Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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, dmft_model, 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 : hf_model, 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, rsdft_model, &
95 : sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
96 : sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
97 : sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
98 : slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
99 : tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
100 : tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
101 : use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
102 : weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
103 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
104 : wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
105 : wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
106 : xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
107 : xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
108 : xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
109 : xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
110 : no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
111 : e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
112 : USE input_cp2k_almo, ONLY: create_almo_scf_section
113 : USE input_cp2k_distribution, ONLY: create_distribution_section
114 : USE input_cp2k_ec, ONLY: create_ec_section
115 : USE input_cp2k_exstate, ONLY: create_exstate_section
116 : USE input_cp2k_external, ONLY: create_ext_den_section, &
117 : create_ext_pot_section, &
118 : create_ext_vxc_section
119 : USE input_cp2k_field, ONLY: create_efield_section, &
120 : create_per_efield_section
121 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
122 : create_kpoints_section
123 : USE input_cp2k_loc, ONLY: create_localize_section, &
124 : print_wanniers
125 : USE input_cp2k_ls, ONLY: create_ls_scf_section
126 : USE input_cp2k_mm, ONLY: create_dipoles_section, &
127 : create_neighbor_lists_section
128 : USE input_cp2k_poisson, ONLY: create_poisson_section
129 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
130 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
131 : USE input_cp2k_tb, ONLY: create_dftb_control_section, &
132 : create_xtb_control_section
133 : USE input_cp2k_transport, ONLY: create_transport_section
134 : USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
135 : USE input_cp2k_scf, ONLY: create_scf_section, &
136 : create_cdft_control_section
137 : USE input_cp2k_xc, ONLY: create_xc_fun_section, &
138 : create_xc_section
139 : USE input_keyword_types, ONLY: keyword_create, &
140 : keyword_release, &
141 : keyword_type
142 : USE input_section_types, ONLY: section_add_keyword, &
143 : section_add_subsection, &
144 : section_create, &
145 : section_release, &
146 : section_type
147 : USE input_val_types, ONLY: char_t, &
148 : integer_t, &
149 : lchar_t, &
150 : logical_t, &
151 : real_t
152 : USE kinds, ONLY: dp
153 : USE pw_grids, ONLY: do_pw_grid_blocked_false, &
154 : do_pw_grid_blocked_free, &
155 : do_pw_grid_blocked_true
156 : USE pw_spline_utils, ONLY: no_precond, &
157 : precond_spl3_1, &
158 : precond_spl3_2, &
159 : precond_spl3_3, &
160 : precond_spl3_aint, &
161 : precond_spl3_aint2
162 : USE qs_density_mixing_types, ONLY: create_mixing_section
163 : USE qs_fb_input, ONLY: create_filtermatrix_section
164 : USE qs_mom_types, ONLY: create_mom_section
165 : USE string_utilities, ONLY: newline, &
166 : s2a
167 : #include "./base/base_uses.f90"
168 :
169 : IMPLICIT NONE
170 : PRIVATE
171 :
172 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
173 :
174 : PUBLIC :: create_print_dft_section, create_pdos_section
175 :
176 : CONTAINS
177 :
178 : ! **************************************************************************************************
179 : !> \brief Create the print dft section
180 : !> \param section the section to create
181 : !> \author teo
182 : ! **************************************************************************************************
183 8546 : SUBROUTINE create_print_dft_section(section)
184 : TYPE(section_type), POINTER :: section
185 :
186 : TYPE(keyword_type), POINTER :: keyword
187 : TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
188 :
189 8546 : CPASSERT(.NOT. ASSOCIATED(section))
190 : CALL section_create(section, __LOCATION__, name="PRINT", &
191 : description="Section of possible print options in DFT code.", &
192 8546 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
193 :
194 8546 : NULLIFY (print_key, keyword, subsection)
195 :
196 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
197 : description="Controls the printing of the banner of the MM program", &
198 8546 : print_level=silent_print_level, filename="__STD_OUT__")
199 8546 : CALL section_add_subsection(section, print_key)
200 8546 : CALL section_release(print_key)
201 :
202 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
203 : description="Controls the printing of a file with all basis sets used.", &
204 8546 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
205 8546 : CALL section_add_subsection(section, print_key)
206 8546 : CALL section_release(print_key)
207 :
208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
209 : description="Controls the printing of the kinetic energy", &
210 8546 : print_level=high_print_level, filename="__STD_OUT__")
211 8546 : CALL section_add_subsection(section, print_key)
212 8546 : CALL section_release(print_key)
213 :
214 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
215 : description="Print all derivatives after the DFT calculation", &
216 8546 : print_level=high_print_level, filename="__STD_OUT__")
217 : CALL keyword_create(keyword, __LOCATION__, &
218 : name="ndigits", &
219 : description="Specify the number of digits used to print derivatives", &
220 8546 : default_i_val=6)
221 8546 : CALL section_add_keyword(print_key, keyword)
222 8546 : CALL keyword_release(keyword)
223 :
224 8546 : CALL section_add_subsection(section, print_key)
225 8546 : CALL section_release(print_key)
226 :
227 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
228 : description="Controls the printing of the neighbor lists", &
229 8546 : print_level=debug_print_level, filename="", unit_str="angstrom")
230 : CALL keyword_create(keyword, __LOCATION__, &
231 : name="sab_orb", &
232 : description="Activates the printing of the orbital "// &
233 : "orbital neighbor lists, "// &
234 : "i.e. the overlap neighbor lists", &
235 : default_l_val=.FALSE., &
236 8546 : lone_keyword_l_val=.TRUE.)
237 8546 : CALL section_add_keyword(print_key, keyword)
238 8546 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, &
241 : name="sab_aux_fit", &
242 : description="Activates the printing of the orbital "// &
243 : "orbital neighbor lists wavefunction fitting basis, "// &
244 : "i.e. the overlap neighbor lists", &
245 : default_l_val=.FALSE., &
246 8546 : lone_keyword_l_val=.TRUE.)
247 8546 : CALL section_add_keyword(print_key, keyword)
248 8546 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, &
251 : name="sab_aux_fit_vs_orb", &
252 : description="Activates the printing of the orbital "// &
253 : "orbital mixed neighbor lists of wavefunction fitting basis, "// &
254 : "and the orbital basis, i.e. the overlap neighbor lists", &
255 : default_l_val=.FALSE., &
256 8546 : lone_keyword_l_val=.TRUE.)
257 8546 : CALL section_add_keyword(print_key, keyword)
258 8546 : CALL keyword_release(keyword)
259 :
260 : CALL keyword_create(keyword, __LOCATION__, &
261 : name="sab_scp", &
262 : description="Activates the printing of the vdW SCP "// &
263 : "neighbor lists ", &
264 : default_l_val=.FALSE., &
265 8546 : lone_keyword_l_val=.TRUE.)
266 8546 : CALL section_add_keyword(print_key, keyword)
267 8546 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, &
270 : name="sab_vdw", &
271 : description="Activates the printing of the vdW "// &
272 : "neighbor lists (from DFT, DFTB, SE), "// &
273 : "i.e. the dispersion neighbor lists", &
274 : default_l_val=.FALSE., &
275 8546 : lone_keyword_l_val=.TRUE.)
276 8546 : CALL section_add_keyword(print_key, keyword)
277 8546 : CALL keyword_release(keyword)
278 :
279 : CALL keyword_create(keyword, __LOCATION__, &
280 : name="sab_cn", &
281 : description="Activates the printing of the "// &
282 : "neighbor lists used for coordination numbers in vdW DFT-D3", &
283 : default_l_val=.FALSE., &
284 8546 : lone_keyword_l_val=.TRUE.)
285 8546 : CALL section_add_keyword(print_key, keyword)
286 8546 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, &
289 : name="sac_ae", &
290 : description="Activates the printing of the orbital "// &
291 : "nuclear attraction neighbor lists (erfc potential)", &
292 : default_l_val=.FALSE., &
293 8546 : lone_keyword_l_val=.TRUE.)
294 8546 : CALL section_add_keyword(print_key, keyword)
295 8546 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, &
298 : name="sac_ppl", &
299 : description="Activates the printing of the orbital "// &
300 : "GTH-PPL neighbor lists (local part of the "// &
301 : "Goedecker-Teter-Hutter pseudo potentials)", &
302 : default_l_val=.FALSE., &
303 8546 : lone_keyword_l_val=.TRUE.)
304 8546 : CALL section_add_keyword(print_key, keyword)
305 8546 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="sap_ppnl", &
309 : description="Activates the printing of the orbital "// &
310 : "GTH-PPNL neighbor lists (non-local part of the "// &
311 : "Goedecker-Teter-Hutter pseudo potentials)", &
312 : default_l_val=.FALSE., &
313 8546 : lone_keyword_l_val=.TRUE.)
314 8546 : CALL section_add_keyword(print_key, keyword)
315 8546 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, &
318 : name="sap_oce", &
319 : description="Activates the printing of the orbital "// &
320 : "PAW-projector neighbor lists (only GAPW)", &
321 : default_l_val=.FALSE., &
322 8546 : lone_keyword_l_val=.TRUE.)
323 8546 : CALL section_add_keyword(print_key, keyword)
324 8546 : CALL keyword_release(keyword)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, &
327 : name="sab_se", &
328 : description="Activates the printing of the two-center "// &
329 : "neighbor lists for Coulomb type interactions in NDDO ", &
330 : default_l_val=.FALSE., &
331 8546 : lone_keyword_l_val=.TRUE.)
332 8546 : CALL section_add_keyword(print_key, keyword)
333 8546 : CALL keyword_release(keyword)
334 :
335 : CALL keyword_create(keyword, __LOCATION__, &
336 : name="sab_lrc", &
337 : description="Activates the printing of the long-range SE correction "// &
338 : "neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
339 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
340 8546 : CALL section_add_keyword(print_key, keyword)
341 8546 : CALL keyword_release(keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, &
344 : name="sab_tbe", &
345 : description="Activates the printing of the DFTB Ewald "// &
346 : "neighbor lists ", &
347 : default_l_val=.FALSE., &
348 8546 : lone_keyword_l_val=.TRUE.)
349 8546 : CALL section_add_keyword(print_key, keyword)
350 8546 : CALL keyword_release(keyword)
351 :
352 : CALL keyword_create(keyword, __LOCATION__, &
353 : name="sab_xtbe", &
354 : description="Activates the printing of the xTB sr-Coulomb "// &
355 : "neighbor lists ", &
356 : default_l_val=.FALSE., &
357 8546 : lone_keyword_l_val=.TRUE.)
358 8546 : CALL section_add_keyword(print_key, keyword)
359 8546 : CALL keyword_release(keyword)
360 :
361 : CALL keyword_create(keyword, __LOCATION__, &
362 : name="sab_core", &
363 : description="Activates the printing of core interaction "// &
364 : "neighbor lists ", &
365 : default_l_val=.FALSE., &
366 8546 : lone_keyword_l_val=.TRUE.)
367 8546 : CALL section_add_keyword(print_key, keyword)
368 8546 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, &
371 : name="sab_xb", &
372 : description="Activates the printing of XB interaction from (xTB) "// &
373 : "neighbor lists ", &
374 : default_l_val=.FALSE., &
375 8546 : lone_keyword_l_val=.TRUE.)
376 8546 : CALL section_add_keyword(print_key, keyword)
377 8546 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create(keyword, __LOCATION__, &
380 : name="sab_xtb_nonbond", &
381 : description="Activates the printing of nonbonded interaction from (xTB) "// &
382 : "neighbor lists ", &
383 : default_l_val=.FALSE., &
384 8546 : lone_keyword_l_val=.TRUE.)
385 8546 : CALL section_add_keyword(print_key, keyword)
386 8546 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create(keyword, __LOCATION__, &
389 : name="soo_list", &
390 : description="Activates the printing of RI orbital-orbital "// &
391 : "neighbor lists ", &
392 : default_l_val=.FALSE., &
393 8546 : lone_keyword_l_val=.TRUE.)
394 8546 : CALL section_add_keyword(print_key, keyword)
395 8546 : CALL keyword_release(keyword)
396 :
397 : CALL keyword_create(keyword, __LOCATION__, &
398 : name="sip_list", &
399 : description="Activates the printing of RI basis-projector interaction "// &
400 : "neighbor lists ", &
401 : default_l_val=.FALSE., &
402 8546 : lone_keyword_l_val=.TRUE.)
403 8546 : CALL section_add_keyword(print_key, keyword)
404 8546 : CALL keyword_release(keyword)
405 :
406 8546 : CALL section_add_subsection(section, print_key)
407 8546 : CALL section_release(print_key)
408 :
409 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
410 : description="Activates the printing of the subcells used for the "// &
411 : "generation of neighbor lists.", unit_str="angstrom", &
412 8546 : print_level=high_print_level, filename="__STD_OUT__")
413 8546 : CALL section_add_subsection(section, print_key)
414 8546 : CALL section_release(print_key)
415 :
416 : CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
417 : description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
418 8546 : print_level=debug_print_level, filename="__STD_OUT__")
419 : CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
420 : description="Print only the matrix data, not the row and column headers", &
421 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
422 8546 : CALL section_add_keyword(print_key, keyword)
423 8546 : CALL keyword_release(keyword)
424 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
425 : description="Specify the number of digits used to print the AO matrices", &
426 8546 : default_i_val=6)
427 8546 : CALL section_add_keyword(print_key, keyword)
428 8546 : CALL keyword_release(keyword)
429 : CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
430 : description="If the printkey is activated controls the printing of the hamiltonian matrix", &
431 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 8546 : CALL section_add_keyword(print_key, keyword)
433 8546 : CALL keyword_release(keyword)
434 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
435 : description="If the printkey is activated controls the printing of the density (P) matrix", &
436 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
437 8546 : CALL section_add_keyword(print_key, keyword)
438 8546 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
441 : description="If the printkey is activated controls the printing of the kinetic energy matrix", &
442 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
443 8546 : CALL section_add_keyword(print_key, keyword)
444 8546 : CALL keyword_release(keyword)
445 : CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
446 : description="If the printkey is activated controls the printing of the kohn-sham matrix", &
447 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
448 8546 : CALL section_add_keyword(print_key, keyword)
449 8546 : CALL keyword_release(keyword)
450 : CALL keyword_create( &
451 : keyword, __LOCATION__, name="MATRIX_VXC", &
452 : description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
453 : "Only the GGA part for GPW is printed", &
454 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
455 8546 : CALL section_add_keyword(print_key, keyword)
456 8546 : CALL keyword_release(keyword)
457 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
458 : description="If the printkey is activated controls the printing of the orthogonalization matrix", &
459 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 8546 : CALL section_add_keyword(print_key, keyword)
461 8546 : CALL keyword_release(keyword)
462 : CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
463 : description="If the printkey is activated controls the printing of the overlap matrix", &
464 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
465 8546 : CALL section_add_keyword(print_key, keyword)
466 8546 : CALL keyword_release(keyword)
467 : CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
468 : description="Controls the printing of the [H,r] commutator matrix", &
469 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
470 8546 : CALL section_add_keyword(print_key, keyword)
471 8546 : CALL keyword_release(keyword)
472 :
473 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
474 : description="If the printkey is activated controls the printing of the Fermi contact matrix", &
475 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 8546 : CALL section_add_keyword(print_key, keyword)
477 8546 : CALL keyword_release(keyword)
478 : CALL keyword_create( &
479 : keyword, __LOCATION__, name="PSO", &
480 : description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
481 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 8546 : CALL section_add_keyword(print_key, keyword)
483 8546 : CALL keyword_release(keyword)
484 : CALL keyword_create( &
485 : keyword, __LOCATION__, name="EFG", &
486 : description="If the printkey is activated controls the printing of the electric field gradient matrices", &
487 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 8546 : CALL section_add_keyword(print_key, keyword)
489 8546 : CALL keyword_release(keyword)
490 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
491 : description="If the printkey is activated controls the printing of the potential energy matrix", &
492 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
493 8546 : CALL section_add_keyword(print_key, keyword)
494 8546 : CALL keyword_release(keyword)
495 : CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
496 : description="If the printkey is activated controls the printing of the OCE HARD matrix", &
497 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
498 8546 : CALL section_add_keyword(print_key, keyword)
499 8546 : CALL keyword_release(keyword)
500 : CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
501 : description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
502 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
503 8546 : CALL section_add_keyword(print_key, keyword)
504 8546 : CALL keyword_release(keyword)
505 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
506 : description="If the printkey is activated controls the printing of the w matrix", &
507 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
508 8546 : CALL section_add_keyword(print_key, keyword)
509 8546 : CALL keyword_release(keyword)
510 : CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
511 : description="If the printkey is activated controls the printing of the w matrix", &
512 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
513 8546 : CALL section_add_keyword(print_key, keyword)
514 8546 : CALL keyword_release(keyword)
515 : CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
516 : description="If the printkey is activated controls the printing "// &
517 : "of derivatives (for the matrixes that support this)", &
518 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 8546 : CALL section_add_keyword(print_key, keyword)
520 8546 : CALL keyword_release(keyword)
521 8546 : CALL section_add_subsection(section, print_key)
522 8546 : CALL section_release(print_key)
523 :
524 : CALL cp_print_key_section_create( &
525 : print_key, __LOCATION__, "MO", &
526 : description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
527 : "is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
528 : "of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
529 : "have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
530 : "it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
531 : "the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
532 8546 : print_level=high_print_level, filename="__STD_OUT__")
533 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
534 : description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
535 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
536 8546 : CALL section_add_keyword(print_key, keyword)
537 8546 : CALL keyword_release(keyword)
538 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
539 : variants=s2a("EIGENVALUES", "EIGVALS"), &
540 : description="Print the MO energies (eigenvalues).", &
541 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
542 8546 : CALL section_add_keyword(print_key, keyword)
543 8546 : CALL keyword_release(keyword)
544 : CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
545 : variants=s2a("EIGENVECTORS", "EIGVECS"), &
546 : description="Print the MO coefficients (eigenvectors).", &
547 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
548 8546 : CALL section_add_keyword(print_key, keyword)
549 8546 : CALL keyword_release(keyword)
550 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
551 : variants=s2a("OCCNUMS"), &
552 : description="Print the MO occupation numbers.", &
553 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 8546 : CALL section_add_keyword(print_key, keyword)
555 8546 : CALL keyword_release(keyword)
556 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
557 : variants=s2a("OCCNUMSTATS"), &
558 : description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
559 : " First logical toggles stats printing, first real is the occupied threshold.", &
560 : type_of_var=char_t, n_var=-1, &
561 : default_c_vals=[".FALSE.", "1.0E-6 "], &
562 : lone_keyword_c_vals=[".TRUE."], &
563 34184 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
564 8546 : CALL section_add_keyword(print_key, keyword)
565 8546 : CALL keyword_release(keyword)
566 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
567 : description="Specify the number of digits used to print the MO information.", &
568 8546 : default_i_val=6)
569 8546 : CALL section_add_keyword(print_key, keyword)
570 8546 : CALL keyword_release(keyword)
571 : CALL keyword_create(keyword, __LOCATION__, &
572 : name="MO_INDEX_RANGE", &
573 : variants=s2a("MO_RANGE", "RANGE"), &
574 : description="Print only the requested subset of MOs. The indices of the first and "// &
575 : "the last MO have to be specified to define the range.", &
576 : repeats=.FALSE., &
577 : n_var=2, &
578 : type_of_var=integer_t, &
579 : default_i_vals=(/0, 0/), &
580 8546 : usage="MO_INDEX_RANGE 10 15")
581 8546 : CALL section_add_keyword(print_key, keyword)
582 8546 : CALL keyword_release(keyword)
583 8546 : CALL section_add_subsection(section, print_key)
584 8546 : CALL section_release(print_key)
585 :
586 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
587 : description="Write the molecular orbitals in Molden file format, for visualisation.", &
588 8546 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
589 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
590 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
591 : usage="NDIGITS {int}", &
592 8546 : default_i_val=3)
593 8546 : CALL section_add_keyword(print_key, keyword)
594 8546 : CALL keyword_release(keyword)
595 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
596 : description="Representation of Gaussian-type orbitals", &
597 : default_i_val=gto_spherical, &
598 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
599 : enum_desc=s2a( &
600 : "Cartesian Gaussian orbitals. Use with caution", &
601 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
602 8546 : enum_i_vals=(/gto_cartesian, gto_spherical/))
603 8546 : CALL section_add_keyword(print_key, keyword)
604 8546 : CALL keyword_release(keyword)
605 8546 : CALL section_add_subsection(section, print_key)
606 8546 : CALL section_release(print_key)
607 :
608 8546 : CALL create_mo_cubes_section(print_key)
609 8546 : CALL section_add_subsection(section, print_key)
610 8546 : CALL section_release(print_key)
611 :
612 8546 : CALL create_stm_section(print_key)
613 8546 : CALL section_add_subsection(section, print_key)
614 8546 : CALL section_release(print_key)
615 :
616 8546 : CALL create_wfn_mix_section(subsection)
617 8546 : CALL section_add_subsection(section, subsection)
618 8546 : CALL section_release(subsection)
619 :
620 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
621 : description="Controls the printing of some gapw related information (debug).", &
622 8546 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
623 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
624 : description="If the printkey is activated controls if information on"// &
625 : " the projectors is printed.", &
626 8546 : print_level=debug_print_level, filename="__STD_OUT__")
627 8546 : CALL section_add_subsection(subsection, print_key)
628 8546 : CALL section_release(print_key)
629 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
630 : description="If the printkey is activated controls if information on rho0 is printed.", &
631 8546 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
632 8546 : CALL section_add_subsection(subsection, print_key)
633 8546 : CALL section_release(print_key)
634 8546 : CALL section_add_subsection(section, subsection)
635 8546 : CALL section_release(subsection)
636 :
637 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
638 : description="Controls the printing of dft control parameters.", &
639 8546 : print_level=medium_print_level, filename="__STD_OUT__")
640 8546 : CALL section_add_subsection(section, print_key)
641 8546 : CALL section_release(print_key)
642 :
643 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
644 : description="Controls the printing of kpoint information.", &
645 8546 : print_level=medium_print_level, filename="__STD_OUT__")
646 8546 : CALL section_add_subsection(section, print_key)
647 8546 : CALL section_release(print_key)
648 :
649 8546 : NULLIFY (subsection)
650 8546 : CALL create_bandstructure_section(subsection)
651 8546 : CALL section_add_subsection(section, subsection)
652 8546 : CALL section_release(subsection)
653 :
654 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
655 : description="Controls the checking and printing of an estimate "// &
656 : "of the overlap matrix condition number", &
657 8546 : print_level=debug_print_level, filename="__STD_OUT__")
658 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
659 : description="Calculate an estimate of the 1-norm condition number", &
660 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
661 8546 : CALL section_add_keyword(print_key, keyword)
662 8546 : CALL keyword_release(keyword)
663 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
664 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
665 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
666 8546 : CALL section_add_keyword(print_key, keyword)
667 8546 : CALL keyword_release(keyword)
668 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
669 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
670 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
671 8546 : CALL section_add_keyword(print_key, keyword)
672 8546 : CALL keyword_release(keyword)
673 8546 : CALL section_add_subsection(section, print_key)
674 8546 : CALL section_release(print_key)
675 :
676 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
677 : description="Controls the printing of cube files with "// &
678 : "the electronic density and, for LSD calculations, the spin density.", &
679 8546 : print_level=high_print_level, filename="")
680 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
681 : description="The stride (X,Y,Z) used to write the cube file "// &
682 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
683 : " 1 number valid for all components.", &
684 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
685 8546 : CALL section_add_keyword(print_key, keyword)
686 8546 : CALL keyword_release(keyword)
687 :
688 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
689 : description="Which parts of the density to include. In GAPW the electronic density "// &
690 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
691 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
692 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
693 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
694 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
695 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
696 : "only contain the valence electron density.", &
697 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
698 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
699 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
700 : "Print (hard+soft) density. Only has an effect "// &
701 : "if PAW atoms are present. NOTE: The total "// &
702 : "in real space might exhibit unphysical features "// &
703 : "like spikes due to the finite and thus "// &
704 : "truncated g vector", &
705 : "Print only the soft density"), &
706 : enum_i_vals=(/e_dens_total_hard_approx, &
707 : e_dens_total_density, &
708 : e_dens_soft_density/), &
709 8546 : default_i_val=e_dens_total_hard_approx)
710 8546 : CALL section_add_keyword(print_key, keyword)
711 8546 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
714 : description="append the cube files when they already exist", &
715 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
716 8546 : CALL section_add_keyword(print_key, keyword)
717 8546 : CALL keyword_release(keyword)
718 :
719 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
720 : description="It activates the print out of exponents and coefficients for the"// &
721 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
722 : " The resulting core dansities are needed to compute the form factors."// &
723 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
724 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
725 : " In this case the keyword SOFT_DENSITY is enabled.", &
726 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
727 8546 : CALL section_add_keyword(print_key, keyword)
728 8546 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
731 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
732 8546 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
733 8546 : CALL section_add_keyword(print_key, keyword)
734 8546 : CALL keyword_release(keyword)
735 :
736 8546 : CALL section_add_subsection(section, print_key)
737 8546 : CALL section_release(print_key)
738 :
739 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
740 : description="Controls printing of cube files with "// &
741 : "the total density (electrons+atomic core). Note that "// &
742 : "the value of the total density is positive where the "// &
743 : "electron density dominates and negative where the core is. "// &
744 : "When GPW is enabled this will simply print the combined density "// &
745 : "of the valence electrons and charge-balanced core. In GAPW the "// &
746 : "electronic density (hard+soft plus a correction term) is printed "// &
747 : "together with the charge-balanced core density to produce a complete "// &
748 : "representation of the total density.", &
749 8546 : print_level=high_print_level, filename="")
750 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
751 : description="The stride (X,Y,Z) used to write the cube file "// &
752 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
753 : " 1 number valid for all components.", &
754 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
755 8546 : CALL section_add_keyword(print_key, keyword)
756 8546 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
759 : description="append the cube files when they already exist", &
760 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
761 8546 : CALL section_add_keyword(print_key, keyword)
762 8546 : CALL keyword_release(keyword)
763 :
764 8546 : CALL section_add_subsection(section, print_key)
765 8546 : CALL section_release(print_key)
766 :
767 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
768 : description="Controls the printing of a cube file with eletrostatic"// &
769 : " potential generated by the total density (electrons+ions). It is"// &
770 : " valid only for QS with GPW formalism."// &
771 : " Note that by convention the potential has opposite sign than the expected physical one.", &
772 8546 : print_level=high_print_level, filename="")
773 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
774 : description="The stride (X,Y,Z) used to write the cube file "// &
775 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
776 : " 1 number valid for all components.", &
777 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
778 8546 : CALL section_add_keyword(print_key, keyword)
779 8546 : CALL keyword_release(keyword)
780 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
781 : description="append the cube files when they already exist", &
782 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
783 8546 : CALL section_add_keyword(print_key, keyword)
784 8546 : CALL keyword_release(keyword)
785 :
786 8546 : CALL section_add_subsection(section, print_key)
787 8546 : CALL section_release(print_key)
788 :
789 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
790 : description="Controls the printing of a cube file with external"// &
791 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
792 8546 : print_level=high_print_level, filename="")
793 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
794 : description="The stride (X,Y,Z) used to write the cube file "// &
795 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
796 : " 1 number valid for all components.", &
797 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
798 8546 : CALL section_add_keyword(print_key, keyword)
799 8546 : CALL keyword_release(keyword)
800 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
801 : description="append the cube files when they already exist", &
802 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
803 8546 : CALL section_add_keyword(print_key, keyword)
804 8546 : CALL keyword_release(keyword)
805 :
806 8546 : CALL section_add_subsection(section, print_key)
807 8546 : CALL section_release(print_key)
808 :
809 : ! Output of BQB volumetric files
810 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
811 : description="Controls the output of the electron density to the losslessly"// &
812 : " compressed BQB file format, see [Brehm2018]"// &
813 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
814 : " Currently does not work with changing cell vector (NpT ensemble).", &
815 : print_level=debug_print_level + 1, filename="", &
816 17092 : citations=(/Brehm2018/))
817 :
818 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
819 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
820 8546 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
821 8546 : CALL section_add_keyword(print_key, keyword)
822 8546 : CALL keyword_release(keyword)
823 :
824 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
825 : description="Stores the step number and simulation time in the comment line of each BQB"// &
826 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
827 8546 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
828 8546 : CALL section_add_keyword(print_key, keyword)
829 8546 : CALL keyword_release(keyword)
830 :
831 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
832 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
833 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
834 8546 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
835 8546 : CALL section_add_keyword(print_key, keyword)
836 8546 : CALL keyword_release(keyword)
837 :
838 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
839 : description="Specify this keyword to overwrite the output BQB file if"// &
840 : " it already exists. By default, the data is appended to an existing file.", &
841 8546 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
842 8546 : CALL section_add_keyword(print_key, keyword)
843 8546 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
846 : description="Controls how many previous steps are taken into account for extrapolation in"// &
847 : " compression. Use a value of 1 to compress the frames independently.", &
848 8546 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
849 8546 : CALL section_add_keyword(print_key, keyword)
850 8546 : CALL keyword_release(keyword)
851 :
852 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
853 : description="Allows to supply previously optimized compression parameters via a"// &
854 : " parameter key (alphanumeric character sequence starting with 'at')."// &
855 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
856 : " assume it is a variable name in the input", &
857 8546 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
858 8546 : CALL section_add_keyword(print_key, keyword)
859 8546 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
862 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
863 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
864 : default_i_val=bqb_opt_quick, &
865 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
866 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
867 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
868 8546 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
869 8546 : CALL section_add_keyword(print_key, keyword)
870 8546 : CALL keyword_release(keyword)
871 :
872 8546 : CALL section_add_subsection(section, print_key)
873 8546 : CALL section_release(print_key)
874 :
875 : ! Voronoi Integration via LibVori
876 8546 : CALL create_print_voronoi_section(print_key)
877 8546 : CALL section_add_subsection(section, print_key)
878 8546 : CALL section_release(print_key)
879 :
880 : ! cube files for data generated by the implicit (generalized) Poisson solver
881 8546 : CALL create_implicit_psolver_section(subsection)
882 8546 : CALL section_add_subsection(section, subsection)
883 8546 : CALL section_release(subsection)
884 :
885 : ! ZMP adding the print section for the v_xc cube
886 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
887 : description="Controls the printing of a cube file with xc"// &
888 : " potential generated by the ZMP method (for the moment). It is"// &
889 : " valid only for QS with GPW formalism .", &
890 8546 : print_level=high_print_level, filename="")
891 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
892 : description="The stride (X,Y,Z) used to write the cube file "// &
893 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
894 : " 1 number valid for all components.", &
895 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
896 8546 : CALL section_add_keyword(print_key, keyword)
897 8546 : CALL keyword_release(keyword)
898 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
899 : description="append the cube files when they already exist", &
900 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
901 8546 : CALL section_add_keyword(print_key, keyword)
902 8546 : CALL keyword_release(keyword)
903 :
904 8546 : CALL section_add_subsection(section, print_key)
905 8546 : CALL section_release(print_key)
906 :
907 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
908 : description="Controls the printing of cube files with electric"// &
909 : " field generated by the total density (electrons+ions). It is"// &
910 : " valid only for QS with GPW formalism.", &
911 8546 : print_level=high_print_level, filename="")
912 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
913 : description="The stride (X,Y,Z) used to write the cube file "// &
914 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
915 : " 1 number valid for all components.", &
916 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
917 8546 : CALL section_add_keyword(print_key, keyword)
918 8546 : CALL keyword_release(keyword)
919 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
920 : description="append the cube files when they already exist", &
921 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
922 8546 : CALL section_add_keyword(print_key, keyword)
923 8546 : CALL keyword_release(keyword)
924 :
925 8546 : CALL section_add_subsection(section, print_key)
926 8546 : CALL section_release(print_key)
927 :
928 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
929 : description="Controls printing of cube files with"// &
930 : " the electron localization function (ELF). Note that"// &
931 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
932 : " by the kinetic energy density of a uniform el. gas of same density.", &
933 8546 : print_level=high_print_level, filename="")
934 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
935 : description="The stride (X,Y,Z) used to write the cube file "// &
936 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
937 : " 1 number valid for all components.", &
938 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
939 8546 : CALL section_add_keyword(print_key, keyword)
940 8546 : CALL keyword_release(keyword)
941 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
942 : description="append the cube files when they already exist", &
943 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
944 8546 : CALL section_add_keyword(print_key, keyword)
945 8546 : CALL keyword_release(keyword)
946 :
947 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
948 : description=" ", &
949 : usage="density_cutoff 0.0001", &
950 : repeats=.FALSE., &
951 : n_var=1, &
952 : type_of_var=real_t, &
953 8546 : default_r_val=1.0e-10_dp)
954 8546 : CALL section_add_keyword(print_key, keyword)
955 8546 : CALL keyword_release(keyword)
956 :
957 8546 : CALL section_add_subsection(section, print_key)
958 8546 : CALL section_release(print_key)
959 :
960 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
961 : description="Controls the printing of cube files with the local"// &
962 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
963 : " Meta and hybrid functionals are not possible.", &
964 8546 : print_level=debug_print_level, filename="")
965 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
966 : description="The stride (X,Y,Z) used to write the cube file "// &
967 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
968 : " 1 number valid for all components.", &
969 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
970 8546 : CALL section_add_keyword(print_key, keyword)
971 8546 : CALL keyword_release(keyword)
972 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
973 : description="append the cube files when they already exist", &
974 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
975 8546 : CALL section_add_keyword(print_key, keyword)
976 8546 : CALL keyword_release(keyword)
977 :
978 8546 : CALL section_add_subsection(section, print_key)
979 8546 : CALL section_release(print_key)
980 :
981 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
982 : description="Controls the printing of cube files with the local"// &
983 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
984 : " Meta and hybrid functionals are not possible.", &
985 8546 : print_level=debug_print_level, filename="")
986 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
987 : description="The stride (X,Y,Z) used to write the cube file "// &
988 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
989 : " 1 number valid for all components.", &
990 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
991 8546 : CALL section_add_keyword(print_key, keyword)
992 8546 : CALL keyword_release(keyword)
993 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
994 : description="append the cube files when they already exist", &
995 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
996 8546 : CALL section_add_keyword(print_key, keyword)
997 8546 : CALL keyword_release(keyword)
998 :
999 8546 : CALL section_add_subsection(section, print_key)
1000 8546 : CALL section_release(print_key)
1001 :
1002 8546 : CALL create_dos_section(print_key)
1003 8546 : CALL section_add_subsection(section, print_key)
1004 8546 : CALL section_release(print_key)
1005 :
1006 8546 : CALL create_pdos_section(print_key)
1007 8546 : CALL section_add_subsection(section, print_key)
1008 8546 : CALL section_release(print_key)
1009 :
1010 8546 : CALL create_wannier_section(print_key)
1011 8546 : CALL section_add_subsection(section, print_key)
1012 8546 : CALL section_release(print_key)
1013 :
1014 : !Printing of Moments
1015 8546 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1016 : CALL keyword_create( &
1017 : keyword, __LOCATION__, &
1018 : name="MAX_MOMENT", &
1019 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1020 : usage="MAX_MOMENT {integer}", &
1021 : repeats=.FALSE., &
1022 : n_var=1, &
1023 : type_of_var=integer_t, &
1024 8546 : default_i_val=1)
1025 8546 : CALL section_add_keyword(print_key, keyword)
1026 8546 : CALL keyword_release(keyword)
1027 : CALL keyword_create(keyword, __LOCATION__, &
1028 : name="MAGNETIC", &
1029 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1030 : usage="MAGNETIC yes", &
1031 : repeats=.FALSE., &
1032 : n_var=1, &
1033 : default_l_val=.FALSE., &
1034 8546 : lone_keyword_l_val=.TRUE.)
1035 8546 : CALL section_add_keyword(print_key, keyword)
1036 8546 : CALL keyword_release(keyword)
1037 : CALL keyword_create(keyword, __LOCATION__, &
1038 : name="VEL_REPRS", &
1039 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1040 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1041 : usage="VEL_REPS yes", &
1042 : repeats=.FALSE., &
1043 : n_var=1, &
1044 : default_l_val=.FALSE., &
1045 8546 : lone_keyword_l_val=.TRUE.)
1046 8546 : CALL section_add_keyword(print_key, keyword)
1047 8546 : CALL keyword_release(keyword)
1048 : CALL keyword_create(keyword, __LOCATION__, &
1049 : name="COM_NL", &
1050 : description="Include non local commutator for velocity representations. "// &
1051 : "Necessary for origin independent results.", &
1052 : usage="COM_NL yes", &
1053 : repeats=.FALSE., &
1054 : n_var=1, &
1055 : default_l_val=.FALSE., &
1056 8546 : lone_keyword_l_val=.TRUE.)
1057 8546 : CALL section_add_keyword(print_key, keyword)
1058 8546 : CALL keyword_release(keyword)
1059 : CALL keyword_create(keyword, __LOCATION__, &
1060 : name="SECOND_REFERENCE_POINT", &
1061 : description="Use second reference point", &
1062 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1063 : repeats=.FALSE., &
1064 : n_var=1, &
1065 : default_l_val=.FALSE., &
1066 8546 : lone_keyword_l_val=.TRUE.)
1067 8546 : CALL section_add_keyword(print_key, keyword)
1068 8546 : CALL keyword_release(keyword)
1069 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1070 : variants=s2a("REF_2"), &
1071 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1072 : usage="REFERENCE_2 COM", &
1073 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1074 : enum_desc=s2a("Use Center of Mass", &
1075 : "Use Center of Atomic Charges", &
1076 : "Use User Defined Point (Keyword:REF_POINT)", &
1077 : "Use Origin of Coordinate System"), &
1078 : enum_i_vals=(/use_mom_ref_com, &
1079 : use_mom_ref_coac, &
1080 : use_mom_ref_user, &
1081 : use_mom_ref_zero/), &
1082 8546 : default_i_val=use_mom_ref_zero)
1083 8546 : CALL section_add_keyword(print_key, keyword)
1084 8546 : CALL keyword_release(keyword)
1085 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1086 : variants=s2a("REF_POINT_2"), &
1087 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1088 : usage="REFERENCE_POINT_2 x y z", &
1089 : repeats=.FALSE., &
1090 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1091 : type_of_var=real_t, &
1092 8546 : unit_str='bohr')
1093 8546 : CALL section_add_keyword(print_key, keyword)
1094 8546 : CALL keyword_release(keyword)
1095 8546 : CALL section_add_subsection(section, print_key)
1096 8546 : CALL section_release(print_key)
1097 :
1098 : ! Mulliken population analysis
1099 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1100 : description="Controls the printing of the Mulliken (spin) population analysis", &
1101 : print_level=medium_print_level, filename="__STD_OUT__", &
1102 8546 : common_iter_levels=1)
1103 : CALL keyword_create( &
1104 : keyword, __LOCATION__, &
1105 : name="PRINT_GOP", &
1106 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1107 : "and net charges", &
1108 : usage="PRINT_GOP yes", &
1109 : repeats=.FALSE., &
1110 : n_var=1, &
1111 : default_l_val=.FALSE., &
1112 8546 : lone_keyword_l_val=.TRUE.)
1113 8546 : CALL section_add_keyword(print_key, keyword)
1114 8546 : CALL keyword_release(keyword)
1115 : CALL keyword_create( &
1116 : keyword, __LOCATION__, &
1117 : name="PRINT_ALL", &
1118 : description="Print all information including the full net AO and overlap population matrix", &
1119 : usage="PRINT_ALL yes", &
1120 : repeats=.FALSE., &
1121 : n_var=1, &
1122 : default_l_val=.FALSE., &
1123 8546 : lone_keyword_l_val=.TRUE.)
1124 8546 : CALL section_add_keyword(print_key, keyword)
1125 8546 : CALL keyword_release(keyword)
1126 8546 : CALL section_add_subsection(section, print_key)
1127 8546 : CALL section_release(print_key)
1128 :
1129 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1130 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1131 : description="Controls the printing of the Lowdin (spin) population analysis", &
1132 : print_level=high_print_level, filename="__STD_OUT__", &
1133 8546 : common_iter_levels=1)
1134 : CALL keyword_create( &
1135 : keyword, __LOCATION__, &
1136 : name="PRINT_GOP", &
1137 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1138 : usage="PRINT_GOP yes", &
1139 : repeats=.FALSE., &
1140 : n_var=1, &
1141 : default_l_val=.FALSE., &
1142 8546 : lone_keyword_l_val=.TRUE.)
1143 8546 : CALL section_add_keyword(print_key, keyword)
1144 8546 : CALL keyword_release(keyword)
1145 : CALL keyword_create( &
1146 : keyword, __LOCATION__, &
1147 : name="PRINT_ALL", &
1148 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1149 : usage="PRINT_ALL yes", &
1150 : repeats=.FALSE., &
1151 : n_var=1, &
1152 : default_l_val=.FALSE., &
1153 8546 : lone_keyword_l_val=.TRUE.)
1154 8546 : CALL section_add_keyword(print_key, keyword)
1155 8546 : CALL keyword_release(keyword)
1156 8546 : CALL section_add_subsection(section, print_key)
1157 8546 : CALL section_release(print_key)
1158 :
1159 : ! Hirshfeld population analysis
1160 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1161 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1162 : print_level=medium_print_level, filename="__STD_OUT__", &
1163 8546 : common_iter_levels=1)
1164 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1165 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1166 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1167 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1168 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1169 8546 : CALL section_add_keyword(print_key, keyword)
1170 8546 : CALL keyword_release(keyword)
1171 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1172 : description="Type of shape function used for Hirshfeld partitioning.", &
1173 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1174 : default_i_val=shape_function_gaussian, &
1175 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1176 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1177 : "Atomic density expanded in multiple Gaussians"), &
1178 8546 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1179 8546 : CALL section_add_keyword(print_key, keyword)
1180 8546 : CALL keyword_release(keyword)
1181 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1182 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1183 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1184 : default_i_val=ref_charge_atomic, &
1185 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1186 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1187 8546 : enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/))
1188 8546 : CALL section_add_keyword(print_key, keyword)
1189 8546 : CALL keyword_release(keyword)
1190 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1191 : description="Use user defined radii to generate Gaussians."// &
1192 : " These radii are defined by the keyword ATOMIC_RADII", &
1193 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1194 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1195 8546 : CALL section_add_keyword(print_key, keyword)
1196 8546 : CALL keyword_release(keyword)
1197 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1198 : description="Defines custom radii to setup the spherical Gaussians.", &
1199 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1200 : unit_str="angstrom", &
1201 8546 : type_of_var=real_t, n_var=-1)
1202 8546 : CALL section_add_keyword(print_key, keyword)
1203 8546 : CALL keyword_release(keyword)
1204 8546 : CALL section_add_subsection(section, print_key)
1205 8546 : CALL section_release(print_key)
1206 :
1207 : ! Print EEQ Charges
1208 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1209 : description="Controls the printing of the EEQ charges", &
1210 : print_level=debug_print_level, filename="__STD_OUT__", &
1211 : common_iter_levels=1, &
1212 34184 : citations=(/Pracht2019, Caldeweyher2019, Caldeweyher2020/))
1213 8546 : CALL section_add_subsection(section, print_key)
1214 8546 : CALL section_release(print_key)
1215 :
1216 : ! MAO (modified atomic orbital) analysis
1217 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1218 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1219 : print_level=debug_print_level, filename="__STD_OUT__", &
1220 : common_iter_levels=1, &
1221 25638 : citations=(/Heinzmann1976, Ehrhardt1985/))
1222 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1223 : description="Threshold for matrix elements in MAO determination.", &
1224 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1225 8546 : default_r_val=1.e-8_dp, type_of_var=real_t)
1226 8546 : CALL section_add_keyword(print_key, keyword)
1227 8546 : CALL keyword_release(keyword)
1228 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1229 : description="Basis set used to construct MAO's.", &
1230 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1231 : default_i_val=mao_basis_orb, &
1232 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1233 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1234 : "Read external basis (MAO)"), &
1235 8546 : enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/))
1236 8546 : CALL section_add_keyword(print_key, keyword)
1237 8546 : CALL keyword_release(keyword)
1238 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1239 : description="Print out MAO reference basis.", &
1240 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1241 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1242 8546 : CALL section_add_keyword(print_key, keyword)
1243 8546 : CALL keyword_release(keyword)
1244 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1245 : description="Threshold for gradient in MAO optimization.", &
1246 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1247 8546 : default_r_val=1.e-4_dp, type_of_var=real_t)
1248 8546 : CALL section_add_keyword(print_key, keyword)
1249 8546 : CALL keyword_release(keyword)
1250 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1251 : description="Threshold for electron defect in MAO optimization.", &
1252 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1253 8546 : default_r_val=1.e-3_dp, type_of_var=real_t)
1254 8546 : CALL section_add_keyword(print_key, keyword)
1255 8546 : CALL keyword_release(keyword)
1256 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1257 : description="Maximum allowed iterations for MAO optimization.", &
1258 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1259 8546 : default_i_val=0, type_of_var=integer_t)
1260 8546 : CALL section_add_keyword(print_key, keyword)
1261 8546 : CALL keyword_release(keyword)
1262 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1263 : description="Neglect 3 atom terms in MAO analysis.", &
1264 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1265 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1266 8546 : CALL section_add_keyword(print_key, keyword)
1267 8546 : CALL keyword_release(keyword)
1268 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1269 : description="Threshold for printing of AB shared electron numbers.", &
1270 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1271 8546 : default_r_val=1.e-2_dp, type_of_var=real_t)
1272 8546 : CALL section_add_keyword(print_key, keyword)
1273 8546 : CALL keyword_release(keyword)
1274 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1275 : description="Threshold for printing of ABC shared electron numbers.", &
1276 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1277 8546 : default_r_val=1.e-5_dp, type_of_var=real_t)
1278 8546 : CALL section_add_keyword(print_key, keyword)
1279 8546 : CALL keyword_release(keyword)
1280 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1281 : description="Calculate atomic contributions to the unassigned charge.", &
1282 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1283 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1284 8546 : CALL section_add_keyword(print_key, keyword)
1285 8546 : CALL keyword_release(keyword)
1286 8546 : CALL section_add_subsection(section, print_key)
1287 8546 : CALL section_release(print_key)
1288 :
1289 : !Minimal localized basis analysis
1290 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1291 : description="Controls the printing of the minimal localized basis analysis", &
1292 : print_level=debug_print_level, filename="__STD_OUT__", &
1293 : common_iter_levels=1, &
1294 17092 : citations=(/Lu2004/))
1295 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1296 : description="Threshold for matrix elements in basis determination.", &
1297 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1298 8546 : default_r_val=1.e-8_dp, type_of_var=real_t)
1299 8546 : CALL section_add_keyword(print_key, keyword)
1300 8546 : CALL keyword_release(keyword)
1301 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1302 : description="Orthogonalize the localized minimal basis.", &
1303 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1304 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1305 8546 : CALL section_add_keyword(print_key, keyword)
1306 8546 : CALL keyword_release(keyword)
1307 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1308 : description="Calculate Mayer Bond Orders.", &
1309 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1310 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1311 8546 : CALL section_add_keyword(print_key, keyword)
1312 8546 : CALL keyword_release(keyword)
1313 :
1314 8546 : NULLIFY (sub_print_key)
1315 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1316 : description="Write the minimal basis on Cube files.", &
1317 8546 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1318 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1319 : description="The stride (X,Y,Z) used to write the cube file "// &
1320 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1321 : " 1 number valid for all components.", &
1322 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1323 8546 : CALL section_add_keyword(sub_print_key, keyword)
1324 8546 : CALL keyword_release(keyword)
1325 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1326 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1327 : "This keyword can be repeated several times "// &
1328 : "(useful if you have to specify many indexes).", &
1329 : usage="CUBES_LIST 1 2", &
1330 8546 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1331 8546 : CALL section_add_keyword(sub_print_key, keyword)
1332 8546 : CALL keyword_release(keyword)
1333 8546 : CALL section_add_subsection(print_key, sub_print_key)
1334 8546 : CALL section_release(sub_print_key)
1335 :
1336 8546 : NULLIFY (sub_print_key)
1337 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1338 : description="Write the minimal basis in Molden file format, for visualisation.", &
1339 8546 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1340 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1341 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1342 : usage="NDIGITS {int}", &
1343 8546 : default_i_val=3)
1344 8546 : CALL section_add_keyword(sub_print_key, keyword)
1345 8546 : CALL keyword_release(keyword)
1346 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1347 : description="Representation of Gaussian-type orbitals", &
1348 : default_i_val=gto_spherical, &
1349 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1350 : enum_desc=s2a( &
1351 : "Cartesian Gaussian orbitals. Use with caution", &
1352 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1353 8546 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1354 8546 : CALL section_add_keyword(sub_print_key, keyword)
1355 8546 : CALL keyword_release(keyword)
1356 8546 : CALL section_add_subsection(print_key, sub_print_key)
1357 8546 : CALL section_release(sub_print_key)
1358 :
1359 8546 : CALL section_add_subsection(section, print_key)
1360 8546 : CALL section_release(print_key)
1361 :
1362 : !Energy Decomposition Analysis
1363 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1364 : description="Controls energy decomposition analysis", &
1365 : print_level=debug_print_level, filename="__STD_OUT__", &
1366 : common_iter_levels=1, &
1367 17092 : citations=(/Eriksen2020/))
1368 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1369 : description="Use reference orbitals in canonical form.", &
1370 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1371 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1372 8546 : CALL section_add_keyword(print_key, keyword)
1373 8546 : CALL keyword_release(keyword)
1374 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1375 : description="Don't localize the MOs.", &
1376 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1377 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1378 8546 : CALL section_add_keyword(print_key, keyword)
1379 8546 : CALL keyword_release(keyword)
1380 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1381 : description="Calculate detailed atomic decomposition energies.", &
1382 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1383 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1384 8546 : CALL section_add_keyword(print_key, keyword)
1385 8546 : CALL keyword_release(keyword)
1386 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1387 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1388 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1389 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1390 8546 : default_r_val=0.0_dp, type_of_var=real_t)
1391 8546 : CALL section_add_keyword(print_key, keyword)
1392 8546 : CALL keyword_release(keyword)
1393 :
1394 8546 : CALL section_add_subsection(section, print_key)
1395 8546 : CALL section_release(print_key)
1396 :
1397 : ! IAO (Intrinsic atomic orbital) analysis
1398 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1399 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1400 : print_level=debug_print_level, filename="__STD_OUT__", &
1401 : common_iter_levels=1, &
1402 17092 : citations=(/Knizia2013/))
1403 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1404 : description="Threshold for matrix inversion eigenvalues.", &
1405 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1406 8546 : default_r_val=0.0_dp, type_of_var=real_t)
1407 8546 : CALL section_add_keyword(print_key, keyword)
1408 8546 : CALL keyword_release(keyword)
1409 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1410 : description="Threshold in occupation for vectors included.", &
1411 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1412 8546 : default_r_val=0.0_dp, type_of_var=real_t)
1413 8546 : CALL section_add_keyword(print_key, keyword)
1414 8546 : CALL keyword_release(keyword)
1415 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1416 : description="Calculate atomic charges from IAO.", &
1417 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1418 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1419 8546 : CALL section_add_keyword(print_key, keyword)
1420 8546 : CALL keyword_release(keyword)
1421 : ! IAO_MOLDEN
1422 8546 : NULLIFY (sub_print_key)
1423 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1424 : description="Write the IAO basis in Molden file format, for visualisation.", &
1425 8546 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1426 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1427 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1428 : usage="NDIGITS {int}", &
1429 8546 : default_i_val=3)
1430 8546 : CALL section_add_keyword(sub_print_key, keyword)
1431 8546 : CALL keyword_release(keyword)
1432 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1433 : description="Representation of Gaussian-type orbitals", &
1434 : default_i_val=gto_spherical, &
1435 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1436 : enum_desc=s2a( &
1437 : "Cartesian Gaussian orbitals. Use with caution", &
1438 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1439 8546 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1440 8546 : CALL section_add_keyword(sub_print_key, keyword)
1441 8546 : CALL keyword_release(keyword)
1442 8546 : CALL section_add_subsection(print_key, sub_print_key)
1443 8546 : CALL section_release(sub_print_key)
1444 : ! IAO_CUBES
1445 8546 : NULLIFY (sub_print_key)
1446 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1447 : description="Controls the printing of the IAO basis "// &
1448 : "as *.cube files.", &
1449 : print_level=high_print_level, common_iter_levels=1, &
1450 8546 : add_last=add_last_numeric, filename="")
1451 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1452 : description="The stride (X,Y,Z) used to write the cube file "// &
1453 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1454 : " 1 number valid for all components.", &
1455 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1456 8546 : CALL section_add_keyword(sub_print_key, keyword)
1457 8546 : CALL keyword_release(keyword)
1458 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1459 : description="append the cube files when they already exist", &
1460 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1461 8546 : CALL section_add_keyword(sub_print_key, keyword)
1462 8546 : CALL keyword_release(keyword)
1463 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1464 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1465 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1466 8546 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1467 8546 : CALL section_add_keyword(sub_print_key, keyword)
1468 8546 : CALL keyword_release(keyword)
1469 8546 : CALL section_add_subsection(print_key, sub_print_key)
1470 8546 : CALL section_release(sub_print_key)
1471 : ! One Center Expansion of IAO
1472 8546 : NULLIFY (sub_print_key)
1473 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1474 : description="Calculates single center expansion of IAOs ", &
1475 : print_level=high_print_level, common_iter_levels=1, &
1476 8546 : add_last=add_last_numeric, filename="")
1477 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1478 : description="Maximum l quantum number used in the expansion.", &
1479 8546 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1480 8546 : CALL section_add_keyword(sub_print_key, keyword)
1481 8546 : CALL keyword_release(keyword)
1482 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1483 : description="Max number of basis functions used in the expansion."// &
1484 : " Default is determined by the orbital basis set.", &
1485 8546 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1486 8546 : CALL section_add_keyword(sub_print_key, keyword)
1487 8546 : CALL keyword_release(keyword)
1488 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1489 : description="Append the OCE basis files when it already exists", &
1490 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1491 8546 : CALL section_add_keyword(sub_print_key, keyword)
1492 8546 : CALL keyword_release(keyword)
1493 8546 : CALL section_add_subsection(print_key, sub_print_key)
1494 8546 : CALL section_release(sub_print_key)
1495 : ! Intrinsic Bond orbitals
1496 8546 : NULLIFY (sub_print_key)
1497 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1498 : description="Calculate intrinsic bond orbitals using "// &
1499 : "localized MOs in IAO basis.", &
1500 : print_level=high_print_level, common_iter_levels=1, &
1501 8546 : add_last=add_last_numeric, filename="")
1502 :
1503 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1504 : description="Operator to be optimized for orbital localization", &
1505 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1506 : enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), &
1507 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1508 : "Use Pipek-Mezey operator (order 4)", &
1509 : "Use L1 norm"), &
1510 8546 : default_i_val=do_iaoloc_pm2)
1511 8546 : CALL section_add_keyword(sub_print_key, keyword)
1512 8546 : CALL keyword_release(keyword)
1513 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1514 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1515 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1516 : enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), &
1517 : enum_desc=s2a("Don't use energy localization.", &
1518 : "Use orbital energies for localization.", &
1519 : "Use occupation numbers for localization."), &
1520 8546 : default_i_val=do_iaoloc_enone)
1521 8546 : CALL section_add_keyword(sub_print_key, keyword)
1522 8546 : CALL keyword_release(keyword)
1523 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1524 : description="Weight given to energy localization, using f(e_i) function", &
1525 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1526 8546 : default_r_val=0.0_dp, type_of_var=real_t)
1527 8546 : CALL section_add_keyword(sub_print_key, keyword)
1528 8546 : CALL keyword_release(keyword)
1529 :
1530 : ! CHARGE CENTER AND SPREAD
1531 8546 : NULLIFY (subsection)
1532 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1533 : description="Calculation and printing of centers and spreads "// &
1534 : "of localized orbitals.", &
1535 : print_level=high_print_level, common_iter_levels=1, &
1536 8546 : add_last=add_last_numeric, filename="")
1537 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1538 : description="Use Berry phase position operator.", &
1539 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1540 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1541 8546 : CALL section_add_keyword(subsection, keyword)
1542 8546 : CALL keyword_release(keyword)
1543 8546 : CALL section_add_subsection(sub_print_key, subsection)
1544 8546 : CALL section_release(subsection)
1545 : ! IBO_MOLDEN
1546 8546 : NULLIFY (subsection)
1547 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1548 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1549 8546 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1550 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1551 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1552 : usage="NDIGITS {int}", &
1553 8546 : default_i_val=3)
1554 8546 : CALL section_add_keyword(subsection, keyword)
1555 8546 : CALL keyword_release(keyword)
1556 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1557 : description="Representation of Gaussian-type orbitals", &
1558 : default_i_val=gto_spherical, &
1559 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1560 : enum_desc=s2a( &
1561 : "Cartesian Gaussian orbitals. Use with caution", &
1562 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1563 8546 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1564 8546 : CALL section_add_keyword(subsection, keyword)
1565 8546 : CALL keyword_release(keyword)
1566 8546 : CALL section_add_subsection(sub_print_key, subsection)
1567 8546 : CALL section_release(subsection)
1568 : ! IAO_CUBES
1569 8546 : NULLIFY (subsection)
1570 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1571 : description="Controls the printing of the IBO orbitals "// &
1572 : "as *.cube files.", &
1573 : print_level=high_print_level, common_iter_levels=1, &
1574 8546 : add_last=add_last_numeric, filename="")
1575 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1576 : description="The stride (X,Y,Z) used to write the cube file "// &
1577 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1578 : " 1 number valid for all components.", &
1579 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1580 8546 : CALL section_add_keyword(subsection, keyword)
1581 8546 : CALL keyword_release(keyword)
1582 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1583 : description="append the cube files when they already exist", &
1584 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1585 8546 : CALL section_add_keyword(subsection, keyword)
1586 8546 : CALL keyword_release(keyword)
1587 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1588 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1589 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1590 8546 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1591 8546 : CALL section_add_keyword(subsection, keyword)
1592 8546 : CALL keyword_release(keyword)
1593 8546 : CALL section_add_subsection(sub_print_key, subsection)
1594 8546 : CALL section_release(subsection)
1595 8546 : CALL section_add_subsection(print_key, sub_print_key)
1596 8546 : CALL section_release(sub_print_key)
1597 :
1598 8546 : CALL section_add_subsection(section, print_key)
1599 8546 : CALL section_release(print_key)
1600 : ! END OF IAO_ANALYSIS SECTION
1601 :
1602 : !DOS from density matrix
1603 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1604 : description="Controls the printing of the DOS from the density matrix. "// &
1605 : "This allows the calculation of the DOS even in density matrix based "// &
1606 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1607 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1608 : "Hartree-Fock NYI, values will be wrong. "// &
1609 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1610 : "Assumes absence of spin polarization (so far).", &
1611 : print_level=high_print_level, common_iter_levels=3, &
1612 : each_iter_names=s2a("MD"), each_iter_values=(/100/), &
1613 8546 : add_last=add_last_numeric, filename="energy-windows")
1614 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1615 : description="The number of energy windows.", &
1616 : usage="N_WINDOWS 200", &
1617 8546 : default_i_val=100)
1618 8546 : CALL section_add_keyword(print_key, keyword)
1619 8546 : CALL keyword_release(keyword)
1620 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1621 : description="Filtering threshold for sparse matrix operations.", &
1622 : usage="EPS_FILTER 1.0E-6", &
1623 8546 : default_r_val=1.0E-14_dp)
1624 8546 : CALL section_add_keyword(print_key, keyword)
1625 8546 : CALL keyword_release(keyword)
1626 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1627 : description="Restricts the energy windows to states close to the fermi level", &
1628 : usage="RESTRICT_RANGE .TRUE.", &
1629 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1630 8546 : CALL section_add_keyword(print_key, keyword)
1631 8546 : CALL keyword_release(keyword)
1632 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1633 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1634 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1635 : usage="RANGE 1", &
1636 8546 : default_r_val=1.0_dp)
1637 8546 : CALL section_add_keyword(print_key, keyword)
1638 8546 : CALL keyword_release(keyword)
1639 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1640 : description="Print the energy windows to cube files", &
1641 : usage="DENSITY_PROPAGATION .TRUE.", &
1642 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1643 8546 : CALL section_add_keyword(print_key, keyword)
1644 8546 : CALL keyword_release(keyword)
1645 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1646 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1647 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1648 : " 1 number valid for all components.", &
1649 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1650 8546 : CALL section_add_keyword(print_key, keyword)
1651 8546 : CALL keyword_release(keyword)
1652 8546 : CALL section_add_subsection(section, print_key)
1653 8546 : CALL section_release(print_key)
1654 :
1655 : ! Hamiltonian in CSR format
1656 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1657 : description="Write the KS matrix in CSR format into a file.", &
1658 8546 : print_level=debug_print_level, filename="")
1659 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1660 : description="Threshold on the absolute value of the elements to be printed out. "// &
1661 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1662 : "if the block contains at least one non-zero element.", &
1663 : usage="THRESHOLD {real}", &
1664 : repeats=.FALSE., &
1665 8546 : default_r_val=0.0_dp)
1666 8546 : CALL section_add_keyword(print_key, keyword)
1667 8546 : CALL keyword_release(keyword)
1668 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1669 : description="Print only the upper triangular part of the matrix. ", &
1670 : usage="UPPER_TRIANGULAR {logical}", &
1671 : repeats=.FALSE., &
1672 : default_l_val=.FALSE., &
1673 8546 : lone_keyword_l_val=.TRUE.)
1674 8546 : CALL section_add_keyword(print_key, keyword)
1675 8546 : CALL keyword_release(keyword)
1676 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1677 : description="Whether or not to generate the file in a binary format. ", &
1678 : usage="BINARY {logical}", &
1679 : repeats=.FALSE., &
1680 : default_l_val=.FALSE., &
1681 8546 : lone_keyword_l_val=.TRUE.)
1682 8546 : CALL section_add_keyword(print_key, keyword)
1683 8546 : CALL keyword_release(keyword)
1684 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1685 : description="Print the KS matrix in real-space instead of k-space.. ", &
1686 : usage="REAL_SPACE {logical}", &
1687 : repeats=.FALSE., &
1688 : default_l_val=.FALSE., &
1689 8546 : lone_keyword_l_val=.TRUE.)
1690 8546 : CALL section_add_keyword(print_key, keyword)
1691 8546 : CALL keyword_release(keyword)
1692 8546 : CALL section_add_subsection(section, print_key)
1693 8546 : CALL section_release(print_key)
1694 :
1695 : ! Overlap in CSR format
1696 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1697 : description="Write the overlap matrix in CSR format into a file.", &
1698 8546 : print_level=debug_print_level, filename="")
1699 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1700 : description="Threshold on the absolute value of the elements to be printed out. "// &
1701 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1702 : "if the block contains at least one non-zero element.", &
1703 : usage="THRESHOLD {real}", &
1704 : repeats=.FALSE., &
1705 8546 : default_r_val=0.0_dp)
1706 8546 : CALL section_add_keyword(print_key, keyword)
1707 8546 : CALL keyword_release(keyword)
1708 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1709 : description="Print only the upper triangular part of the matrix. ", &
1710 : usage="UPPER_TRIANGULAR {logical}", &
1711 : repeats=.FALSE., &
1712 : default_l_val=.FALSE., &
1713 8546 : lone_keyword_l_val=.TRUE.)
1714 8546 : CALL section_add_keyword(print_key, keyword)
1715 8546 : CALL keyword_release(keyword)
1716 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1717 : description="Whether or not to generate the file in a binary format. ", &
1718 : usage="BINARY {logical}", &
1719 : repeats=.FALSE., &
1720 : default_l_val=.FALSE., &
1721 8546 : lone_keyword_l_val=.TRUE.)
1722 8546 : CALL section_add_keyword(print_key, keyword)
1723 8546 : CALL keyword_release(keyword)
1724 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1725 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1726 : usage="REAL_SPACE {logical}", &
1727 : repeats=.FALSE., &
1728 : default_l_val=.FALSE., &
1729 8546 : lone_keyword_l_val=.TRUE.)
1730 8546 : CALL section_add_keyword(print_key, keyword)
1731 8546 : CALL keyword_release(keyword)
1732 8546 : CALL section_add_subsection(section, print_key)
1733 8546 : CALL section_release(print_key)
1734 :
1735 : ! interaction adjacency matrix
1736 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1737 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1738 : "interaction between atoms (according to overlapping basis functions). The "// &
1739 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1740 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1741 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1742 8546 : print_level=debug_print_level, filename="")
1743 8546 : CALL section_add_subsection(section, print_key)
1744 8546 : CALL section_release(print_key)
1745 :
1746 : ! Xray diffraction
1747 : CALL cp_print_key_section_create( &
1748 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1749 : description="Calculate and print the coherent X-ray "// &
1750 : "diffraction spectrum", &
1751 : print_level=debug_print_level, &
1752 : filename="", &
1753 25638 : citations=(/Krack2000, Krack2002/))
1754 : CALL keyword_create( &
1755 : keyword, __LOCATION__, &
1756 : name="Q_MAX", &
1757 : variants=(/"Q_MAXIMUM"/), &
1758 : description="Maximum Q value calculated for the spectrum", &
1759 : usage="Q_MAX {real}", &
1760 : repeats=.FALSE., &
1761 : n_var=1, &
1762 : type_of_var=real_t, &
1763 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1764 : unit_str="angstrom^-1"), &
1765 17092 : unit_str="angstrom^-1")
1766 8546 : CALL section_add_keyword(print_key, keyword)
1767 8546 : CALL keyword_release(keyword)
1768 8546 : CALL section_add_subsection(section, print_key)
1769 8546 : CALL section_release(print_key)
1770 :
1771 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1772 : description="Calculate and print the electric field gradients "// &
1773 : "at atomic positions", &
1774 : print_level=debug_print_level, &
1775 8546 : filename="__STD_OUT__")
1776 :
1777 : CALL keyword_create(keyword, __LOCATION__, &
1778 : name="INTERPOLATION", &
1779 : description="Use interpolation method from real space grid", &
1780 : usage="INTERPOLATION {logical}", &
1781 : repeats=.FALSE., &
1782 : n_var=1, &
1783 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1784 8546 : CALL section_add_keyword(print_key, keyword)
1785 8546 : CALL keyword_release(keyword)
1786 :
1787 : CALL keyword_create(keyword, __LOCATION__, &
1788 : name="GSPACE_SMOOTHING", &
1789 : description="Use a G-space smoothing function", &
1790 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1791 : repeats=.FALSE., &
1792 : n_var=2, default_r_vals=(/-1._dp, -1._dp/), &
1793 8546 : type_of_var=real_t)
1794 8546 : CALL section_add_keyword(print_key, keyword)
1795 8546 : CALL keyword_release(keyword)
1796 :
1797 : CALL keyword_create(keyword, __LOCATION__, &
1798 : name="DEBUG", &
1799 : description="Print additional debug output", &
1800 : usage="DEBUG {logical}", &
1801 : repeats=.FALSE., &
1802 : n_var=1, &
1803 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1804 8546 : CALL section_add_keyword(print_key, keyword)
1805 8546 : CALL keyword_release(keyword)
1806 :
1807 8546 : CALL create_gspace_interp_section(subsection)
1808 8546 : CALL section_add_subsection(print_key, subsection)
1809 8546 : CALL section_release(subsection)
1810 :
1811 8546 : CALL section_add_subsection(section, print_key)
1812 8546 : CALL section_release(print_key)
1813 :
1814 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1815 : description="Print the two quantities needed in the basis molopt generation:"// &
1816 : " total energy and condition number of the overlap matrix (S matrix)", &
1817 : print_level=debug_print_level, &
1818 8546 : filename="__STD_OUT__")
1819 8546 : CALL section_add_subsection(section, print_key)
1820 8546 : CALL section_release(print_key)
1821 :
1822 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1823 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1824 : " at atomic positions", &
1825 : print_level=debug_print_level, &
1826 8546 : filename="__STD_OUT__")
1827 :
1828 : CALL keyword_create(keyword, __LOCATION__, &
1829 : name="INTERACTION_RADIUS", &
1830 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1831 : usage="INTERACTION_RADIUS radius {real}", &
1832 : repeats=.FALSE., &
1833 : n_var=1, default_r_val=10._dp, &
1834 8546 : type_of_var=real_t)
1835 8546 : CALL section_add_keyword(print_key, keyword)
1836 8546 : CALL keyword_release(keyword)
1837 :
1838 8546 : CALL section_add_subsection(section, print_key)
1839 8546 : CALL section_release(print_key)
1840 :
1841 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1842 : description="Optimize the exponents of the LRI basis set", &
1843 : print_level=low_print_level, &
1844 8546 : filename="OPTIMIZED_LRI_BASIS")
1845 8546 : CALL section_add_subsection(section, print_key)
1846 8546 : CALL section_release(print_key)
1847 :
1848 : CALL cp_print_key_section_create( &
1849 : print_key, __LOCATION__, name="PLUS_U", &
1850 : description="Controls the printing for the DFT+U methods", &
1851 : print_level=high_print_level, &
1852 : filename="__STD_OUT__", &
1853 : each_iter_names=s2a("QS_SCF"), &
1854 : each_iter_values=(/0/), &
1855 25638 : citations=(/Dudarev1997, Dudarev1998/))
1856 8546 : CALL section_add_subsection(section, print_key)
1857 8546 : CALL section_release(print_key)
1858 :
1859 : CALL cp_print_key_section_create( &
1860 : print_key, __LOCATION__, name="CHARGEMOL", &
1861 : description="Write .wfx input file for Chargemol", &
1862 : print_level=debug_print_level + 1, &
1863 : filename="CHARGEMOL", &
1864 8546 : add_last=add_last_numeric)
1865 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1866 : description="Specifies the maximum number of backup copies.", &
1867 : usage="BACKUP_COPIES {int}", &
1868 8546 : default_i_val=1)
1869 8546 : CALL section_add_keyword(print_key, keyword)
1870 8546 : CALL keyword_release(keyword)
1871 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1872 : description="Write information about cell periodicity.", &
1873 : usage="PERIODIC {LOGICAL}", &
1874 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1875 8546 : CALL section_add_keyword(print_key, keyword)
1876 8546 : CALL keyword_release(keyword)
1877 8546 : CALL section_add_subsection(section, print_key)
1878 8546 : CALL section_release(print_key)
1879 :
1880 : CALL cp_print_key_section_create( &
1881 : print_key, __LOCATION__, name="SCCS", &
1882 : description="Controls the printing for the SCCS models", &
1883 : print_level=high_print_level, &
1884 : filename="__STD_OUT__", &
1885 : each_iter_names=s2a("QS_SCF"), &
1886 : each_iter_values=(/0/), &
1887 34184 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1888 :
1889 8546 : NULLIFY (sub_print_key)
1890 :
1891 : CALL cp_print_key_section_create( &
1892 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1893 : description="Controls the printing of the cube files with "// &
1894 : "the norm of the density gradient |∇ρ| "// &
1895 : "used by the SCCS model.", &
1896 : print_level=debug_print_level, &
1897 : filename="", &
1898 : each_iter_names=s2a("QS_SCF"), &
1899 8546 : each_iter_values=(/0/))
1900 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1901 : description="The stride (X,Y,Z) used to write the cube file "// &
1902 : "(larger values result in smaller cube files). You can provide 3 "// &
1903 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1904 : n_var=-1, &
1905 : default_i_vals=(/2, 2, 2/), &
1906 : type_of_var=integer_t, &
1907 8546 : repeats=.FALSE.)
1908 8546 : CALL section_add_keyword(sub_print_key, keyword)
1909 8546 : CALL keyword_release(keyword)
1910 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1911 : description="Append the cube files when they already exist", &
1912 : default_l_val=.FALSE., &
1913 : lone_keyword_l_val=.TRUE., &
1914 8546 : repeats=.FALSE.)
1915 8546 : CALL section_add_keyword(sub_print_key, keyword)
1916 8546 : CALL keyword_release(keyword)
1917 8546 : CALL section_add_subsection(print_key, sub_print_key)
1918 8546 : CALL section_release(sub_print_key)
1919 :
1920 : CALL cp_print_key_section_create( &
1921 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
1922 : description="Controls the printing of the cube files with "// &
1923 : "the dielectric function used by the SCCS model. "// &
1924 : "This function determines the cavity formed by a solute in "// &
1925 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
1926 : print_level=debug_print_level, &
1927 : filename="", &
1928 : each_iter_names=s2a("QS_SCF"), &
1929 : each_iter_values=(/0/), &
1930 34184 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1931 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1932 : description="The stride (X,Y,Z) used to write the cube file "// &
1933 : "(larger values result in smaller cube files). You can provide 3 "// &
1934 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1935 : n_var=-1, &
1936 : default_i_vals=(/2, 2, 2/), &
1937 : type_of_var=integer_t, &
1938 8546 : repeats=.FALSE.)
1939 8546 : CALL section_add_keyword(sub_print_key, keyword)
1940 8546 : CALL keyword_release(keyword)
1941 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1942 : description="Append the cube files when they already exist", &
1943 : default_l_val=.FALSE., &
1944 : lone_keyword_l_val=.TRUE., &
1945 8546 : repeats=.FALSE.)
1946 8546 : CALL section_add_keyword(sub_print_key, keyword)
1947 8546 : CALL keyword_release(keyword)
1948 8546 : CALL section_add_subsection(print_key, sub_print_key)
1949 8546 : CALL section_release(sub_print_key)
1950 :
1951 : CALL cp_print_key_section_create( &
1952 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
1953 : description="Controls the printing of the cube files with the "// &
1954 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
1955 : print_level=debug_print_level, &
1956 : filename="", &
1957 : each_iter_names=s2a("QS_SCF"), &
1958 : each_iter_values=(/0/), &
1959 34184 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1960 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1961 : description="The stride (X,Y,Z) used to write the cube file "// &
1962 : "(larger values result in smaller cube files). You can provide 3 "// &
1963 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1964 : n_var=-1, &
1965 : default_i_vals=(/2, 2, 2/), &
1966 : type_of_var=integer_t, &
1967 8546 : repeats=.FALSE.)
1968 8546 : CALL section_add_keyword(sub_print_key, keyword)
1969 8546 : CALL keyword_release(keyword)
1970 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1971 : description="Append the cube files when they already exist", &
1972 : default_l_val=.FALSE., &
1973 : lone_keyword_l_val=.TRUE., &
1974 8546 : repeats=.FALSE.)
1975 8546 : CALL section_add_keyword(sub_print_key, keyword)
1976 8546 : CALL keyword_release(keyword)
1977 8546 : CALL section_add_subsection(print_key, sub_print_key)
1978 8546 : CALL section_release(sub_print_key)
1979 :
1980 : CALL cp_print_key_section_create( &
1981 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
1982 : description="Controls the printing of the cube files with the "// &
1983 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
1984 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
1985 : print_level=debug_print_level, &
1986 : filename="", &
1987 : each_iter_names=s2a("QS_SCF"), &
1988 : each_iter_values=(/0/), &
1989 34184 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1990 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1991 : description="The stride (X,Y,Z) used to write the cube file "// &
1992 : "(larger values result in smaller cube files). You can provide 3 "// &
1993 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1994 : n_var=-1, &
1995 : default_i_vals=(/2, 2, 2/), &
1996 : type_of_var=integer_t, &
1997 8546 : repeats=.FALSE.)
1998 8546 : CALL section_add_keyword(sub_print_key, keyword)
1999 8546 : CALL keyword_release(keyword)
2000 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2001 : description="Append the cube files when they already exist", &
2002 : default_l_val=.FALSE., &
2003 : lone_keyword_l_val=.TRUE., &
2004 8546 : repeats=.FALSE.)
2005 8546 : CALL section_add_keyword(sub_print_key, keyword)
2006 8546 : CALL keyword_release(keyword)
2007 8546 : CALL section_add_subsection(print_key, sub_print_key)
2008 8546 : CALL section_release(sub_print_key)
2009 :
2010 : CALL cp_print_key_section_create( &
2011 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2012 : description="Controls the printing of the cube files with the "// &
2013 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2014 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2015 : print_level=debug_print_level, &
2016 : filename="", &
2017 : each_iter_names=s2a("QS_SCF"), &
2018 : each_iter_values=(/0/), &
2019 34184 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2020 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2021 : description="The stride (X,Y,Z) used to write the cube file "// &
2022 : "(larger values result in smaller cube files). You can provide 3 "// &
2023 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2024 : n_var=-1, &
2025 : default_i_vals=(/2, 2, 2/), &
2026 : type_of_var=integer_t, &
2027 8546 : repeats=.FALSE.)
2028 8546 : CALL section_add_keyword(sub_print_key, keyword)
2029 8546 : CALL keyword_release(keyword)
2030 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2031 : description="Append the cube files when they already exist", &
2032 : default_l_val=.FALSE., &
2033 : lone_keyword_l_val=.TRUE., &
2034 8546 : repeats=.FALSE.)
2035 8546 : CALL section_add_keyword(sub_print_key, keyword)
2036 8546 : CALL keyword_release(keyword)
2037 8546 : CALL section_add_subsection(print_key, sub_print_key)
2038 8546 : CALL section_release(sub_print_key)
2039 :
2040 8546 : CALL section_add_subsection(section, print_key)
2041 8546 : CALL section_release(print_key)
2042 :
2043 8546 : END SUBROUTINE create_print_dft_section
2044 :
2045 : ! **************************************************************************************************
2046 : !> \brief ...
2047 : !> \param section ...
2048 : !> \author JGH
2049 : ! **************************************************************************************************
2050 8546 : SUBROUTINE create_bandstructure_section(section)
2051 : TYPE(section_type), POINTER :: section
2052 :
2053 : TYPE(keyword_type), POINTER :: keyword
2054 : TYPE(section_type), POINTER :: subsection
2055 :
2056 8546 : CPASSERT(.NOT. ASSOCIATED(section))
2057 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2058 : description="Specifies the k-points used in band structure calculation.", &
2059 8546 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2060 :
2061 8546 : NULLIFY (keyword)
2062 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2063 : description="File name used for band structure", &
2064 : usage="FILE_NAME <filename>", default_c_val="", &
2065 8546 : type_of_var=char_t, n_var=1)
2066 8546 : CALL section_add_keyword(section, keyword)
2067 8546 : CALL keyword_release(keyword)
2068 :
2069 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2070 : variants=(/"ADDED_BANDS"/), &
2071 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2072 17092 : default_i_val=0)
2073 8546 : CALL section_add_keyword(section, keyword)
2074 8546 : CALL keyword_release(keyword)
2075 :
2076 8546 : NULLIFY (subsection)
2077 8546 : CALL create_kpoint_set_section(subsection)
2078 8546 : CALL section_add_subsection(section, subsection)
2079 8546 : CALL section_release(subsection)
2080 :
2081 8546 : END SUBROUTINE create_bandstructure_section
2082 :
2083 : ! **************************************************************************************************
2084 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2085 : !> \param print_key ...
2086 : ! **************************************************************************************************
2087 8546 : SUBROUTINE create_mo_cubes_section(print_key)
2088 : TYPE(section_type), POINTER :: print_key
2089 :
2090 : TYPE(keyword_type), POINTER :: keyword
2091 :
2092 8546 : NULLIFY (keyword)
2093 :
2094 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2095 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2096 : " It can be used during a Real Time calculation to print the MOs."// &
2097 : " In this case, the density corresponding to the time dependent MO is printed"// &
2098 : " instead of the wave-function.", &
2099 8546 : print_level=high_print_level, filename="")
2100 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2101 : description="The stride (X,Y,Z) used to write the cube file "// &
2102 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2103 : " 1 number valid for all components.", &
2104 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2105 8546 : CALL section_add_keyword(print_key, keyword)
2106 8546 : CALL keyword_release(keyword)
2107 :
2108 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2109 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2110 : " Can also be useful in combination with STM calculations", &
2111 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2112 8546 : CALL section_add_keyword(print_key, keyword)
2113 8546 : CALL keyword_release(keyword)
2114 :
2115 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2116 : description="If the printkey is activated controls the number of lumos"// &
2117 : " that are printed and dumped as a cube (-1=all)", &
2118 8546 : default_i_val=0)
2119 8546 : CALL section_add_keyword(print_key, keyword)
2120 8546 : CALL keyword_release(keyword)
2121 : CALL keyword_create( &
2122 : keyword, __LOCATION__, name="nhomo", &
2123 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2124 : " eigenvalues are always all dumped", &
2125 8546 : default_i_val=1)
2126 8546 : CALL section_add_keyword(print_key, keyword)
2127 8546 : CALL keyword_release(keyword)
2128 :
2129 : CALL keyword_create( &
2130 : keyword, __LOCATION__, name="homo_list", &
2131 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2132 : " eigenvalues are always all dumped. It overrides nhomo.", &
2133 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2134 8546 : n_var=-1, repeats=.TRUE.)
2135 8546 : CALL section_add_keyword(print_key, keyword)
2136 8546 : CALL keyword_release(keyword)
2137 :
2138 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2139 : description="append the cube files when they already exist", &
2140 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2141 8546 : CALL section_add_keyword(print_key, keyword)
2142 8546 : CALL keyword_release(keyword)
2143 :
2144 8546 : END SUBROUTINE create_mo_cubes_section
2145 :
2146 : ! **************************************************************************************************
2147 : !> \brief ...
2148 : !> \param print_key ...
2149 : ! **************************************************************************************************
2150 8546 : SUBROUTINE create_dos_section(print_key)
2151 :
2152 : TYPE(section_type), POINTER :: print_key
2153 :
2154 : TYPE(keyword_type), POINTER :: keyword
2155 :
2156 8546 : NULLIFY (keyword)
2157 :
2158 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2159 : description="Print Density of States (DOS) (only available states from SCF)", &
2160 8546 : print_level=debug_print_level, common_iter_levels=1, filename="")
2161 :
2162 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2163 : description="Append the DOS obtained at different iterations to the output file. "// &
2164 : "By default the file is overwritten", &
2165 : usage="APPEND", default_l_val=.FALSE., &
2166 8546 : lone_keyword_l_val=.TRUE.)
2167 8546 : CALL section_add_keyword(print_key, keyword)
2168 8546 : CALL keyword_release(keyword)
2169 :
2170 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2171 : description="Histogramm energy spacing.", &
2172 8546 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2173 8546 : CALL section_add_keyword(print_key, keyword)
2174 8546 : CALL keyword_release(keyword)
2175 :
2176 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2177 : description="Specify the number of digits used to print density and occupation", &
2178 8546 : default_i_val=4)
2179 8546 : CALL section_add_keyword(print_key, keyword)
2180 8546 : CALL keyword_release(keyword)
2181 :
2182 8546 : END SUBROUTINE create_dos_section
2183 :
2184 : ! **************************************************************************************************
2185 : !> \brief ...
2186 : !> \param print_key ...
2187 : ! **************************************************************************************************
2188 25638 : SUBROUTINE create_pdos_section(print_key)
2189 :
2190 : TYPE(section_type), POINTER :: print_key
2191 :
2192 : TYPE(keyword_type), POINTER :: keyword
2193 : TYPE(section_type), POINTER :: subsection
2194 :
2195 25638 : NULLIFY (subsection)
2196 25638 : NULLIFY (keyword)
2197 :
2198 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2199 : description="Print out the DOS projected per kind and per angular momentum ", &
2200 25638 : print_level=debug_print_level, common_iter_levels=1, filename="")
2201 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2202 : description="Print out pdos distinguishing all angular momentum components.", &
2203 : usage="COMPONENTS", default_l_val=.FALSE., &
2204 25638 : lone_keyword_l_val=.TRUE.)
2205 25638 : CALL section_add_keyword(print_key, keyword)
2206 25638 : CALL keyword_release(keyword)
2207 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2208 : description="Append the pdos obtained at different iterations to the pdos output file. "// &
2209 : "By default the file is overwritten", &
2210 : usage="APPEND", default_l_val=.FALSE., &
2211 25638 : lone_keyword_l_val=.TRUE.)
2212 25638 : CALL section_add_keyword(print_key, keyword)
2213 25638 : CALL keyword_release(keyword)
2214 : CALL keyword_create( &
2215 : keyword, __LOCATION__, name="NLUMO", &
2216 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2217 : "CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
2218 25638 : usage="NLUMO integer", default_i_val=0)
2219 25638 : CALL section_add_keyword(print_key, keyword)
2220 25638 : CALL keyword_release(keyword)
2221 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_MO", &
2222 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2223 25638 : usage="OUT_EACH_MO integer", default_i_val=-1)
2224 25638 : CALL section_add_keyword(print_key, keyword)
2225 25638 : CALL keyword_release(keyword)
2226 :
2227 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2228 : description="Controls the printing of local PDOS, projected on subsets"// &
2229 : " of atoms given through lists", &
2230 25638 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2231 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2232 : description="Print out pdos distinguishing all angular momentum components.", &
2233 : usage="COMPONENTS", default_l_val=.FALSE., &
2234 25638 : lone_keyword_l_val=.TRUE.)
2235 25638 : CALL section_add_keyword(subsection, keyword)
2236 25638 : CALL keyword_release(keyword)
2237 :
2238 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2239 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2240 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2241 25638 : n_var=-1, repeats=.TRUE.)
2242 25638 : CALL section_add_keyword(subsection, keyword)
2243 25638 : CALL keyword_release(keyword)
2244 :
2245 25638 : CALL section_add_subsection(print_key, subsection)
2246 25638 : CALL section_release(subsection)
2247 :
2248 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2249 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2250 : " the volume is defined in terms of position with respect to atoms in the lists", &
2251 25638 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2252 :
2253 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2254 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2255 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2256 25638 : n_var=-1, repeats=.TRUE.)
2257 25638 : CALL section_add_keyword(subsection, keyword)
2258 25638 : CALL keyword_release(keyword)
2259 :
2260 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2261 : description="range of positions in Cartesian direction x: all grid points within "// &
2262 : "this range from at least one atom of the list are considered", &
2263 25638 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2264 25638 : CALL section_add_keyword(subsection, keyword)
2265 25638 : CALL keyword_release(keyword)
2266 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2267 : description="range of positions in Cartesian direction y: all grid points within "// &
2268 : "this range from at least one atom of the list are considered", &
2269 25638 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2270 25638 : CALL section_add_keyword(subsection, keyword)
2271 25638 : CALL keyword_release(keyword)
2272 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2273 : description="range of positions in Cartesian direction z: all grid points within "// &
2274 : "this range from at least one atom of the list are considered", &
2275 25638 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2276 25638 : CALL section_add_keyword(subsection, keyword)
2277 25638 : CALL keyword_release(keyword)
2278 :
2279 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2280 : description="only project states with the eigenvalues in the given interval. "// &
2281 : "Default is all states.", &
2282 25638 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2283 25638 : CALL section_add_keyword(subsection, keyword)
2284 25638 : CALL keyword_release(keyword)
2285 :
2286 25638 : CALL section_add_subsection(print_key, subsection)
2287 25638 : CALL section_release(subsection)
2288 :
2289 25638 : END SUBROUTINE create_pdos_section
2290 :
2291 : ! **************************************************************************************************
2292 : !> \brief ...
2293 : !> \param print_key ...
2294 : ! **************************************************************************************************
2295 8546 : SUBROUTINE create_wannier_section(print_key)
2296 :
2297 : TYPE(section_type), POINTER :: print_key
2298 :
2299 : TYPE(keyword_type), POINTER :: keyword
2300 :
2301 8546 : NULLIFY (keyword)
2302 :
2303 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2304 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2305 8546 : print_level=debug_print_level, common_iter_levels=1, filename="")
2306 :
2307 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2308 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2309 : usage="SEED_NAME filename", default_c_val="wannier90", &
2310 8546 : n_var=1, type_of_var=char_t)
2311 8546 : CALL section_add_keyword(print_key, keyword)
2312 8546 : CALL keyword_release(keyword)
2313 :
2314 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2315 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2316 8546 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t)
2317 8546 : CALL section_add_keyword(print_key, keyword)
2318 8546 : CALL keyword_release(keyword)
2319 :
2320 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2321 : variants=(/"ADDED_BANDS"/), &
2322 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2323 17092 : default_i_val=0)
2324 8546 : CALL section_add_keyword(print_key, keyword)
2325 8546 : CALL keyword_release(keyword)
2326 :
2327 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2328 : description="List of Bands excluded in the Wannier calculation.", &
2329 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2330 8546 : type_of_var=integer_t)
2331 8546 : CALL section_add_keyword(print_key, keyword)
2332 8546 : CALL keyword_release(keyword)
2333 :
2334 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2335 : description="Number of Wannier functions to be calculated. ", &
2336 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2337 8546 : repeats=.TRUE., type_of_var=integer_t)
2338 8546 : CALL section_add_keyword(print_key, keyword)
2339 8546 : CALL keyword_release(keyword)
2340 :
2341 8546 : END SUBROUTINE create_wannier_section
2342 :
2343 : ! **************************************************************************************************
2344 : !> \brief ...
2345 : !> \param print_key ...
2346 : ! **************************************************************************************************
2347 8546 : SUBROUTINE create_stm_section(print_key)
2348 : TYPE(section_type), POINTER :: print_key
2349 :
2350 : TYPE(keyword_type), POINTER :: keyword
2351 :
2352 8546 : NULLIFY (keyword)
2353 :
2354 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2355 : description="Controls the printing of cubes for the generation of STM images.", &
2356 8546 : print_level=debug_print_level, filename="")
2357 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2358 : description="The stride (X,Y,Z) used to write the cube file "// &
2359 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2360 : " 1 number valid for all components.", &
2361 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2362 8546 : CALL section_add_keyword(print_key, keyword)
2363 8546 : CALL keyword_release(keyword)
2364 :
2365 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2366 : description="If the printkey is activated controls the number of additional lumos"// &
2367 : " that are computed to be able to reproduce STM images obtained"// &
2368 : " from positive bias (imaging unoccupied states)", &
2369 8546 : default_i_val=0)
2370 8546 : CALL section_add_keyword(print_key, keyword)
2371 8546 : CALL keyword_release(keyword)
2372 :
2373 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2374 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2375 : "Orbital densities are summed according to the bias energy. "// &
2376 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2377 : "While positive values sum states in the range [EF,EF+bias[. "// &
2378 : "If positive biases are used, sufficiently many unoccupied stated "// &
2379 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2380 8546 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
2381 8546 : CALL section_add_keyword(print_key, keyword)
2382 8546 : CALL keyword_release(keyword)
2383 :
2384 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2385 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2386 : repeats=.TRUE., &
2387 : default_i_val=orb_s, &
2388 : usage="TH_TORB s dz2", &
2389 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2390 : enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), &
2391 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2392 8546 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2393 8546 : CALL section_add_keyword(print_key, keyword)
2394 8546 : CALL keyword_release(keyword)
2395 :
2396 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2397 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2398 : " with STS experiments, where specific energy ranges are addressed, here"// &
2399 : " one can set a different reference energy."// &
2400 : " The energy range is anyway controlled by the BIAS", &
2401 8546 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2402 8546 : CALL section_add_keyword(print_key, keyword)
2403 8546 : CALL keyword_release(keyword)
2404 :
2405 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2406 : description="append the cube files when they already exist", &
2407 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2408 8546 : CALL section_add_keyword(print_key, keyword)
2409 8546 : CALL keyword_release(keyword)
2410 :
2411 8546 : END SUBROUTINE create_stm_section
2412 :
2413 : ! **************************************************************************************************
2414 : !> \brief ...
2415 : !> \param section ...
2416 : ! **************************************************************************************************
2417 8546 : SUBROUTINE create_wfn_mix_section(section)
2418 :
2419 : TYPE(section_type), POINTER :: section
2420 :
2421 : TYPE(keyword_type), POINTER :: keyword
2422 : TYPE(section_type), POINTER :: subsection
2423 :
2424 8546 : NULLIFY (subsection)
2425 8546 : NULLIFY (keyword)
2426 :
2427 8546 : CPASSERT(.NOT. ASSOCIATED(section))
2428 :
2429 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2430 : description="A section that allows manipulation of the MO coeffs, "// &
2431 : "e.g. for changing a ground state into an excited state. "// &
2432 : "Starting from a copy of the original MOs, changes can be made "// &
2433 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2434 : "This method is called after an SCF optimization or before an RTP run if "// &
2435 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2436 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2437 : "INITIAL_WFN=RESTART_WFN.", &
2438 8546 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2439 :
2440 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2441 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2442 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2443 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2444 : "keyword is not used.", &
2445 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2446 8546 : CALL section_add_keyword(section, keyword)
2447 8546 : CALL keyword_release(keyword)
2448 :
2449 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2450 : description="Update a result MO with with a linear combination of original MOs."// &
2451 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2452 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2453 8546 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2454 :
2455 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2456 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2457 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2458 8546 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2459 8546 : CALL section_add_keyword(subsection, keyword)
2460 8546 : CALL keyword_release(keyword)
2461 :
2462 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2463 : description="Specifies the MO according to "// &
2464 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2465 : "of MARK_STATES in MOLECULAR_STATES", &
2466 8546 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2467 8546 : CALL section_add_keyword(subsection, keyword)
2468 8546 : CALL keyword_release(keyword)
2469 :
2470 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2471 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2472 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2473 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2474 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2475 8546 : CALL section_add_keyword(subsection, keyword)
2476 8546 : CALL keyword_release(keyword)
2477 :
2478 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2479 : description="Spin of the MO (y) to be modified.", &
2480 : enum_c_vals=s2a("Alpha", "Beta"), &
2481 : enum_i_vals=(/1, 2/), & ! direct index in array
2482 : default_i_val=1, &
2483 8546 : enum_desc=s2a("Majority spin", "Minority spin"))
2484 8546 : CALL section_add_keyword(subsection, keyword)
2485 8546 : CALL keyword_release(keyword)
2486 :
2487 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2488 : description="Scaling factor of the result variable (a).", &
2489 8546 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2490 8546 : CALL section_add_keyword(subsection, keyword)
2491 8546 : CALL keyword_release(keyword)
2492 :
2493 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2494 : description="Index of the original MO (x). "// &
2495 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2496 : "the highest MO and to 3 for the highest MO-2. "// &
2497 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2498 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2499 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2500 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2501 : "Do not set to zero or negative values.", &
2502 8546 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2503 8546 : CALL section_add_keyword(subsection, keyword)
2504 8546 : CALL keyword_release(keyword)
2505 :
2506 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2507 : description="Specifies the MO according to "// &
2508 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2509 : "of MARK_STATES in MOLECULAR_STATES", &
2510 8546 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2511 8546 : CALL section_add_keyword(subsection, keyword)
2512 8546 : CALL keyword_release(keyword)
2513 :
2514 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2515 : description="Spin of the MO (x) to be modified.", &
2516 : enum_c_vals=s2a("Alpha", "Beta"), &
2517 : enum_i_vals=(/1, 2/), & ! direct index in array
2518 : default_i_val=1, &
2519 8546 : enum_desc=s2a("Majority spin", "Minority spin"))
2520 8546 : CALL section_add_keyword(subsection, keyword)
2521 8546 : CALL keyword_release(keyword)
2522 :
2523 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2524 : description="Scaling factor of the original variable (b).", &
2525 8546 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2526 8546 : CALL section_add_keyword(subsection, keyword)
2527 8546 : CALL keyword_release(keyword)
2528 :
2529 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2530 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2531 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2532 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2533 : usage="ORIG_TYPE OCCUPIED", &
2534 : default_i_val=wfn_mix_orig_occ, &
2535 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2536 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2537 : "The original MO is taken from the result of additional MOs calculated a "// &
2538 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2539 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2540 : "ORIG_EXT_FILE_NAME to define its name."), &
2541 8546 : enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
2542 8546 : CALL section_add_keyword(subsection, keyword)
2543 8546 : CALL keyword_release(keyword)
2544 :
2545 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2546 : description="Name of the wavefunction file to read the original MO from. "// &
2547 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2548 : "If no file is specified, the run will crash. "// &
2549 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2550 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2551 : "from the SCF cycle.", &
2552 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2553 8546 : default_lc_val="EMPTY")
2554 8546 : CALL section_add_keyword(subsection, keyword)
2555 8546 : CALL keyword_release(keyword)
2556 :
2557 8546 : CALL section_add_subsection(section, subsection)
2558 8546 : CALL section_release(subsection)
2559 :
2560 8546 : END SUBROUTINE create_wfn_mix_section
2561 :
2562 : ! **************************************************************************************************
2563 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2564 : !> \param section the section to be created
2565 : !> \par History
2566 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2567 : !> \author Mohammad Hossein Bani-Hashemian
2568 : ! **************************************************************************************************
2569 8546 : SUBROUTINE create_implicit_psolver_section(section)
2570 : TYPE(section_type), POINTER :: section
2571 :
2572 : TYPE(keyword_type), POINTER :: keyword
2573 : TYPE(section_type), POINTER :: print_key
2574 :
2575 8546 : CPASSERT(.NOT. ASSOCIATED(section))
2576 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2577 : description="Controls printing of cube files for data from the implicit "// &
2578 : "(generalized) Poisson solver.", &
2579 : citations=(/BaniHashemian2016/), &
2580 17092 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2581 :
2582 8546 : NULLIFY (keyword, print_key)
2583 :
2584 : ! dielectric constant function
2585 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2586 : description="Controls the printing of a cube file with dielectric constant from "// &
2587 : "the implicit (generalized) Poisson solver.", &
2588 8546 : print_level=high_print_level, filename="")
2589 :
2590 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2591 : description="The stride (X,Y,Z) used to write the cube file "// &
2592 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2593 : " 1 number valid for all components.", &
2594 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2595 8546 : CALL section_add_keyword(print_key, keyword)
2596 8546 : CALL keyword_release(keyword)
2597 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2598 : description="append the cube files when they already exist", &
2599 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2600 8546 : CALL section_add_keyword(print_key, keyword)
2601 8546 : CALL keyword_release(keyword)
2602 :
2603 8546 : CALL section_add_subsection(section, print_key)
2604 8546 : CALL section_release(print_key)
2605 :
2606 : ! dirichlet type constraints
2607 : CALL cp_print_key_section_create( &
2608 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2609 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2610 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2611 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2612 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2613 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2614 : " switched off.", &
2615 8546 : print_level=high_print_level, filename="")
2616 :
2617 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2618 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2619 : "generates cube files as many as the total number of tiles.", &
2620 : usage="TILE_CUBES <logical>", &
2621 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2622 8546 : CALL section_add_keyword(print_key, keyword)
2623 8546 : CALL keyword_release(keyword)
2624 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2625 : description="The stride (X,Y,Z) used to write the cube file "// &
2626 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2627 : " 1 number valid for all components.", &
2628 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2629 8546 : CALL section_add_keyword(print_key, keyword)
2630 8546 : CALL keyword_release(keyword)
2631 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2632 : description="append the cube files when they already exist", &
2633 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2634 8546 : CALL section_add_keyword(print_key, keyword)
2635 8546 : CALL keyword_release(keyword)
2636 :
2637 8546 : CALL section_add_subsection(section, print_key)
2638 8546 : CALL section_release(print_key)
2639 :
2640 : ! charge introduced by Lagrange multipliers
2641 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2642 : description="Controls the printing of cube files with penalty charges induced to "// &
2643 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2644 8546 : print_level=high_print_level, filename="")
2645 :
2646 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2647 : description="The stride (X,Y,Z) used to write the cube file "// &
2648 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2649 : " 1 number valid for all components.", &
2650 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2651 8546 : CALL section_add_keyword(print_key, keyword)
2652 8546 : CALL keyword_release(keyword)
2653 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2654 : description="append the cube files when they already exist", &
2655 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2656 8546 : CALL section_add_keyword(print_key, keyword)
2657 8546 : CALL keyword_release(keyword)
2658 :
2659 8546 : CALL section_add_subsection(section, print_key)
2660 8546 : CALL section_release(print_key)
2661 :
2662 8546 : END SUBROUTINE create_implicit_psolver_section
2663 :
2664 : ! **************************************************************************************************
2665 : !> \brief creates the interpolation section for the periodic QM/MM
2666 : !> \param section ...
2667 : !> \author tlaino
2668 : ! **************************************************************************************************
2669 8546 : SUBROUTINE create_gspace_interp_section(section)
2670 : TYPE(section_type), POINTER :: section
2671 :
2672 : TYPE(keyword_type), POINTER :: keyword
2673 : TYPE(section_type), POINTER :: print_key
2674 :
2675 8546 : CPASSERT(.NOT. ASSOCIATED(section))
2676 : CALL section_create(section, __LOCATION__, name="interpolator", &
2677 : description="controls the interpolation for the G-space term", &
2678 8546 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2679 :
2680 8546 : NULLIFY (keyword, print_key)
2681 :
2682 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2683 : description="the approximate inverse to use to get the starting point"// &
2684 : " for the linear solver of the spline3 methods", &
2685 : usage="kind spline3", &
2686 : default_i_val=precond_spl3_aint, &
2687 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2688 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2689 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2690 8546 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2691 8546 : CALL section_add_keyword(section, keyword)
2692 8546 : CALL keyword_release(keyword)
2693 :
2694 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2695 : description="The preconditioner used"// &
2696 : " for the linear solver of the spline3 methods", &
2697 : usage="kind spline3", &
2698 : default_i_val=precond_spl3_3, &
2699 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2700 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2701 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2702 8546 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2703 8546 : CALL section_add_keyword(section, keyword)
2704 8546 : CALL keyword_release(keyword)
2705 :
2706 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2707 : description="accuracy on the solution for spline3 the interpolators", &
2708 8546 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2709 8546 : CALL section_add_keyword(section, keyword)
2710 8546 : CALL keyword_release(keyword)
2711 :
2712 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2713 : description="accuracy on the residual for spline3 the interpolators", &
2714 8546 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2715 8546 : CALL section_add_keyword(section, keyword)
2716 8546 : CALL keyword_release(keyword)
2717 :
2718 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2719 : variants=(/'maxiter'/), &
2720 : description="the maximum number of iterations", &
2721 17092 : usage="max_iter 200", default_i_val=100)
2722 8546 : CALL section_add_keyword(section, keyword)
2723 8546 : CALL keyword_release(keyword)
2724 :
2725 8546 : NULLIFY (print_key)
2726 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2727 : description="if convergence information about the linear solver"// &
2728 : " of the spline methods should be printed", &
2729 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2730 : each_iter_values=(/10/), filename="__STD_OUT__", &
2731 8546 : add_last=add_last_numeric)
2732 8546 : CALL section_add_subsection(section, print_key)
2733 8546 : CALL section_release(print_key)
2734 :
2735 8546 : END SUBROUTINE create_gspace_interp_section
2736 :
2737 : END MODULE input_cp2k_print_dft
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