, keyword)
2593 9304 : CALL keyword_release(keyword)
2594 :
2595 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2596 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2597 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2598 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2599 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2600 9304 : CALL section_add_keyword(subsection, keyword)
2601 9304 : CALL keyword_release(keyword)
2602 :
2603 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2604 : description="Spin of the MO (y) to be modified.", &
2605 : enum_c_vals=s2a("Alpha", "Beta"), &
2606 : enum_i_vals=[1, 2], & ! direct index in array
2607 : default_i_val=1, &
2608 9304 : enum_desc=s2a("Majority spin", "Minority spin"))
2609 9304 : CALL section_add_keyword(subsection, keyword)
2610 9304 : CALL keyword_release(keyword)
2611 :
2612 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2613 : description="Scaling factor of the result variable (a).", &
2614 9304 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2615 9304 : CALL section_add_keyword(subsection, keyword)
2616 9304 : CALL keyword_release(keyword)
2617 :
2618 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2619 : description="Index of the original MO (x). "// &
2620 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2621 : "the highest MO and to 3 for the highest MO-2. "// &
2622 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2623 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2624 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2625 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2626 : "Do not set to zero or negative values.", &
2627 9304 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2628 9304 : CALL section_add_keyword(subsection, keyword)
2629 9304 : CALL keyword_release(keyword)
2630 :
2631 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2632 : description="Specifies the MO according to "// &
2633 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2634 : "of MARK_STATES in MOLECULAR_STATES", &
2635 9304 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2636 9304 : CALL section_add_keyword(subsection, keyword)
2637 9304 : CALL keyword_release(keyword)
2638 :
2639 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2640 : description="Spin of the MO (x) to be modified.", &
2641 : enum_c_vals=s2a("Alpha", "Beta"), &
2642 : enum_i_vals=[1, 2], & ! direct index in array
2643 : default_i_val=1, &
2644 9304 : enum_desc=s2a("Majority spin", "Minority spin"))
2645 9304 : CALL section_add_keyword(subsection, keyword)
2646 9304 : CALL keyword_release(keyword)
2647 :
2648 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2649 : description="Scaling factor of the original variable (b).", &
2650 9304 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2651 9304 : CALL section_add_keyword(subsection, keyword)
2652 9304 : CALL keyword_release(keyword)
2653 :
2654 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2655 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2656 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2657 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2658 : usage="ORIG_TYPE OCCUPIED", &
2659 : default_i_val=wfn_mix_orig_occ, &
2660 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2661 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2662 : "The original MO is taken from the result of additional MOs calculated a "// &
2663 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2664 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2665 : "ORIG_EXT_FILE_NAME to define its name."), &
2666 9304 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2667 9304 : CALL section_add_keyword(subsection, keyword)
2668 9304 : CALL keyword_release(keyword)
2669 :
2670 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2671 : description="Name of the wavefunction file to read the original MO from. "// &
2672 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2673 : "If no file is specified, the run will crash. "// &
2674 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2675 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2676 : "from the SCF cycle.", &
2677 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2678 9304 : default_lc_val="EMPTY")
2679 9304 : CALL section_add_keyword(subsection, keyword)
2680 9304 : CALL keyword_release(keyword)
2681 :
2682 9304 : CALL section_add_subsection(section, subsection)
2683 9304 : CALL section_release(subsection)
2684 :
2685 9304 : END SUBROUTINE create_wfn_mix_section
2686 :
2687 : ! **************************************************************************************************
2688 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2689 : !> \param section the section to be created
2690 : !> \par History
2691 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2692 : !> \author Mohammad Hossein Bani-Hashemian
2693 : ! **************************************************************************************************
2694 9304 : SUBROUTINE create_implicit_psolver_section(section)
2695 : TYPE(section_type), POINTER :: section
2696 :
2697 : TYPE(keyword_type), POINTER :: keyword
2698 : TYPE(section_type), POINTER :: print_key
2699 :
2700 9304 : CPASSERT(.NOT. ASSOCIATED(section))
2701 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2702 : description="Controls printing of cube files for data from the implicit "// &
2703 : "(generalized) Poisson solver.", &
2704 : citations=[BaniHashemian2016], &
2705 18608 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2706 :
2707 9304 : NULLIFY (keyword, print_key)
2708 :
2709 : ! dielectric constant function
2710 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2711 : description="Controls the printing of a cube file with dielectric constant from "// &
2712 : "the implicit (generalized) Poisson solver.", &
2713 9304 : print_level=high_print_level, filename="")
2714 :
2715 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2716 : description="The stride (X,Y,Z) used to write the cube file "// &
2717 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2718 : " 1 number valid for all components.", &
2719 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2720 9304 : CALL section_add_keyword(print_key, keyword)
2721 9304 : CALL keyword_release(keyword)
2722 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2723 : description="append the cube files when they already exist", &
2724 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2725 9304 : CALL section_add_keyword(print_key, keyword)
2726 9304 : CALL keyword_release(keyword)
2727 :
2728 9304 : CALL section_add_subsection(section, print_key)
2729 9304 : CALL section_release(print_key)
2730 :
2731 : ! dirichlet type constraints
2732 : CALL cp_print_key_section_create( &
2733 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2734 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2735 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2736 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2737 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2738 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2739 : " switched off.", &
2740 9304 : print_level=high_print_level, filename="")
2741 :
2742 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2743 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2744 : "generates cube files as many as the total number of tiles.", &
2745 : usage="TILE_CUBES <logical>", &
2746 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2747 9304 : CALL section_add_keyword(print_key, keyword)
2748 9304 : CALL keyword_release(keyword)
2749 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2750 : description="The stride (X,Y,Z) used to write the cube file "// &
2751 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2752 : " 1 number valid for all components.", &
2753 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2754 9304 : CALL section_add_keyword(print_key, keyword)
2755 9304 : CALL keyword_release(keyword)
2756 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2757 : description="append the cube files when they already exist", &
2758 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2759 9304 : CALL section_add_keyword(print_key, keyword)
2760 9304 : CALL keyword_release(keyword)
2761 :
2762 9304 : CALL section_add_subsection(section, print_key)
2763 9304 : CALL section_release(print_key)
2764 :
2765 : ! charge introduced by Lagrange multipliers
2766 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2767 : description="Controls the printing of cube files with penalty charges induced to "// &
2768 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2769 9304 : print_level=high_print_level, filename="")
2770 :
2771 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2772 : description="The stride (X,Y,Z) used to write the cube file "// &
2773 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2774 : " 1 number valid for all components.", &
2775 9304 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2776 9304 : CALL section_add_keyword(print_key, keyword)
2777 9304 : CALL keyword_release(keyword)
2778 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2779 : description="append the cube files when they already exist", &
2780 9304 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2781 9304 : CALL section_add_keyword(print_key, keyword)
2782 9304 : CALL keyword_release(keyword)
2783 :
2784 9304 : CALL section_add_subsection(section, print_key)
2785 9304 : CALL section_release(print_key)
2786 :
2787 9304 : END SUBROUTINE create_implicit_psolver_section
2788 :
2789 : ! **************************************************************************************************
2790 : !> \brief creates the interpolation section for the periodic QM/MM
2791 : !> \param section ...
2792 : !> \author tlaino
2793 : ! **************************************************************************************************
2794 9304 : SUBROUTINE create_gspace_interp_section(section)
2795 : TYPE(section_type), POINTER :: section
2796 :
2797 : TYPE(keyword_type), POINTER :: keyword
2798 : TYPE(section_type), POINTER :: print_key
2799 :
2800 9304 : CPASSERT(.NOT. ASSOCIATED(section))
2801 : CALL section_create(section, __LOCATION__, name="interpolator", &
2802 : description="controls the interpolation for the G-space term", &
2803 9304 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2804 :
2805 9304 : NULLIFY (keyword, print_key)
2806 :
2807 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2808 : description="the approximate inverse to use to get the starting point"// &
2809 : " for the linear solver of the spline3 methods", &
2810 : usage="aint_precond copy", &
2811 : default_i_val=precond_spl3_aint, &
2812 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2813 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2814 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2815 9304 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2816 9304 : CALL section_add_keyword(section, keyword)
2817 9304 : CALL keyword_release(keyword)
2818 :
2819 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2820 : description="The preconditioner used"// &
2821 : " for the linear solver of the spline3 methods", &
2822 : usage="precond copy", &
2823 : default_i_val=precond_spl3_3, &
2824 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2825 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2826 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2827 9304 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2828 9304 : CALL section_add_keyword(section, keyword)
2829 9304 : CALL keyword_release(keyword)
2830 :
2831 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2832 : description="accuracy on the solution for spline3 the interpolators", &
2833 9304 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2834 9304 : CALL section_add_keyword(section, keyword)
2835 9304 : CALL keyword_release(keyword)
2836 :
2837 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2838 : description="accuracy on the residual for spline3 the interpolators", &
2839 9304 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2840 9304 : CALL section_add_keyword(section, keyword)
2841 9304 : CALL keyword_release(keyword)
2842 :
2843 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2844 : variants=['maxiter'], &
2845 : description="the maximum number of iterations", &
2846 18608 : usage="max_iter 200", default_i_val=100)
2847 9304 : CALL section_add_keyword(section, keyword)
2848 9304 : CALL keyword_release(keyword)
2849 :
2850 9304 : NULLIFY (print_key)
2851 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2852 : description="if convergence information about the linear solver"// &
2853 : " of the spline methods should be printed", &
2854 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2855 : each_iter_values=[10], filename="__STD_OUT__", &
2856 9304 : add_last=add_last_numeric)
2857 9304 : CALL section_add_subsection(section, print_key)
2858 9304 : CALL section_release(print_key)
2859 :
2860 9304 : END SUBROUTINE create_gspace_interp_section
2861 :
2862 : END MODULE input_cp2k_print_dft
|
