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 9300 : 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 9300 : CPASSERT(.NOT. ASSOCIATED(section))
189 : CALL section_create(section, __LOCATION__, name="PRINT", &
190 : description="Section of possible print options in DFT code.", &
191 9300 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
192 :
193 9300 : 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 9300 : print_level=silent_print_level, filename="__STD_OUT__")
198 9300 : CALL section_add_subsection(section, print_key)
199 9300 : 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 9300 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
204 9300 : CALL section_add_subsection(section, print_key)
205 9300 : 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 9300 : print_level=high_print_level, filename="__STD_OUT__")
210 9300 : CALL section_add_subsection(section, print_key)
211 9300 : 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 9300 : 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 9300 : default_i_val=6)
220 9300 : CALL section_add_keyword(print_key, keyword)
221 9300 : CALL keyword_release(keyword)
222 :
223 9300 : CALL section_add_subsection(section, print_key)
224 9300 : 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 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
236 9300 : CALL section_add_keyword(print_key, keyword)
237 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
246 9300 : CALL section_add_keyword(print_key, keyword)
247 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
256 9300 : CALL section_add_keyword(print_key, keyword)
257 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
265 9300 : CALL section_add_keyword(print_key, keyword)
266 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
275 9300 : CALL section_add_keyword(print_key, keyword)
276 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
284 9300 : CALL section_add_keyword(print_key, keyword)
285 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
293 9300 : CALL section_add_keyword(print_key, keyword)
294 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
303 9300 : CALL section_add_keyword(print_key, keyword)
304 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
313 9300 : CALL section_add_keyword(print_key, keyword)
314 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
322 9300 : CALL section_add_keyword(print_key, keyword)
323 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
331 9300 : CALL section_add_keyword(print_key, keyword)
332 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
339 9300 : CALL section_add_keyword(print_key, keyword)
340 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
348 9300 : CALL section_add_keyword(print_key, keyword)
349 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
357 9300 : CALL section_add_keyword(print_key, keyword)
358 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
366 9300 : CALL section_add_keyword(print_key, keyword)
367 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
375 9300 : CALL section_add_keyword(print_key, keyword)
376 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
384 9300 : CALL section_add_keyword(print_key, keyword)
385 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
393 9300 : CALL section_add_keyword(print_key, keyword)
394 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
402 9300 : CALL section_add_keyword(print_key, keyword)
403 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
411 9300 : CALL section_add_keyword(print_key, keyword)
412 9300 : CALL keyword_release(keyword)
413 :
414 9300 : CALL section_add_subsection(section, print_key)
415 9300 : 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 9300 : print_level=high_print_level, filename="__STD_OUT__")
421 9300 : CALL section_add_subsection(section, print_key)
422 9300 : 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 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
430 9300 : CALL section_add_keyword(print_key, keyword)
431 9300 : 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 9300 : default_i_val=6)
435 9300 : CALL section_add_keyword(print_key, keyword)
436 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
440 9300 : CALL section_add_keyword(print_key, keyword)
441 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 9300 : CALL section_add_keyword(print_key, keyword)
446 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 9300 : CALL section_add_keyword(print_key, keyword)
452 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
456 9300 : CALL section_add_keyword(print_key, keyword)
457 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
463 9300 : CALL section_add_keyword(print_key, keyword)
464 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
468 9300 : CALL section_add_keyword(print_key, keyword)
469 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 9300 : CALL section_add_keyword(print_key, keyword)
474 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 9300 : CALL section_add_keyword(print_key, keyword)
479 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
484 9300 : CALL section_add_keyword(print_key, keyword)
485 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
490 9300 : CALL section_add_keyword(print_key, keyword)
491 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
496 9300 : CALL section_add_keyword(print_key, keyword)
497 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 9300 : CALL section_add_keyword(print_key, keyword)
502 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
506 9300 : CALL section_add_keyword(print_key, keyword)
507 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
511 9300 : CALL section_add_keyword(print_key, keyword)
512 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
516 9300 : CALL section_add_keyword(print_key, keyword)
517 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
521 9300 : CALL section_add_keyword(print_key, keyword)
522 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
527 9300 : CALL section_add_keyword(print_key, keyword)
528 9300 : CALL keyword_release(keyword)
529 9300 : CALL section_add_subsection(section, print_key)
530 9300 : 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 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
544 9300 : CALL section_add_keyword(print_key, keyword)
545 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
550 9300 : CALL section_add_keyword(print_key, keyword)
551 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
556 9300 : CALL section_add_keyword(print_key, keyword)
557 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
562 9300 : CALL section_add_keyword(print_key, keyword)
563 9300 : 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 37200 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
572 9300 : CALL section_add_keyword(print_key, keyword)
573 9300 : 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 9300 : default_i_val=6)
577 9300 : CALL section_add_keyword(print_key, keyword)
578 9300 : 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 9300 : usage="MO_INDEX_RANGE 10 15")
590 9300 : CALL section_add_keyword(print_key, keyword)
591 9300 : CALL keyword_release(keyword)
592 9300 : CALL section_add_subsection(section, print_key)
593 9300 : 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 9300 : 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 9300 : default_i_val=3)
602 9300 : CALL section_add_keyword(print_key, keyword)
603 9300 : 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 9300 : enum_i_vals=[gto_cartesian, gto_spherical])
612 9300 : CALL section_add_keyword(print_key, keyword)
613 9300 : CALL keyword_release(keyword)
614 9300 : CALL section_add_subsection(section, print_key)
615 9300 : CALL section_release(print_key)
616 :
617 9300 : CALL create_mo_cubes_section(print_key)
618 9300 : CALL section_add_subsection(section, print_key)
619 9300 : CALL section_release(print_key)
620 :
621 9300 : CALL create_stm_section(print_key)
622 9300 : CALL section_add_subsection(section, print_key)
623 9300 : CALL section_release(print_key)
624 :
625 9300 : CALL create_wfn_mix_section(subsection)
626 9300 : CALL section_add_subsection(section, subsection)
627 9300 : CALL section_release(subsection)
628 :
629 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
630 : description="Write a TREXIO file to disk.", &
631 9300 : 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 9300 : type_of_var=char_t)
636 9300 : CALL section_add_keyword(subsection, keyword)
637 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
641 9300 : CALL section_add_keyword(subsection, keyword)
642 9300 : CALL keyword_release(keyword)
643 9300 : CALL section_add_subsection(section, subsection)
644 9300 : 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 9300 : 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 9300 : print_level=debug_print_level, filename="__STD_OUT__")
653 9300 : CALL section_add_subsection(subsection, print_key)
654 9300 : 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 9300 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
658 9300 : CALL section_add_subsection(subsection, print_key)
659 9300 : CALL section_release(print_key)
660 9300 : CALL section_add_subsection(section, subsection)
661 9300 : 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 9300 : print_level=medium_print_level, filename="__STD_OUT__")
666 9300 : CALL section_add_subsection(section, print_key)
667 9300 : 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 9300 : print_level=medium_print_level, filename="__STD_OUT__")
672 9300 : CALL section_add_subsection(section, print_key)
673 9300 : CALL section_release(print_key)
674 :
675 9300 : NULLIFY (subsection)
676 9300 : CALL create_bandstructure_section(subsection)
677 9300 : CALL section_add_subsection(section, subsection)
678 9300 : 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 9300 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
687 9300 : CALL section_add_keyword(print_key, keyword)
688 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
692 9300 : CALL section_add_keyword(print_key, keyword)
693 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
697 9300 : CALL section_add_keyword(print_key, keyword)
698 9300 : CALL keyword_release(keyword)
699 9300 : CALL section_add_subsection(section, print_key)
700 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
711 9300 : CALL section_add_keyword(print_key, keyword)
712 9300 : 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 9300 : default_i_val=e_dens_total_hard_approx)
736 9300 : CALL section_add_keyword(print_key, keyword)
737 9300 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
740 : description="append the cube files when they already exist", &
741 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
742 9300 : CALL section_add_keyword(print_key, keyword)
743 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
753 9300 : CALL section_add_keyword(print_key, keyword)
754 9300 : 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 9300 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
759 9300 : CALL section_add_keyword(print_key, keyword)
760 9300 : CALL keyword_release(keyword)
761 :
762 9300 : CALL section_add_subsection(section, print_key)
763 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
781 9300 : CALL section_add_keyword(print_key, keyword)
782 9300 : CALL keyword_release(keyword)
783 :
784 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
785 : description="append the cube files when they already exist", &
786 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
787 9300 : CALL section_add_keyword(print_key, keyword)
788 9300 : CALL keyword_release(keyword)
789 :
790 9300 : CALL section_add_subsection(section, print_key)
791 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
804 9300 : CALL section_add_keyword(print_key, keyword)
805 9300 : CALL keyword_release(keyword)
806 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
807 : description="append the cube files when they already exist", &
808 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
809 9300 : CALL section_add_keyword(print_key, keyword)
810 9300 : CALL keyword_release(keyword)
811 :
812 9300 : CALL section_add_subsection(section, print_key)
813 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
824 9300 : CALL section_add_keyword(print_key, keyword)
825 9300 : CALL keyword_release(keyword)
826 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
827 : description="append the cube files when they already exist", &
828 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
829 9300 : CALL section_add_keyword(print_key, keyword)
830 9300 : CALL keyword_release(keyword)
831 :
832 9300 : CALL section_add_subsection(section, print_key)
833 9300 : 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 18600 : 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 9300 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
847 9300 : CALL section_add_keyword(print_key, keyword)
848 9300 : 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 9300 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
854 9300 : CALL section_add_keyword(print_key, keyword)
855 9300 : 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 9300 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
861 9300 : CALL section_add_keyword(print_key, keyword)
862 9300 : 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 9300 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
868 9300 : CALL section_add_keyword(print_key, keyword)
869 9300 : 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 9300 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
875 9300 : CALL section_add_keyword(print_key, keyword)
876 9300 : 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 9300 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
884 9300 : CALL section_add_keyword(print_key, keyword)
885 9300 : 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 9300 : enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
895 9300 : CALL section_add_keyword(print_key, keyword)
896 9300 : CALL keyword_release(keyword)
897 :
898 9300 : CALL section_add_subsection(section, print_key)
899 9300 : CALL section_release(print_key)
900 :
901 : ! Voronoi Integration via LibVori
902 9300 : CALL create_print_voronoi_section(print_key)
903 9300 : CALL section_add_subsection(section, print_key)
904 9300 : CALL section_release(print_key)
905 :
906 : ! cube files for data generated by the implicit (generalized) Poisson solver
907 9300 : CALL create_implicit_psolver_section(subsection)
908 9300 : CALL section_add_subsection(section, subsection)
909 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
922 9300 : CALL section_add_keyword(print_key, keyword)
923 9300 : CALL keyword_release(keyword)
924 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
925 : description="append the cube files when they already exist", &
926 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
927 9300 : CALL section_add_keyword(print_key, keyword)
928 9300 : CALL keyword_release(keyword)
929 :
930 9300 : CALL section_add_subsection(section, print_key)
931 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
943 9300 : CALL section_add_keyword(print_key, keyword)
944 9300 : CALL keyword_release(keyword)
945 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
946 : description="append the cube files when they already exist", &
947 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
948 9300 : CALL section_add_keyword(print_key, keyword)
949 9300 : CALL keyword_release(keyword)
950 :
951 9300 : CALL section_add_subsection(section, print_key)
952 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
965 9300 : CALL section_add_keyword(print_key, keyword)
966 9300 : CALL keyword_release(keyword)
967 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
968 : description="append the cube files when they already exist", &
969 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
970 9300 : CALL section_add_keyword(print_key, keyword)
971 9300 : 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 9300 : default_r_val=1.0e-10_dp)
980 9300 : CALL section_add_keyword(print_key, keyword)
981 9300 : CALL keyword_release(keyword)
982 :
983 9300 : CALL section_add_subsection(section, print_key)
984 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
996 9300 : CALL section_add_keyword(print_key, keyword)
997 9300 : CALL keyword_release(keyword)
998 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
999 : description="append the cube files when they already exist", &
1000 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1001 9300 : CALL section_add_keyword(print_key, keyword)
1002 9300 : CALL keyword_release(keyword)
1003 :
1004 9300 : CALL section_add_subsection(section, print_key)
1005 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1017 9300 : CALL section_add_keyword(print_key, keyword)
1018 9300 : CALL keyword_release(keyword)
1019 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1020 : description="append the cube files when they already exist", &
1021 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1022 9300 : CALL section_add_keyword(print_key, keyword)
1023 9300 : CALL keyword_release(keyword)
1024 :
1025 9300 : CALL section_add_subsection(section, print_key)
1026 9300 : CALL section_release(print_key)
1027 :
1028 9300 : CALL create_dos_section(print_key)
1029 9300 : CALL section_add_subsection(section, print_key)
1030 9300 : CALL section_release(print_key)
1031 :
1032 9300 : CALL create_pdos_section(print_key)
1033 9300 : CALL section_add_subsection(section, print_key)
1034 9300 : CALL section_release(print_key)
1035 :
1036 9300 : CALL create_wannier_section(print_key)
1037 9300 : CALL section_add_subsection(section, print_key)
1038 9300 : CALL section_release(print_key)
1039 :
1040 : !Printing of Moments
1041 9300 : 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 9300 : default_i_val=1)
1051 9300 : CALL section_add_keyword(print_key, keyword)
1052 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1061 9300 : CALL section_add_keyword(print_key, keyword)
1062 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1072 9300 : CALL section_add_keyword(print_key, keyword)
1073 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1083 9300 : CALL section_add_keyword(print_key, keyword)
1084 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1093 9300 : CALL section_add_keyword(print_key, keyword)
1094 9300 : 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 9300 : default_i_val=use_mom_ref_zero)
1109 9300 : CALL section_add_keyword(print_key, keyword)
1110 9300 : 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 9300 : unit_str='bohr')
1119 9300 : CALL section_add_keyword(print_key, keyword)
1120 9300 : CALL keyword_release(keyword)
1121 9300 : CALL section_add_subsection(section, print_key)
1122 9300 : 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 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1139 9300 : CALL section_add_keyword(print_key, keyword)
1140 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1150 9300 : CALL section_add_keyword(print_key, keyword)
1151 9300 : CALL keyword_release(keyword)
1152 9300 : CALL section_add_subsection(section, print_key)
1153 9300 : 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 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1169 9300 : CALL section_add_keyword(print_key, keyword)
1170 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1180 9300 : CALL section_add_keyword(print_key, keyword)
1181 9300 : CALL keyword_release(keyword)
1182 9300 : CALL section_add_subsection(section, print_key)
1183 9300 : 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 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 9300 : CALL section_add_keyword(print_key, keyword)
1196 9300 : 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 9300 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1205 9300 : CALL section_add_keyword(print_key, keyword)
1206 9300 : 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 9300 : enum_i_vals=[ref_charge_atomic, ref_charge_mulliken])
1214 9300 : CALL section_add_keyword(print_key, keyword)
1215 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1221 9300 : CALL section_add_keyword(print_key, keyword)
1222 9300 : 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 9300 : type_of_var=real_t, n_var=-1)
1228 9300 : CALL section_add_keyword(print_key, keyword)
1229 9300 : CALL keyword_release(keyword)
1230 9300 : CALL section_add_subsection(section, print_key)
1231 9300 : 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 37200 : citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020])
1239 9300 : CALL section_add_subsection(section, print_key)
1240 9300 : 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 27900 : 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 9300 : default_r_val=1.e-8_dp, type_of_var=real_t)
1252 9300 : CALL section_add_keyword(print_key, keyword)
1253 9300 : 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 9300 : enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext])
1262 9300 : CALL section_add_keyword(print_key, keyword)
1263 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1268 9300 : CALL section_add_keyword(print_key, keyword)
1269 9300 : 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 9300 : default_r_val=1.e-4_dp, type_of_var=real_t)
1274 9300 : CALL section_add_keyword(print_key, keyword)
1275 9300 : 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 9300 : default_r_val=1.e-3_dp, type_of_var=real_t)
1280 9300 : CALL section_add_keyword(print_key, keyword)
1281 9300 : 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 9300 : default_i_val=0, type_of_var=integer_t)
1286 9300 : CALL section_add_keyword(print_key, keyword)
1287 9300 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1292 9300 : CALL section_add_keyword(print_key, keyword)
1293 9300 : 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 9300 : default_r_val=1.e-2_dp, type_of_var=real_t)
1298 9300 : CALL section_add_keyword(print_key, keyword)
1299 9300 : 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 9300 : default_r_val=1.e-5_dp, type_of_var=real_t)
1304 9300 : CALL section_add_keyword(print_key, keyword)
1305 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1310 9300 : CALL section_add_keyword(print_key, keyword)
1311 9300 : CALL keyword_release(keyword)
1312 9300 : CALL section_add_subsection(section, print_key)
1313 9300 : 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 18600 : 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 9300 : default_r_val=1.e-8_dp, type_of_var=real_t)
1325 9300 : CALL section_add_keyword(print_key, keyword)
1326 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1331 9300 : CALL section_add_keyword(print_key, keyword)
1332 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1337 9300 : CALL section_add_keyword(print_key, keyword)
1338 9300 : CALL keyword_release(keyword)
1339 :
1340 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1349 9300 : CALL section_add_keyword(sub_print_key, keyword)
1350 9300 : 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 9300 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1357 9300 : CALL section_add_keyword(sub_print_key, keyword)
1358 9300 : CALL keyword_release(keyword)
1359 9300 : CALL section_add_subsection(print_key, sub_print_key)
1360 9300 : CALL section_release(sub_print_key)
1361 :
1362 9300 : 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 9300 : 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 9300 : default_i_val=3)
1370 9300 : CALL section_add_keyword(sub_print_key, keyword)
1371 9300 : 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 9300 : enum_i_vals=[gto_cartesian, gto_spherical])
1380 9300 : CALL section_add_keyword(sub_print_key, keyword)
1381 9300 : CALL keyword_release(keyword)
1382 9300 : CALL section_add_subsection(print_key, sub_print_key)
1383 9300 : CALL section_release(sub_print_key)
1384 :
1385 9300 : CALL section_add_subsection(section, print_key)
1386 9300 : 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 18600 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1398 9300 : CALL section_add_keyword(print_key, keyword)
1399 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1404 9300 : CALL section_add_keyword(print_key, keyword)
1405 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1410 9300 : CALL section_add_keyword(print_key, keyword)
1411 9300 : 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 9300 : default_r_val=0.0_dp, type_of_var=real_t)
1417 9300 : CALL section_add_keyword(print_key, keyword)
1418 9300 : CALL keyword_release(keyword)
1419 :
1420 9300 : CALL section_add_subsection(section, print_key)
1421 9300 : 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 18600 : 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 9300 : default_r_val=0.0_dp, type_of_var=real_t)
1433 9300 : CALL section_add_keyword(print_key, keyword)
1434 9300 : 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 9300 : default_r_val=0.0_dp, type_of_var=real_t)
1439 9300 : CALL section_add_keyword(print_key, keyword)
1440 9300 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1445 9300 : CALL section_add_keyword(print_key, keyword)
1446 9300 : CALL keyword_release(keyword)
1447 : ! IAO_MOLDEN
1448 9300 : 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 9300 : 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 9300 : default_i_val=3)
1456 9300 : CALL section_add_keyword(sub_print_key, keyword)
1457 9300 : 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 9300 : enum_i_vals=[gto_cartesian, gto_spherical])
1466 9300 : CALL section_add_keyword(sub_print_key, keyword)
1467 9300 : CALL keyword_release(keyword)
1468 9300 : CALL section_add_subsection(print_key, sub_print_key)
1469 9300 : CALL section_release(sub_print_key)
1470 : ! IAO_CUBES
1471 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1482 9300 : CALL section_add_keyword(sub_print_key, keyword)
1483 9300 : CALL keyword_release(keyword)
1484 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1485 : description="append the cube files when they already exist", &
1486 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1487 9300 : CALL section_add_keyword(sub_print_key, keyword)
1488 9300 : 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 9300 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1493 9300 : CALL section_add_keyword(sub_print_key, keyword)
1494 9300 : CALL keyword_release(keyword)
1495 9300 : CALL section_add_subsection(print_key, sub_print_key)
1496 9300 : CALL section_release(sub_print_key)
1497 : ! One Center Expansion of IAO
1498 9300 : 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 9300 : 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 9300 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1506 9300 : CALL section_add_keyword(sub_print_key, keyword)
1507 9300 : 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 9300 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1512 9300 : CALL section_add_keyword(sub_print_key, keyword)
1513 9300 : CALL keyword_release(keyword)
1514 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1515 : description="Append the OCE basis files when it already exists", &
1516 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1517 9300 : CALL section_add_keyword(sub_print_key, keyword)
1518 9300 : CALL keyword_release(keyword)
1519 9300 : CALL section_add_subsection(print_key, sub_print_key)
1520 9300 : CALL section_release(sub_print_key)
1521 : ! Intrinsic Bond orbitals
1522 9300 : 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 9300 : 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 9300 : default_i_val=do_iaoloc_pm2)
1537 9300 : CALL section_add_keyword(sub_print_key, keyword)
1538 9300 : 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 9300 : default_i_val=do_iaoloc_enone)
1547 9300 : CALL section_add_keyword(sub_print_key, keyword)
1548 9300 : 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 9300 : default_r_val=0.0_dp, type_of_var=real_t)
1553 9300 : CALL section_add_keyword(sub_print_key, keyword)
1554 9300 : CALL keyword_release(keyword)
1555 :
1556 : ! CHARGE CENTER AND SPREAD
1557 9300 : 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 9300 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1567 9300 : CALL section_add_keyword(subsection, keyword)
1568 9300 : CALL keyword_release(keyword)
1569 9300 : CALL section_add_subsection(sub_print_key, subsection)
1570 9300 : CALL section_release(subsection)
1571 : ! IBO_MOLDEN
1572 9300 : 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 9300 : 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 9300 : default_i_val=3)
1580 9300 : CALL section_add_keyword(subsection, keyword)
1581 9300 : 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 9300 : enum_i_vals=[gto_cartesian, gto_spherical])
1590 9300 : CALL section_add_keyword(subsection, keyword)
1591 9300 : CALL keyword_release(keyword)
1592 9300 : CALL section_add_subsection(sub_print_key, subsection)
1593 9300 : CALL section_release(subsection)
1594 : ! IAO_CUBES
1595 9300 : 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 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1606 9300 : CALL section_add_keyword(subsection, keyword)
1607 9300 : CALL keyword_release(keyword)
1608 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1609 : description="append the cube files when they already exist", &
1610 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1611 9300 : CALL section_add_keyword(subsection, keyword)
1612 9300 : 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 9300 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1617 9300 : CALL section_add_keyword(subsection, keyword)
1618 9300 : CALL keyword_release(keyword)
1619 9300 : CALL section_add_subsection(sub_print_key, subsection)
1620 9300 : CALL section_release(subsection)
1621 9300 : CALL section_add_subsection(print_key, sub_print_key)
1622 9300 : CALL section_release(sub_print_key)
1623 :
1624 9300 : CALL section_add_subsection(section, print_key)
1625 9300 : 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 9300 : 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 9300 : default_i_val=100)
1644 9300 : CALL section_add_keyword(print_key, keyword)
1645 9300 : 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 9300 : default_r_val=1.0E-14_dp)
1650 9300 : CALL section_add_keyword(print_key, keyword)
1651 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1656 9300 : CALL section_add_keyword(print_key, keyword)
1657 9300 : 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 9300 : default_r_val=1.0_dp)
1663 9300 : CALL section_add_keyword(print_key, keyword)
1664 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1669 9300 : CALL section_add_keyword(print_key, keyword)
1670 9300 : 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 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1676 9300 : CALL section_add_keyword(print_key, keyword)
1677 9300 : CALL keyword_release(keyword)
1678 9300 : CALL section_add_subsection(section, print_key)
1679 9300 : 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 9300 : 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 9300 : default_r_val=0.0_dp)
1692 9300 : CALL section_add_keyword(print_key, keyword)
1693 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1700 9300 : CALL section_add_keyword(print_key, keyword)
1701 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1708 9300 : CALL section_add_keyword(print_key, keyword)
1709 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1716 9300 : CALL section_add_keyword(print_key, keyword)
1717 9300 : CALL keyword_release(keyword)
1718 9300 : CALL section_add_subsection(section, print_key)
1719 9300 : 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 9300 : 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 9300 : default_r_val=0.0_dp)
1732 9300 : CALL section_add_keyword(print_key, keyword)
1733 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1740 9300 : CALL section_add_keyword(print_key, keyword)
1741 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1748 9300 : CALL section_add_keyword(print_key, keyword)
1749 9300 : 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 9300 : lone_keyword_l_val=.TRUE.)
1756 9300 : CALL section_add_keyword(print_key, keyword)
1757 9300 : CALL keyword_release(keyword)
1758 9300 : CALL section_add_subsection(section, print_key)
1759 9300 : CALL section_release(print_key)
1760 :
1761 : ! interaction adjacency matrix
1762 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1763 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1764 : "interaction between atoms (according to overlapping basis functions). The "// &
1765 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1766 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1767 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1768 9300 : print_level=debug_print_level, filename="")
1769 9300 : CALL section_add_subsection(section, print_key)
1770 9300 : CALL section_release(print_key)
1771 :
1772 : ! Xray diffraction
1773 : CALL cp_print_key_section_create( &
1774 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1775 : description="Calculate and print the coherent X-ray "// &
1776 : "diffraction spectrum", &
1777 : print_level=debug_print_level, &
1778 : filename="", &
1779 27900 : citations=[Krack2000, Krack2002])
1780 : CALL keyword_create( &
1781 : keyword, __LOCATION__, &
1782 : name="Q_MAX", &
1783 : variants=["Q_MAXIMUM"], &
1784 : description="Maximum Q value calculated for the spectrum", &
1785 : usage="Q_MAX {real}", &
1786 : repeats=.FALSE., &
1787 : n_var=1, &
1788 : type_of_var=real_t, &
1789 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1790 : unit_str="angstrom^-1"), &
1791 18600 : unit_str="angstrom^-1")
1792 9300 : CALL section_add_keyword(print_key, keyword)
1793 9300 : CALL keyword_release(keyword)
1794 9300 : CALL section_add_subsection(section, print_key)
1795 9300 : CALL section_release(print_key)
1796 :
1797 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1798 : description="Calculate and print the electric field gradients "// &
1799 : "at atomic positions", &
1800 : print_level=debug_print_level, &
1801 9300 : filename="__STD_OUT__")
1802 :
1803 : CALL keyword_create(keyword, __LOCATION__, &
1804 : name="INTERPOLATION", &
1805 : description="Use interpolation method from real space grid", &
1806 : usage="INTERPOLATION {logical}", &
1807 : repeats=.FALSE., &
1808 : n_var=1, &
1809 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1810 9300 : CALL section_add_keyword(print_key, keyword)
1811 9300 : CALL keyword_release(keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, &
1814 : name="GSPACE_SMOOTHING", &
1815 : description="Use a G-space smoothing function", &
1816 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1817 : repeats=.FALSE., &
1818 : n_var=2, default_r_vals=[-1._dp, -1._dp], &
1819 9300 : type_of_var=real_t)
1820 9300 : CALL section_add_keyword(print_key, keyword)
1821 9300 : CALL keyword_release(keyword)
1822 :
1823 : CALL keyword_create(keyword, __LOCATION__, &
1824 : name="DEBUG", &
1825 : description="Print additional debug output", &
1826 : usage="DEBUG {logical}", &
1827 : repeats=.FALSE., &
1828 : n_var=1, &
1829 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1830 9300 : CALL section_add_keyword(print_key, keyword)
1831 9300 : CALL keyword_release(keyword)
1832 :
1833 9300 : CALL create_gspace_interp_section(subsection)
1834 9300 : CALL section_add_subsection(print_key, subsection)
1835 9300 : CALL section_release(subsection)
1836 :
1837 9300 : CALL section_add_subsection(section, print_key)
1838 9300 : CALL section_release(print_key)
1839 :
1840 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1841 : description="Print the two quantities needed in the basis molopt generation:"// &
1842 : " total energy and condition number of the overlap matrix (S matrix)", &
1843 : print_level=debug_print_level, &
1844 9300 : filename="__STD_OUT__")
1845 9300 : CALL section_add_subsection(section, print_key)
1846 9300 : CALL section_release(print_key)
1847 :
1848 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1849 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1850 : " at atomic positions", &
1851 : print_level=debug_print_level, &
1852 9300 : filename="__STD_OUT__")
1853 :
1854 : CALL keyword_create(keyword, __LOCATION__, &
1855 : name="INTERACTION_RADIUS", &
1856 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1857 : usage="INTERACTION_RADIUS radius {real}", &
1858 : repeats=.FALSE., &
1859 : n_var=1, default_r_val=10._dp, &
1860 9300 : type_of_var=real_t)
1861 9300 : CALL section_add_keyword(print_key, keyword)
1862 9300 : CALL keyword_release(keyword)
1863 :
1864 9300 : CALL section_add_subsection(section, print_key)
1865 9300 : CALL section_release(print_key)
1866 :
1867 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1868 : description="Optimize the exponents of the LRI basis set", &
1869 : print_level=low_print_level, &
1870 9300 : filename="OPTIMIZED_LRI_BASIS")
1871 9300 : CALL section_add_subsection(section, print_key)
1872 9300 : CALL section_release(print_key)
1873 :
1874 : CALL cp_print_key_section_create( &
1875 : print_key, __LOCATION__, name="PLUS_U", &
1876 : description="Controls the printing for the DFT+U methods", &
1877 : print_level=high_print_level, &
1878 : filename="__STD_OUT__", &
1879 : each_iter_names=s2a("QS_SCF"), &
1880 : each_iter_values=[0], &
1881 27900 : citations=[Dudarev1997, Dudarev1998])
1882 9300 : CALL section_add_subsection(section, print_key)
1883 9300 : CALL section_release(print_key)
1884 :
1885 : CALL cp_print_key_section_create( &
1886 : print_key, __LOCATION__, name="CHARGEMOL", &
1887 : description="Write .wfx input file for Chargemol", &
1888 : print_level=debug_print_level + 1, &
1889 : filename="CHARGEMOL", &
1890 9300 : add_last=add_last_numeric)
1891 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1892 : description="Specifies the maximum number of backup copies.", &
1893 : usage="BACKUP_COPIES {int}", &
1894 9300 : default_i_val=1)
1895 9300 : CALL section_add_keyword(print_key, keyword)
1896 9300 : CALL keyword_release(keyword)
1897 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1898 : description="Write information about cell periodicity.", &
1899 : usage="PERIODIC {LOGICAL}", &
1900 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1901 9300 : CALL section_add_keyword(print_key, keyword)
1902 9300 : CALL keyword_release(keyword)
1903 9300 : CALL section_add_subsection(section, print_key)
1904 9300 : CALL section_release(print_key)
1905 :
1906 : CALL cp_print_key_section_create( &
1907 : print_key, __LOCATION__, name="SCCS", &
1908 : description="Controls the printing for the SCCS models", &
1909 : print_level=high_print_level, &
1910 : filename="__STD_OUT__", &
1911 : each_iter_names=s2a("QS_SCF"), &
1912 : each_iter_values=[0], &
1913 37200 : citations=[Fattebert2002, Andreussi2012, Yin2017])
1914 :
1915 9300 : NULLIFY (sub_print_key)
1916 :
1917 : CALL cp_print_key_section_create( &
1918 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1919 : description="Controls the printing of the cube files with "// &
1920 : "the norm of the density gradient |∇ρ| "// &
1921 : "used by the SCCS model.", &
1922 : print_level=debug_print_level, &
1923 : filename="", &
1924 : each_iter_names=s2a("QS_SCF"), &
1925 9300 : each_iter_values=[0])
1926 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1927 : description="The stride (X,Y,Z) used to write the cube file "// &
1928 : "(larger values result in smaller cube files). You can provide 3 "// &
1929 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1930 : n_var=-1, &
1931 : default_i_vals=[2, 2, 2], &
1932 : type_of_var=integer_t, &
1933 9300 : repeats=.FALSE.)
1934 9300 : CALL section_add_keyword(sub_print_key, keyword)
1935 9300 : CALL keyword_release(keyword)
1936 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1937 : description="Append the cube files when they already exist", &
1938 : default_l_val=.FALSE., &
1939 : lone_keyword_l_val=.TRUE., &
1940 9300 : repeats=.FALSE.)
1941 9300 : CALL section_add_keyword(sub_print_key, keyword)
1942 9300 : CALL keyword_release(keyword)
1943 9300 : CALL section_add_subsection(print_key, sub_print_key)
1944 9300 : CALL section_release(sub_print_key)
1945 :
1946 : CALL cp_print_key_section_create( &
1947 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
1948 : description="Controls the printing of the cube files with "// &
1949 : "the dielectric function used by the SCCS model. "// &
1950 : "This function determines the cavity formed by a solute in "// &
1951 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
1952 : print_level=debug_print_level, &
1953 : filename="", &
1954 : each_iter_names=s2a("QS_SCF"), &
1955 : each_iter_values=[0], &
1956 37200 : citations=[Fattebert2002, Andreussi2012, Yin2017])
1957 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1958 : description="The stride (X,Y,Z) used to write the cube file "// &
1959 : "(larger values result in smaller cube files). You can provide 3 "// &
1960 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1961 : n_var=-1, &
1962 : default_i_vals=[2, 2, 2], &
1963 : type_of_var=integer_t, &
1964 9300 : repeats=.FALSE.)
1965 9300 : CALL section_add_keyword(sub_print_key, keyword)
1966 9300 : CALL keyword_release(keyword)
1967 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1968 : description="Append the cube files when they already exist", &
1969 : default_l_val=.FALSE., &
1970 : lone_keyword_l_val=.TRUE., &
1971 9300 : repeats=.FALSE.)
1972 9300 : CALL section_add_keyword(sub_print_key, keyword)
1973 9300 : CALL keyword_release(keyword)
1974 9300 : CALL section_add_subsection(print_key, sub_print_key)
1975 9300 : CALL section_release(sub_print_key)
1976 :
1977 : CALL cp_print_key_section_create( &
1978 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
1979 : description="Controls the printing of the cube files with the "// &
1980 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
1981 : print_level=debug_print_level, &
1982 : filename="", &
1983 : each_iter_names=s2a("QS_SCF"), &
1984 : each_iter_values=[0], &
1985 37200 : citations=[Fattebert2002, Andreussi2012, Yin2017])
1986 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1987 : description="The stride (X,Y,Z) used to write the cube file "// &
1988 : "(larger values result in smaller cube files). You can provide 3 "// &
1989 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1990 : n_var=-1, &
1991 : default_i_vals=[2, 2, 2], &
1992 : type_of_var=integer_t, &
1993 9300 : repeats=.FALSE.)
1994 9300 : CALL section_add_keyword(sub_print_key, keyword)
1995 9300 : CALL keyword_release(keyword)
1996 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1997 : description="Append the cube files when they already exist", &
1998 : default_l_val=.FALSE., &
1999 : lone_keyword_l_val=.TRUE., &
2000 9300 : repeats=.FALSE.)
2001 9300 : CALL section_add_keyword(sub_print_key, keyword)
2002 9300 : CALL keyword_release(keyword)
2003 9300 : CALL section_add_subsection(print_key, sub_print_key)
2004 9300 : CALL section_release(sub_print_key)
2005 :
2006 : CALL cp_print_key_section_create( &
2007 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
2008 : description="Controls the printing of the cube files with the "// &
2009 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2010 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2011 : print_level=debug_print_level, &
2012 : filename="", &
2013 : each_iter_names=s2a("QS_SCF"), &
2014 : each_iter_values=[0], &
2015 37200 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2016 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2017 : description="The stride (X,Y,Z) used to write the cube file "// &
2018 : "(larger values result in smaller cube files). You can provide 3 "// &
2019 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2020 : n_var=-1, &
2021 : default_i_vals=[2, 2, 2], &
2022 : type_of_var=integer_t, &
2023 9300 : repeats=.FALSE.)
2024 9300 : CALL section_add_keyword(sub_print_key, keyword)
2025 9300 : CALL keyword_release(keyword)
2026 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2027 : description="Append the cube files when they already exist", &
2028 : default_l_val=.FALSE., &
2029 : lone_keyword_l_val=.TRUE., &
2030 9300 : repeats=.FALSE.)
2031 9300 : CALL section_add_keyword(sub_print_key, keyword)
2032 9300 : CALL keyword_release(keyword)
2033 9300 : CALL section_add_subsection(print_key, sub_print_key)
2034 9300 : CALL section_release(sub_print_key)
2035 :
2036 : CALL cp_print_key_section_create( &
2037 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2038 : description="Controls the printing of the cube files with the "// &
2039 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2040 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2041 : print_level=debug_print_level, &
2042 : filename="", &
2043 : each_iter_names=s2a("QS_SCF"), &
2044 : each_iter_values=[0], &
2045 37200 : citations=[Fattebert2002, Andreussi2012, Yin2017])
2046 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2047 : description="The stride (X,Y,Z) used to write the cube file "// &
2048 : "(larger values result in smaller cube files). You can provide 3 "// &
2049 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2050 : n_var=-1, &
2051 : default_i_vals=[2, 2, 2], &
2052 : type_of_var=integer_t, &
2053 9300 : repeats=.FALSE.)
2054 9300 : CALL section_add_keyword(sub_print_key, keyword)
2055 9300 : CALL keyword_release(keyword)
2056 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2057 : description="Append the cube files when they already exist", &
2058 : default_l_val=.FALSE., &
2059 : lone_keyword_l_val=.TRUE., &
2060 9300 : repeats=.FALSE.)
2061 9300 : CALL section_add_keyword(sub_print_key, keyword)
2062 9300 : CALL keyword_release(keyword)
2063 9300 : CALL section_add_subsection(print_key, sub_print_key)
2064 9300 : CALL section_release(sub_print_key)
2065 :
2066 9300 : CALL section_add_subsection(section, print_key)
2067 9300 : CALL section_release(print_key)
2068 :
2069 9300 : END SUBROUTINE create_print_dft_section
2070 :
2071 : ! **************************************************************************************************
2072 : !> \brief ...
2073 : !> \param section ...
2074 : !> \author JGH
2075 : ! **************************************************************************************************
2076 9300 : SUBROUTINE create_bandstructure_section(section)
2077 : TYPE(section_type), POINTER :: section
2078 :
2079 : TYPE(keyword_type), POINTER :: keyword
2080 : TYPE(section_type), POINTER :: subsection
2081 :
2082 9300 : CPASSERT(.NOT. ASSOCIATED(section))
2083 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2084 : description="Specifies the k-points used in band structure calculation.", &
2085 9300 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2086 :
2087 9300 : NULLIFY (keyword)
2088 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2089 : description="File name used for band structure", &
2090 : usage="FILE_NAME <filename>", default_c_val="", &
2091 9300 : type_of_var=char_t, n_var=1)
2092 9300 : CALL section_add_keyword(section, keyword)
2093 9300 : CALL keyword_release(keyword)
2094 :
2095 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2096 : variants=["ADDED_BANDS"], &
2097 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2098 18600 : default_i_val=0)
2099 9300 : CALL section_add_keyword(section, keyword)
2100 9300 : CALL keyword_release(keyword)
2101 :
2102 9300 : NULLIFY (subsection)
2103 9300 : CALL create_kpoint_set_section(subsection)
2104 9300 : CALL section_add_subsection(section, subsection)
2105 9300 : CALL section_release(subsection)
2106 :
2107 9300 : END SUBROUTINE create_bandstructure_section
2108 :
2109 : ! **************************************************************************************************
2110 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2111 : !> \param print_key ...
2112 : ! **************************************************************************************************
2113 9300 : SUBROUTINE create_mo_cubes_section(print_key)
2114 : TYPE(section_type), POINTER :: print_key
2115 :
2116 : TYPE(keyword_type), POINTER :: keyword
2117 :
2118 9300 : NULLIFY (keyword)
2119 :
2120 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2121 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2122 : " It can be used during a Real Time calculation to print the MOs."// &
2123 : " In this case, the density corresponding to the time dependent MO is printed"// &
2124 : " instead of the wave-function.", &
2125 9300 : print_level=high_print_level, filename="")
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 numbers (for X,Y,Z) or"// &
2129 : " 1 number valid for all components.", &
2130 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2131 9300 : CALL section_add_keyword(print_key, keyword)
2132 9300 : CALL keyword_release(keyword)
2133 :
2134 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2135 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2136 : " Can also be useful in combination with STM calculations", &
2137 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2138 9300 : CALL section_add_keyword(print_key, keyword)
2139 9300 : CALL keyword_release(keyword)
2140 :
2141 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2142 : description="If the printkey is activated controls the number of lumos"// &
2143 : " that are printed and dumped as a cube (-1=all)", &
2144 9300 : default_i_val=0)
2145 9300 : CALL section_add_keyword(print_key, keyword)
2146 9300 : CALL keyword_release(keyword)
2147 : CALL keyword_create( &
2148 : keyword, __LOCATION__, name="nhomo", &
2149 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2150 : " eigenvalues are always all dumped", &
2151 9300 : default_i_val=1)
2152 9300 : CALL section_add_keyword(print_key, keyword)
2153 9300 : CALL keyword_release(keyword)
2154 :
2155 : CALL keyword_create( &
2156 : keyword, __LOCATION__, name="homo_list", &
2157 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2158 : " eigenvalues are always all dumped. It overrides nhomo.", &
2159 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2160 9300 : n_var=-1, repeats=.TRUE.)
2161 9300 : CALL section_add_keyword(print_key, keyword)
2162 9300 : CALL keyword_release(keyword)
2163 :
2164 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2165 : description="append the cube files when they already exist", &
2166 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2167 9300 : CALL section_add_keyword(print_key, keyword)
2168 9300 : CALL keyword_release(keyword)
2169 :
2170 9300 : END SUBROUTINE create_mo_cubes_section
2171 :
2172 : ! **************************************************************************************************
2173 : !> \brief ...
2174 : !> \param print_key ...
2175 : ! **************************************************************************************************
2176 9300 : SUBROUTINE create_dos_section(print_key)
2177 :
2178 : TYPE(section_type), POINTER :: print_key
2179 :
2180 : TYPE(keyword_type), POINTER :: keyword
2181 :
2182 9300 : NULLIFY (keyword)
2183 :
2184 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2185 : description="Print Density of States (DOS) (only available states from SCF)", &
2186 9300 : print_level=debug_print_level, common_iter_levels=1, filename="")
2187 :
2188 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2189 : description="Append the DOS obtained at different iterations to the output file. "// &
2190 : "By default the file is overwritten", &
2191 : usage="APPEND", default_l_val=.FALSE., &
2192 9300 : lone_keyword_l_val=.TRUE.)
2193 9300 : CALL section_add_keyword(print_key, keyword)
2194 9300 : CALL keyword_release(keyword)
2195 :
2196 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2197 : description="Histogramm energy spacing.", &
2198 9300 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2199 9300 : CALL section_add_keyword(print_key, keyword)
2200 9300 : CALL keyword_release(keyword)
2201 :
2202 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2203 : description="Specify the number of digits used to print density and occupation", &
2204 9300 : default_i_val=4)
2205 9300 : CALL section_add_keyword(print_key, keyword)
2206 9300 : CALL keyword_release(keyword)
2207 :
2208 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2209 : description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// &
2210 : "Works only for a k-point calculation", &
2211 : usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], &
2212 9300 : n_var=3, type_of_var=integer_t)
2213 9300 : CALL section_add_keyword(print_key, keyword)
2214 9300 : CALL keyword_release(keyword)
2215 :
2216 9300 : END SUBROUTINE create_dos_section
2217 :
2218 : ! **************************************************************************************************
2219 : !> \brief ...
2220 : !> \param print_key ...
2221 : ! **************************************************************************************************
2222 37184 : SUBROUTINE create_pdos_section(print_key)
2223 :
2224 : TYPE(section_type), POINTER :: print_key
2225 :
2226 : TYPE(keyword_type), POINTER :: keyword
2227 : TYPE(section_type), POINTER :: subsection
2228 :
2229 37184 : NULLIFY (subsection)
2230 37184 : NULLIFY (keyword)
2231 :
2232 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2233 : description="Print out the DOS projected per kind and angular momentum ", &
2234 37184 : print_level=debug_print_level, common_iter_levels=1, filename="")
2235 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2236 : description="Print out PDOS distinguishing all angular momentum components.", &
2237 : usage="COMPONENTS", default_l_val=.FALSE., &
2238 37184 : lone_keyword_l_val=.TRUE.)
2239 37184 : CALL section_add_keyword(print_key, keyword)
2240 37184 : CALL keyword_release(keyword)
2241 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2242 : description="Append the PDOS obtained at different iterations to the PDOS output file. "// &
2243 : "By default the file is overwritten", &
2244 : usage="APPEND", default_l_val=.FALSE., &
2245 37184 : lone_keyword_l_val=.TRUE.)
2246 37184 : CALL section_add_keyword(print_key, keyword)
2247 37184 : CALL keyword_release(keyword)
2248 : CALL keyword_create( &
2249 : keyword, __LOCATION__, name="NLUMO", &
2250 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2251 : "CAUTION: Setting this value to be higher than the "// &
2252 : "number of states present may cause a Cholesky error."//newline// &
2253 : "This keyword only applies to MO sets, not to XAS_TDP states.", &
2254 37184 : usage="NLUMO integer", default_i_val=0)
2255 37184 : CALL section_add_keyword(print_key, keyword)
2256 37184 : CALL keyword_release(keyword)
2257 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", &
2258 : variants=["OUT_EACH_MO"], &
2259 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2260 74368 : usage="OUT_EACH_STATE integer", default_i_val=-1)
2261 37184 : CALL section_add_keyword(print_key, keyword)
2262 37184 : CALL keyword_release(keyword)
2263 :
2264 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2265 : description="Controls the printing of local PDOS, projected on subsets"// &
2266 : " of atoms given through lists", &
2267 37184 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2268 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2269 : description="Print out PDOS distinguishing all angular momentum components.", &
2270 : usage="COMPONENTS", default_l_val=.FALSE., &
2271 37184 : lone_keyword_l_val=.TRUE.)
2272 37184 : CALL section_add_keyword(subsection, keyword)
2273 37184 : CALL keyword_release(keyword)
2274 :
2275 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2276 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2277 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2278 37184 : n_var=-1, repeats=.TRUE.)
2279 37184 : CALL section_add_keyword(subsection, keyword)
2280 37184 : CALL keyword_release(keyword)
2281 :
2282 37184 : CALL section_add_subsection(print_key, subsection)
2283 37184 : CALL section_release(subsection)
2284 :
2285 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2286 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2287 : " the volume is defined in terms of position with respect to atoms in the lists", &
2288 37184 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2289 :
2290 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2291 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2292 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2293 37184 : n_var=-1, repeats=.TRUE.)
2294 37184 : CALL section_add_keyword(subsection, keyword)
2295 37184 : CALL keyword_release(keyword)
2296 :
2297 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2298 : description="range of positions in Cartesian direction x: all grid points within "// &
2299 : "this range from at least one atom of the list are considered", &
2300 37184 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2301 37184 : CALL section_add_keyword(subsection, keyword)
2302 37184 : CALL keyword_release(keyword)
2303 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2304 : description="range of positions in Cartesian direction y: all grid points within "// &
2305 : "this range from at least one atom of the list are considered", &
2306 37184 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2307 37184 : CALL section_add_keyword(subsection, keyword)
2308 37184 : CALL keyword_release(keyword)
2309 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2310 : description="range of positions in Cartesian direction z: all grid points within "// &
2311 : "this range from at least one atom of the list are considered", &
2312 37184 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2313 37184 : CALL section_add_keyword(subsection, keyword)
2314 37184 : CALL keyword_release(keyword)
2315 :
2316 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2317 : description="Only project states with the energy values in the given interval. "// &
2318 : "Default is all states.", &
2319 37184 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2320 37184 : CALL section_add_keyword(subsection, keyword)
2321 37184 : CALL keyword_release(keyword)
2322 :
2323 37184 : CALL section_add_subsection(print_key, subsection)
2324 37184 : CALL section_release(subsection)
2325 :
2326 37184 : END SUBROUTINE create_pdos_section
2327 :
2328 : ! **************************************************************************************************
2329 : !> \brief ...
2330 : !> \param print_key ...
2331 : ! **************************************************************************************************
2332 9300 : SUBROUTINE create_wannier_section(print_key)
2333 :
2334 : TYPE(section_type), POINTER :: print_key
2335 :
2336 : TYPE(keyword_type), POINTER :: keyword
2337 :
2338 9300 : NULLIFY (keyword)
2339 :
2340 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2341 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2342 9300 : print_level=debug_print_level, common_iter_levels=1, filename="")
2343 :
2344 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2345 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2346 : usage="SEED_NAME filename", default_c_val="wannier90", &
2347 9300 : n_var=1, type_of_var=char_t)
2348 9300 : CALL section_add_keyword(print_key, keyword)
2349 9300 : CALL keyword_release(keyword)
2350 :
2351 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2352 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2353 9300 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t)
2354 9300 : CALL section_add_keyword(print_key, keyword)
2355 9300 : CALL keyword_release(keyword)
2356 :
2357 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2358 : variants=["ADDED_BANDS"], &
2359 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2360 18600 : default_i_val=0)
2361 9300 : CALL section_add_keyword(print_key, keyword)
2362 9300 : CALL keyword_release(keyword)
2363 :
2364 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2365 : description="List of Bands excluded in the Wannier calculation.", &
2366 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2367 9300 : type_of_var=integer_t)
2368 9300 : CALL section_add_keyword(print_key, keyword)
2369 9300 : CALL keyword_release(keyword)
2370 :
2371 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2372 : description="Number of Wannier functions to be calculated. ", &
2373 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2374 9300 : repeats=.TRUE., type_of_var=integer_t)
2375 9300 : CALL section_add_keyword(print_key, keyword)
2376 9300 : CALL keyword_release(keyword)
2377 :
2378 9300 : END SUBROUTINE create_wannier_section
2379 :
2380 : ! **************************************************************************************************
2381 : !> \brief ...
2382 : !> \param print_key ...
2383 : ! **************************************************************************************************
2384 9300 : SUBROUTINE create_stm_section(print_key)
2385 : TYPE(section_type), POINTER :: print_key
2386 :
2387 : TYPE(keyword_type), POINTER :: keyword
2388 :
2389 9300 : NULLIFY (keyword)
2390 :
2391 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2392 : description="Controls the printing of cubes for the generation of STM images.", &
2393 9300 : print_level=debug_print_level, filename="")
2394 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2395 : description="The stride (X,Y,Z) used to write the cube file "// &
2396 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2397 : " 1 number valid for all components.", &
2398 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2399 9300 : CALL section_add_keyword(print_key, keyword)
2400 9300 : CALL keyword_release(keyword)
2401 :
2402 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2403 : description="If the printkey is activated controls the number of additional lumos"// &
2404 : " that are computed to be able to reproduce STM images obtained"// &
2405 : " from positive bias (imaging unoccupied states)", &
2406 9300 : default_i_val=0)
2407 9300 : CALL section_add_keyword(print_key, keyword)
2408 9300 : CALL keyword_release(keyword)
2409 :
2410 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2411 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2412 : "Orbital densities are summed according to the bias energy. "// &
2413 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2414 : "While positive values sum states in the range [EF,EF+bias[. "// &
2415 : "If positive biases are used, sufficiently many unoccupied stated "// &
2416 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2417 9300 : n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV')
2418 9300 : CALL section_add_keyword(print_key, keyword)
2419 9300 : CALL keyword_release(keyword)
2420 :
2421 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2422 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2423 : repeats=.TRUE., &
2424 : default_i_val=orb_s, &
2425 : usage="TH_TORB s dz2", &
2426 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2427 : enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], &
2428 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2429 9300 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2430 9300 : CALL section_add_keyword(print_key, keyword)
2431 9300 : CALL keyword_release(keyword)
2432 :
2433 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2434 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2435 : " with STS experiments, where specific energy ranges are addressed, here"// &
2436 : " one can set a different reference energy."// &
2437 : " The energy range is anyway controlled by the BIAS", &
2438 9300 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2439 9300 : CALL section_add_keyword(print_key, keyword)
2440 9300 : CALL keyword_release(keyword)
2441 :
2442 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2443 : description="append the cube files when they already exist", &
2444 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2445 9300 : CALL section_add_keyword(print_key, keyword)
2446 9300 : CALL keyword_release(keyword)
2447 :
2448 9300 : END SUBROUTINE create_stm_section
2449 :
2450 : ! **************************************************************************************************
2451 : !> \brief ...
2452 : !> \param section ...
2453 : ! **************************************************************************************************
2454 9300 : SUBROUTINE create_wfn_mix_section(section)
2455 :
2456 : TYPE(section_type), POINTER :: section
2457 :
2458 : TYPE(keyword_type), POINTER :: keyword
2459 : TYPE(section_type), POINTER :: subsection
2460 :
2461 9300 : NULLIFY (subsection)
2462 9300 : NULLIFY (keyword)
2463 :
2464 9300 : CPASSERT(.NOT. ASSOCIATED(section))
2465 :
2466 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2467 : description="A section that allows manipulation of the MO coeffs, "// &
2468 : "e.g. for changing a ground state into an excited state. "// &
2469 : "Starting from a copy of the original MOs, changes can be made "// &
2470 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2471 : "This method is called after an SCF optimization or before an RTP run if "// &
2472 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2473 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2474 : "INITIAL_WFN=RESTART_WFN.", &
2475 9300 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2476 :
2477 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2478 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2479 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2480 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2481 : "keyword is not used.", &
2482 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2483 9300 : CALL section_add_keyword(section, keyword)
2484 9300 : CALL keyword_release(keyword)
2485 :
2486 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2487 : description="Update a result MO with with a linear combination of original MOs."// &
2488 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2489 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2490 9300 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2491 :
2492 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2493 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2494 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2495 9300 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2496 9300 : CALL section_add_keyword(subsection, keyword)
2497 9300 : CALL keyword_release(keyword)
2498 :
2499 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2500 : description="Specifies the MO according to "// &
2501 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2502 : "of MARK_STATES in MOLECULAR_STATES", &
2503 9300 : usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2504 9300 : CALL section_add_keyword(subsection, keyword)
2505 9300 : CALL keyword_release(keyword)
2506 :
2507 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2508 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2509 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2510 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2511 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2512 9300 : CALL section_add_keyword(subsection, keyword)
2513 9300 : CALL keyword_release(keyword)
2514 :
2515 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2516 : description="Spin of the MO (y) to be modified.", &
2517 : enum_c_vals=s2a("Alpha", "Beta"), &
2518 : enum_i_vals=[1, 2], & ! direct index in array
2519 : default_i_val=1, &
2520 9300 : enum_desc=s2a("Majority spin", "Minority spin"))
2521 9300 : CALL section_add_keyword(subsection, keyword)
2522 9300 : CALL keyword_release(keyword)
2523 :
2524 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2525 : description="Scaling factor of the result variable (a).", &
2526 9300 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2527 9300 : CALL section_add_keyword(subsection, keyword)
2528 9300 : CALL keyword_release(keyword)
2529 :
2530 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2531 : description="Index of the original MO (x). "// &
2532 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2533 : "the highest MO and to 3 for the highest MO-2. "// &
2534 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2535 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2536 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2537 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2538 : "Do not set to zero or negative values.", &
2539 9300 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2540 9300 : CALL section_add_keyword(subsection, keyword)
2541 9300 : CALL keyword_release(keyword)
2542 :
2543 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2544 : description="Specifies the MO according to "// &
2545 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2546 : "of MARK_STATES in MOLECULAR_STATES", &
2547 9300 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2548 9300 : CALL section_add_keyword(subsection, keyword)
2549 9300 : CALL keyword_release(keyword)
2550 :
2551 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2552 : description="Spin of the MO (x) to be modified.", &
2553 : enum_c_vals=s2a("Alpha", "Beta"), &
2554 : enum_i_vals=[1, 2], & ! direct index in array
2555 : default_i_val=1, &
2556 9300 : enum_desc=s2a("Majority spin", "Minority spin"))
2557 9300 : CALL section_add_keyword(subsection, keyword)
2558 9300 : CALL keyword_release(keyword)
2559 :
2560 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2561 : description="Scaling factor of the original variable (b).", &
2562 9300 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2563 9300 : CALL section_add_keyword(subsection, keyword)
2564 9300 : CALL keyword_release(keyword)
2565 :
2566 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2567 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2568 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2569 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2570 : usage="ORIG_TYPE OCCUPIED", &
2571 : default_i_val=wfn_mix_orig_occ, &
2572 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2573 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2574 : "The original MO is taken from the result of additional MOs calculated a "// &
2575 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2576 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2577 : "ORIG_EXT_FILE_NAME to define its name."), &
2578 9300 : enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external])
2579 9300 : CALL section_add_keyword(subsection, keyword)
2580 9300 : CALL keyword_release(keyword)
2581 :
2582 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2583 : description="Name of the wavefunction file to read the original MO from. "// &
2584 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2585 : "If no file is specified, the run will crash. "// &
2586 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2587 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2588 : "from the SCF cycle.", &
2589 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2590 9300 : default_lc_val="EMPTY")
2591 9300 : CALL section_add_keyword(subsection, keyword)
2592 9300 : CALL keyword_release(keyword)
2593 :
2594 9300 : CALL section_add_subsection(section, subsection)
2595 9300 : CALL section_release(subsection)
2596 :
2597 9300 : END SUBROUTINE create_wfn_mix_section
2598 :
2599 : ! **************************************************************************************************
2600 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2601 : !> \param section the section to be created
2602 : !> \par History
2603 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2604 : !> \author Mohammad Hossein Bani-Hashemian
2605 : ! **************************************************************************************************
2606 9300 : SUBROUTINE create_implicit_psolver_section(section)
2607 : TYPE(section_type), POINTER :: section
2608 :
2609 : TYPE(keyword_type), POINTER :: keyword
2610 : TYPE(section_type), POINTER :: print_key
2611 :
2612 9300 : CPASSERT(.NOT. ASSOCIATED(section))
2613 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2614 : description="Controls printing of cube files for data from the implicit "// &
2615 : "(generalized) Poisson solver.", &
2616 : citations=[BaniHashemian2016], &
2617 18600 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2618 :
2619 9300 : NULLIFY (keyword, print_key)
2620 :
2621 : ! dielectric constant function
2622 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2623 : description="Controls the printing of a cube file with dielectric constant from "// &
2624 : "the implicit (generalized) Poisson solver.", &
2625 9300 : print_level=high_print_level, filename="")
2626 :
2627 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2628 : description="The stride (X,Y,Z) used to write the cube file "// &
2629 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2630 : " 1 number valid for all components.", &
2631 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2632 9300 : CALL section_add_keyword(print_key, keyword)
2633 9300 : CALL keyword_release(keyword)
2634 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2635 : description="append the cube files when they already exist", &
2636 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2637 9300 : CALL section_add_keyword(print_key, keyword)
2638 9300 : CALL keyword_release(keyword)
2639 :
2640 9300 : CALL section_add_subsection(section, print_key)
2641 9300 : CALL section_release(print_key)
2642 :
2643 : ! dirichlet type constraints
2644 : CALL cp_print_key_section_create( &
2645 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2646 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2647 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2648 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2649 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2650 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2651 : " switched off.", &
2652 9300 : print_level=high_print_level, filename="")
2653 :
2654 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2655 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2656 : "generates cube files as many as the total number of tiles.", &
2657 : usage="TILE_CUBES <logical>", &
2658 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2659 9300 : CALL section_add_keyword(print_key, keyword)
2660 9300 : CALL keyword_release(keyword)
2661 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2662 : description="The stride (X,Y,Z) used to write the cube file "// &
2663 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2664 : " 1 number valid for all components.", &
2665 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2666 9300 : CALL section_add_keyword(print_key, keyword)
2667 9300 : CALL keyword_release(keyword)
2668 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2669 : description="append the cube files when they already exist", &
2670 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2671 9300 : CALL section_add_keyword(print_key, keyword)
2672 9300 : CALL keyword_release(keyword)
2673 :
2674 9300 : CALL section_add_subsection(section, print_key)
2675 9300 : CALL section_release(print_key)
2676 :
2677 : ! charge introduced by Lagrange multipliers
2678 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2679 : description="Controls the printing of cube files with penalty charges induced to "// &
2680 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2681 9300 : print_level=high_print_level, filename="")
2682 :
2683 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2684 : description="The stride (X,Y,Z) used to write the cube file "// &
2685 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2686 : " 1 number valid for all components.", &
2687 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
2688 9300 : CALL section_add_keyword(print_key, keyword)
2689 9300 : CALL keyword_release(keyword)
2690 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2691 : description="append the cube files when they already exist", &
2692 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2693 9300 : CALL section_add_keyword(print_key, keyword)
2694 9300 : CALL keyword_release(keyword)
2695 :
2696 9300 : CALL section_add_subsection(section, print_key)
2697 9300 : CALL section_release(print_key)
2698 :
2699 9300 : END SUBROUTINE create_implicit_psolver_section
2700 :
2701 : ! **************************************************************************************************
2702 : !> \brief creates the interpolation section for the periodic QM/MM
2703 : !> \param section ...
2704 : !> \author tlaino
2705 : ! **************************************************************************************************
2706 9300 : SUBROUTINE create_gspace_interp_section(section)
2707 : TYPE(section_type), POINTER :: section
2708 :
2709 : TYPE(keyword_type), POINTER :: keyword
2710 : TYPE(section_type), POINTER :: print_key
2711 :
2712 9300 : CPASSERT(.NOT. ASSOCIATED(section))
2713 : CALL section_create(section, __LOCATION__, name="interpolator", &
2714 : description="controls the interpolation for the G-space term", &
2715 9300 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2716 :
2717 9300 : NULLIFY (keyword, print_key)
2718 :
2719 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2720 : description="the approximate inverse to use to get the starting point"// &
2721 : " for the linear solver of the spline3 methods", &
2722 : usage="aint_precond copy", &
2723 : default_i_val=precond_spl3_aint, &
2724 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2725 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2726 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2727 9300 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2728 9300 : CALL section_add_keyword(section, keyword)
2729 9300 : CALL keyword_release(keyword)
2730 :
2731 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2732 : description="The preconditioner used"// &
2733 : " for the linear solver of the spline3 methods", &
2734 : usage="precond copy", &
2735 : default_i_val=precond_spl3_3, &
2736 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2737 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2738 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, &
2739 9300 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3])
2740 9300 : CALL section_add_keyword(section, keyword)
2741 9300 : CALL keyword_release(keyword)
2742 :
2743 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2744 : description="accuracy on the solution for spline3 the interpolators", &
2745 9300 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2746 9300 : CALL section_add_keyword(section, keyword)
2747 9300 : CALL keyword_release(keyword)
2748 :
2749 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2750 : description="accuracy on the residual for spline3 the interpolators", &
2751 9300 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2752 9300 : CALL section_add_keyword(section, keyword)
2753 9300 : CALL keyword_release(keyword)
2754 :
2755 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2756 : variants=['maxiter'], &
2757 : description="the maximum number of iterations", &
2758 18600 : usage="max_iter 200", default_i_val=100)
2759 9300 : CALL section_add_keyword(section, keyword)
2760 9300 : CALL keyword_release(keyword)
2761 :
2762 9300 : NULLIFY (print_key)
2763 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2764 : description="if convergence information about the linear solver"// &
2765 : " of the spline methods should be printed", &
2766 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2767 : each_iter_values=[10], filename="__STD_OUT__", &
2768 9300 : add_last=add_last_numeric)
2769 9300 : CALL section_add_subsection(section, print_key)
2770 9300 : CALL section_release(print_key)
2771 :
2772 9300 : END SUBROUTINE create_gspace_interp_section
2773 :
2774 : END MODULE input_cp2k_print_dft
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