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 9190 : 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 9190 : CPASSERT(.NOT. ASSOCIATED(section))
190 : CALL section_create(section, __LOCATION__, name="PRINT", &
191 : description="Section of possible print options in DFT code.", &
192 9190 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
193 :
194 9190 : 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 9190 : print_level=silent_print_level, filename="__STD_OUT__")
199 9190 : CALL section_add_subsection(section, print_key)
200 9190 : 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 9190 : print_level=high_print_level, filename="LOCAL_BASIS_SETS")
205 9190 : CALL section_add_subsection(section, print_key)
206 9190 : 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 9190 : print_level=high_print_level, filename="__STD_OUT__")
211 9190 : CALL section_add_subsection(section, print_key)
212 9190 : 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 9190 : 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 9190 : default_i_val=6)
221 9190 : CALL section_add_keyword(print_key, keyword)
222 9190 : CALL keyword_release(keyword)
223 :
224 9190 : CALL section_add_subsection(section, print_key)
225 9190 : 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 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
237 9190 : CALL section_add_keyword(print_key, keyword)
238 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
247 9190 : CALL section_add_keyword(print_key, keyword)
248 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
257 9190 : CALL section_add_keyword(print_key, keyword)
258 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
266 9190 : CALL section_add_keyword(print_key, keyword)
267 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
276 9190 : CALL section_add_keyword(print_key, keyword)
277 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
285 9190 : CALL section_add_keyword(print_key, keyword)
286 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
294 9190 : CALL section_add_keyword(print_key, keyword)
295 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
304 9190 : CALL section_add_keyword(print_key, keyword)
305 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
314 9190 : CALL section_add_keyword(print_key, keyword)
315 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
323 9190 : CALL section_add_keyword(print_key, keyword)
324 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
332 9190 : CALL section_add_keyword(print_key, keyword)
333 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
340 9190 : CALL section_add_keyword(print_key, keyword)
341 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
349 9190 : CALL section_add_keyword(print_key, keyword)
350 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
358 9190 : CALL section_add_keyword(print_key, keyword)
359 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
367 9190 : CALL section_add_keyword(print_key, keyword)
368 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
376 9190 : CALL section_add_keyword(print_key, keyword)
377 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
385 9190 : CALL section_add_keyword(print_key, keyword)
386 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
394 9190 : CALL section_add_keyword(print_key, keyword)
395 9190 : 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 9190 : lone_keyword_l_val=.TRUE.)
403 9190 : CALL section_add_keyword(print_key, keyword)
404 9190 : CALL keyword_release(keyword)
405 :
406 9190 : CALL section_add_subsection(section, print_key)
407 9190 : 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 9190 : print_level=high_print_level, filename="__STD_OUT__")
413 9190 : CALL section_add_subsection(section, print_key)
414 9190 : 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 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
422 9190 : CALL section_add_keyword(print_key, keyword)
423 9190 : 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 9190 : default_i_val=6)
427 9190 : CALL section_add_keyword(print_key, keyword)
428 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
432 9190 : CALL section_add_keyword(print_key, keyword)
433 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
437 9190 : CALL section_add_keyword(print_key, keyword)
438 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
443 9190 : CALL section_add_keyword(print_key, keyword)
444 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
448 9190 : CALL section_add_keyword(print_key, keyword)
449 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
455 9190 : CALL section_add_keyword(print_key, keyword)
456 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 9190 : CALL section_add_keyword(print_key, keyword)
461 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
465 9190 : CALL section_add_keyword(print_key, keyword)
466 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
470 9190 : CALL section_add_keyword(print_key, keyword)
471 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 9190 : CALL section_add_keyword(print_key, keyword)
477 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 9190 : CALL section_add_keyword(print_key, keyword)
483 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
488 9190 : CALL section_add_keyword(print_key, keyword)
489 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
493 9190 : CALL section_add_keyword(print_key, keyword)
494 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
498 9190 : CALL section_add_keyword(print_key, keyword)
499 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
503 9190 : CALL section_add_keyword(print_key, keyword)
504 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
508 9190 : CALL section_add_keyword(print_key, keyword)
509 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
513 9190 : CALL section_add_keyword(print_key, keyword)
514 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
519 9190 : CALL section_add_keyword(print_key, keyword)
520 9190 : CALL keyword_release(keyword)
521 9190 : CALL section_add_subsection(section, print_key)
522 9190 : 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 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
536 9190 : CALL section_add_keyword(print_key, keyword)
537 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
542 9190 : CALL section_add_keyword(print_key, keyword)
543 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
548 9190 : CALL section_add_keyword(print_key, keyword)
549 9190 : 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 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 9190 : CALL section_add_keyword(print_key, keyword)
555 9190 : 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 36760 : usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
564 9190 : CALL section_add_keyword(print_key, keyword)
565 9190 : 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 9190 : default_i_val=6)
569 9190 : CALL section_add_keyword(print_key, keyword)
570 9190 : 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 9190 : usage="MO_INDEX_RANGE 10 15")
581 9190 : CALL section_add_keyword(print_key, keyword)
582 9190 : CALL keyword_release(keyword)
583 9190 : CALL section_add_subsection(section, print_key)
584 9190 : 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 9190 : 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 9190 : default_i_val=3)
593 9190 : CALL section_add_keyword(print_key, keyword)
594 9190 : 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 9190 : enum_i_vals=(/gto_cartesian, gto_spherical/))
603 9190 : CALL section_add_keyword(print_key, keyword)
604 9190 : CALL keyword_release(keyword)
605 9190 : CALL section_add_subsection(section, print_key)
606 9190 : CALL section_release(print_key)
607 :
608 9190 : CALL create_mo_cubes_section(print_key)
609 9190 : CALL section_add_subsection(section, print_key)
610 9190 : CALL section_release(print_key)
611 :
612 9190 : CALL create_stm_section(print_key)
613 9190 : CALL section_add_subsection(section, print_key)
614 9190 : CALL section_release(print_key)
615 :
616 9190 : CALL create_wfn_mix_section(subsection)
617 9190 : CALL section_add_subsection(section, subsection)
618 9190 : CALL section_release(subsection)
619 :
620 : CALL section_create(subsection, __LOCATION__, name="TREXIO", &
621 : description="Write a TREXIO file to disk.", &
622 9190 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
623 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
624 : description="Body of Filename for the trexio file.", &
625 : usage="FILENAME {name}", default_c_val="TREXIO", &
626 9190 : type_of_var=char_t)
627 9190 : CALL section_add_keyword(subsection, keyword)
628 9190 : CALL keyword_release(keyword)
629 : CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
630 : description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
631 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
632 9190 : CALL section_add_keyword(subsection, keyword)
633 9190 : CALL keyword_release(keyword)
634 9190 : CALL section_add_subsection(section, subsection)
635 9190 : CALL section_release(subsection)
636 :
637 : CALL section_create(subsection, __LOCATION__, name="GAPW", &
638 : description="Controls the printing of some gapw related information (debug).", &
639 9190 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
640 : CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
641 : description="If the printkey is activated controls if information on"// &
642 : " the projectors is printed.", &
643 9190 : print_level=debug_print_level, filename="__STD_OUT__")
644 9190 : CALL section_add_subsection(subsection, print_key)
645 9190 : CALL section_release(print_key)
646 : CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
647 : description="If the printkey is activated controls if information on rho0 is printed.", &
648 9190 : print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
649 9190 : CALL section_add_subsection(subsection, print_key)
650 9190 : CALL section_release(print_key)
651 9190 : CALL section_add_subsection(section, subsection)
652 9190 : CALL section_release(subsection)
653 :
654 : CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
655 : description="Controls the printing of dft control parameters.", &
656 9190 : print_level=medium_print_level, filename="__STD_OUT__")
657 9190 : CALL section_add_subsection(section, print_key)
658 9190 : CALL section_release(print_key)
659 :
660 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
661 : description="Controls the printing of kpoint information.", &
662 9190 : print_level=medium_print_level, filename="__STD_OUT__")
663 9190 : CALL section_add_subsection(section, print_key)
664 9190 : CALL section_release(print_key)
665 :
666 9190 : NULLIFY (subsection)
667 9190 : CALL create_bandstructure_section(subsection)
668 9190 : CALL section_add_subsection(section, subsection)
669 9190 : CALL section_release(subsection)
670 :
671 : CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
672 : description="Controls the checking and printing of an estimate "// &
673 : "of the overlap matrix condition number", &
674 9190 : print_level=debug_print_level, filename="__STD_OUT__")
675 : CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
676 : description="Calculate an estimate of the 1-norm condition number", &
677 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
678 9190 : CALL section_add_keyword(print_key, keyword)
679 9190 : CALL keyword_release(keyword)
680 : CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
681 : description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
682 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
683 9190 : CALL section_add_keyword(print_key, keyword)
684 9190 : CALL keyword_release(keyword)
685 : CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
686 : description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
687 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
688 9190 : CALL section_add_keyword(print_key, keyword)
689 9190 : CALL keyword_release(keyword)
690 9190 : CALL section_add_subsection(section, print_key)
691 9190 : CALL section_release(print_key)
692 :
693 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
694 : description="Controls the printing of cube files with "// &
695 : "the electronic density and, for LSD calculations, the spin density.", &
696 9190 : print_level=high_print_level, filename="")
697 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
698 : description="The stride (X,Y,Z) used to write the cube file "// &
699 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
700 : " 1 number valid for all components.", &
701 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
702 9190 : CALL section_add_keyword(print_key, keyword)
703 9190 : CALL keyword_release(keyword)
704 :
705 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
706 : description="Which parts of the density to include. In GAPW the electronic density "// &
707 : "is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
708 : "is to approximate the hard density as a spherical gaussian and to print the smooth "// &
709 : "density accurately. This avoids potential artefacts originating from the hard density. "// &
710 : "If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
711 : "but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
712 : "soft density being printed. In GPW these options have no effect and the cube file will "// &
713 : "only contain the valence electron density.", &
714 : usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
715 : enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
716 : enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
717 : "Print (hard+soft) density. Only has an effect "// &
718 : "if PAW atoms are present. NOTE: The total "// &
719 : "in real space might exhibit unphysical features "// &
720 : "like spikes due to the finite and thus "// &
721 : "truncated g vector", &
722 : "Print only the soft density"), &
723 : enum_i_vals=(/e_dens_total_hard_approx, &
724 : e_dens_total_density, &
725 : e_dens_soft_density/), &
726 9190 : default_i_val=e_dens_total_hard_approx)
727 9190 : CALL section_add_keyword(print_key, keyword)
728 9190 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
731 : description="append the cube files when they already exist", &
732 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
733 9190 : CALL section_add_keyword(print_key, keyword)
734 9190 : CALL keyword_release(keyword)
735 :
736 : CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
737 : description="It activates the print out of exponents and coefficients for the"// &
738 : " Gaussian expansion of the core densities, based on atom calculations for each kind."// &
739 : " The resulting core dansities are needed to compute the form factors."// &
740 : " If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
741 : " by fitting the difference between local-fhard and local-soft density for each atom."// &
742 : " In this case the keyword SOFT_DENSITY is enabled.", &
743 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
744 9190 : CALL section_add_keyword(print_key, keyword)
745 9190 : CALL keyword_release(keyword)
746 :
747 : CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
748 : description="Number of Gaussian functions used in the expansion of atomic (core) density", &
749 9190 : usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
750 9190 : CALL section_add_keyword(print_key, keyword)
751 9190 : CALL keyword_release(keyword)
752 :
753 9190 : CALL section_add_subsection(section, print_key)
754 9190 : CALL section_release(print_key)
755 :
756 : CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
757 : description="Controls printing of cube files with "// &
758 : "the total density (electrons+atomic core). Note that "// &
759 : "the value of the total density is positive where the "// &
760 : "electron density dominates and negative where the core is. "// &
761 : "When GPW is enabled this will simply print the combined density "// &
762 : "of the valence electrons and charge-balanced core. In GAPW the "// &
763 : "electronic density (hard+soft plus a correction term) is printed "// &
764 : "together with the charge-balanced core density to produce a complete "// &
765 : "representation of the total density.", &
766 9190 : print_level=high_print_level, filename="")
767 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
768 : description="The stride (X,Y,Z) used to write the cube file "// &
769 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
770 : " 1 number valid for all components.", &
771 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
772 9190 : CALL section_add_keyword(print_key, keyword)
773 9190 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
776 : description="append the cube files when they already exist", &
777 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
778 9190 : CALL section_add_keyword(print_key, keyword)
779 9190 : CALL keyword_release(keyword)
780 :
781 9190 : CALL section_add_subsection(section, print_key)
782 9190 : CALL section_release(print_key)
783 :
784 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
785 : description="Controls the printing of a cube file with eletrostatic"// &
786 : " potential generated by the total density (electrons+ions). It is"// &
787 : " valid only for QS with GPW formalism."// &
788 : " Note that by convention the potential has opposite sign than the expected physical one.", &
789 9190 : print_level=high_print_level, filename="")
790 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
791 : description="The stride (X,Y,Z) used to write the cube file "// &
792 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
793 : " 1 number valid for all components.", &
794 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
795 9190 : CALL section_add_keyword(print_key, keyword)
796 9190 : CALL keyword_release(keyword)
797 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
798 : description="append the cube files when they already exist", &
799 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
800 9190 : CALL section_add_keyword(print_key, keyword)
801 9190 : CALL keyword_release(keyword)
802 :
803 9190 : CALL section_add_subsection(section, print_key)
804 9190 : CALL section_release(print_key)
805 :
806 : CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
807 : description="Controls the printing of a cube file with external"// &
808 : " potential from the DFT%EXTERNAL_POTENTIAL section only.", &
809 9190 : print_level=high_print_level, filename="")
810 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
811 : description="The stride (X,Y,Z) used to write the cube file "// &
812 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
813 : " 1 number valid for all components.", &
814 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
815 9190 : CALL section_add_keyword(print_key, keyword)
816 9190 : CALL keyword_release(keyword)
817 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
818 : description="append the cube files when they already exist", &
819 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
820 9190 : CALL section_add_keyword(print_key, keyword)
821 9190 : CALL keyword_release(keyword)
822 :
823 9190 : CALL section_add_subsection(section, print_key)
824 9190 : CALL section_release(print_key)
825 :
826 : ! Output of BQB volumetric files
827 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
828 : description="Controls the output of the electron density to the losslessly"// &
829 : " compressed BQB file format, see [Brehm2018]"// &
830 : " (via LibBQB see <https://brehm-research.de/bqb>)."// &
831 : " Currently does not work with changing cell vector (NpT ensemble).", &
832 : print_level=debug_print_level + 1, filename="", &
833 18380 : citations=(/Brehm2018/))
834 :
835 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
836 : description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
837 9190 : usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
838 9190 : CALL section_add_keyword(print_key, keyword)
839 9190 : CALL keyword_release(keyword)
840 :
841 : CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
842 : description="Stores the step number and simulation time in the comment line of each BQB"// &
843 : " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
844 9190 : usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
845 9190 : CALL section_add_keyword(print_key, keyword)
846 9190 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
849 : description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
850 : " whether the volumetric data exactly matches, and aborts the run if not so.", &
851 9190 : usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
852 9190 : CALL section_add_keyword(print_key, keyword)
853 9190 : CALL keyword_release(keyword)
854 :
855 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
856 : description="Specify this keyword to overwrite the output BQB file if"// &
857 : " it already exists. By default, the data is appended to an existing file.", &
858 9190 : usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
859 9190 : CALL section_add_keyword(print_key, keyword)
860 9190 : CALL keyword_release(keyword)
861 :
862 : CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
863 : description="Controls how many previous steps are taken into account for extrapolation in"// &
864 : " compression. Use a value of 1 to compress the frames independently.", &
865 9190 : usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
866 9190 : CALL section_add_keyword(print_key, keyword)
867 9190 : CALL keyword_release(keyword)
868 :
869 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
870 : description="Allows to supply previously optimized compression parameters via a"// &
871 : " parameter key (alphanumeric character sequence starting with 'at')."// &
872 : " Just leave away the 'at' sign here, because CP2k will otherwise"// &
873 : " assume it is a variable name in the input", &
874 9190 : usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
875 9190 : CALL section_add_keyword(print_key, keyword)
876 9190 : CALL keyword_release(keyword)
877 :
878 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
879 : description="Controls the time spent to optimize the parameters for compression efficiency.", &
880 : usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
881 : default_i_val=bqb_opt_quick, &
882 : enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
883 : enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
884 : "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
885 9190 : enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
886 9190 : CALL section_add_keyword(print_key, keyword)
887 9190 : CALL keyword_release(keyword)
888 :
889 9190 : CALL section_add_subsection(section, print_key)
890 9190 : CALL section_release(print_key)
891 :
892 : ! Voronoi Integration via LibVori
893 9190 : CALL create_print_voronoi_section(print_key)
894 9190 : CALL section_add_subsection(section, print_key)
895 9190 : CALL section_release(print_key)
896 :
897 : ! cube files for data generated by the implicit (generalized) Poisson solver
898 9190 : CALL create_implicit_psolver_section(subsection)
899 9190 : CALL section_add_subsection(section, subsection)
900 9190 : CALL section_release(subsection)
901 :
902 : ! ZMP adding the print section for the v_xc cube
903 : CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
904 : description="Controls the printing of a cube file with xc"// &
905 : " potential generated by the ZMP method (for the moment). It is"// &
906 : " valid only for QS with GPW formalism .", &
907 9190 : print_level=high_print_level, filename="")
908 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
909 : description="The stride (X,Y,Z) used to write the cube file "// &
910 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
911 : " 1 number valid for all components.", &
912 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
913 9190 : CALL section_add_keyword(print_key, keyword)
914 9190 : CALL keyword_release(keyword)
915 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
916 : description="append the cube files when they already exist", &
917 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
918 9190 : CALL section_add_keyword(print_key, keyword)
919 9190 : CALL keyword_release(keyword)
920 :
921 9190 : CALL section_add_subsection(section, print_key)
922 9190 : CALL section_release(print_key)
923 :
924 : CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
925 : description="Controls the printing of cube files with electric"// &
926 : " field generated by the total density (electrons+ions). It is"// &
927 : " valid only for QS with GPW formalism.", &
928 9190 : print_level=high_print_level, filename="")
929 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
930 : description="The stride (X,Y,Z) used to write the cube file "// &
931 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
932 : " 1 number valid for all components.", &
933 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
934 9190 : CALL section_add_keyword(print_key, keyword)
935 9190 : CALL keyword_release(keyword)
936 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
937 : description="append the cube files when they already exist", &
938 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
939 9190 : CALL section_add_keyword(print_key, keyword)
940 9190 : CALL keyword_release(keyword)
941 :
942 9190 : CALL section_add_subsection(section, print_key)
943 9190 : CALL section_release(print_key)
944 :
945 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
946 : description="Controls printing of cube files with"// &
947 : " the electron localization function (ELF). Note that"// &
948 : " the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
949 : " by the kinetic energy density of a uniform el. gas of same density.", &
950 9190 : print_level=high_print_level, filename="")
951 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
952 : description="The stride (X,Y,Z) used to write the cube file "// &
953 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
954 : " 1 number valid for all components.", &
955 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
956 9190 : CALL section_add_keyword(print_key, keyword)
957 9190 : CALL keyword_release(keyword)
958 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
959 : description="append the cube files when they already exist", &
960 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
961 9190 : CALL section_add_keyword(print_key, keyword)
962 9190 : CALL keyword_release(keyword)
963 :
964 : CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
965 : description=" ", &
966 : usage="density_cutoff 0.0001", &
967 : repeats=.FALSE., &
968 : n_var=1, &
969 : type_of_var=real_t, &
970 9190 : default_r_val=1.0e-10_dp)
971 9190 : CALL section_add_keyword(print_key, keyword)
972 9190 : CALL keyword_release(keyword)
973 :
974 9190 : CALL section_add_subsection(section, print_key)
975 9190 : CALL section_release(print_key)
976 :
977 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
978 : description="Controls the printing of cube files with the local"// &
979 : " energy. It is valid only for QS with GPW/GAPW formalism."// &
980 : " Meta and hybrid functionals are not possible.", &
981 9190 : print_level=debug_print_level, filename="")
982 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
983 : description="The stride (X,Y,Z) used to write the cube file "// &
984 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
985 : " 1 number valid for all components.", &
986 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
987 9190 : CALL section_add_keyword(print_key, keyword)
988 9190 : CALL keyword_release(keyword)
989 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
990 : description="append the cube files when they already exist", &
991 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
992 9190 : CALL section_add_keyword(print_key, keyword)
993 9190 : CALL keyword_release(keyword)
994 :
995 9190 : CALL section_add_subsection(section, print_key)
996 9190 : CALL section_release(print_key)
997 :
998 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
999 : description="Controls the printing of cube files with the local"// &
1000 : " stress. It is valid only for QS with GPW/GAPW formalism."// &
1001 : " Meta and hybrid functionals are not possible.", &
1002 9190 : print_level=debug_print_level, filename="")
1003 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
1004 : description="The stride (X,Y,Z) used to write the cube file "// &
1005 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1006 : " 1 number valid for all components.", &
1007 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1008 9190 : CALL section_add_keyword(print_key, keyword)
1009 9190 : CALL keyword_release(keyword)
1010 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1011 : description="append the cube files when they already exist", &
1012 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1013 9190 : CALL section_add_keyword(print_key, keyword)
1014 9190 : CALL keyword_release(keyword)
1015 :
1016 9190 : CALL section_add_subsection(section, print_key)
1017 9190 : CALL section_release(print_key)
1018 :
1019 9190 : CALL create_dos_section(print_key)
1020 9190 : CALL section_add_subsection(section, print_key)
1021 9190 : CALL section_release(print_key)
1022 :
1023 9190 : CALL create_pdos_section(print_key)
1024 9190 : CALL section_add_subsection(section, print_key)
1025 9190 : CALL section_release(print_key)
1026 :
1027 9190 : CALL create_wannier_section(print_key)
1028 9190 : CALL section_add_subsection(section, print_key)
1029 9190 : CALL section_release(print_key)
1030 :
1031 : !Printing of Moments
1032 9190 : CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
1033 : CALL keyword_create( &
1034 : keyword, __LOCATION__, &
1035 : name="MAX_MOMENT", &
1036 : description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
1037 : usage="MAX_MOMENT {integer}", &
1038 : repeats=.FALSE., &
1039 : n_var=1, &
1040 : type_of_var=integer_t, &
1041 9190 : default_i_val=1)
1042 9190 : CALL section_add_keyword(print_key, keyword)
1043 9190 : CALL keyword_release(keyword)
1044 : CALL keyword_create(keyword, __LOCATION__, &
1045 : name="MAGNETIC", &
1046 : description="Calculate also magnetic moments, only implemented without periodic boundaries", &
1047 : usage="MAGNETIC yes", &
1048 : repeats=.FALSE., &
1049 : n_var=1, &
1050 : default_l_val=.FALSE., &
1051 9190 : lone_keyword_l_val=.TRUE.)
1052 9190 : CALL section_add_keyword(print_key, keyword)
1053 9190 : CALL keyword_release(keyword)
1054 : CALL keyword_create(keyword, __LOCATION__, &
1055 : name="VEL_REPRS", &
1056 : description="Calculate expectation values of the el. multipole moments in their velocity "// &
1057 : "representation during RTP. Implemented up to el. quadrupole moment.", &
1058 : usage="VEL_REPS yes", &
1059 : repeats=.FALSE., &
1060 : n_var=1, &
1061 : default_l_val=.FALSE., &
1062 9190 : lone_keyword_l_val=.TRUE.)
1063 9190 : CALL section_add_keyword(print_key, keyword)
1064 9190 : CALL keyword_release(keyword)
1065 : CALL keyword_create(keyword, __LOCATION__, &
1066 : name="COM_NL", &
1067 : description="Include non local commutator for velocity representations. "// &
1068 : "Necessary for origin independent results.", &
1069 : usage="COM_NL yes", &
1070 : repeats=.FALSE., &
1071 : n_var=1, &
1072 : default_l_val=.FALSE., &
1073 9190 : lone_keyword_l_val=.TRUE.)
1074 9190 : CALL section_add_keyword(print_key, keyword)
1075 9190 : CALL keyword_release(keyword)
1076 : CALL keyword_create(keyword, __LOCATION__, &
1077 : name="SECOND_REFERENCE_POINT", &
1078 : description="Use second reference point", &
1079 : usage="SECOND_REFERENCE_POINT .TRUE.", &
1080 : repeats=.FALSE., &
1081 : n_var=1, &
1082 : default_l_val=.FALSE., &
1083 9190 : lone_keyword_l_val=.TRUE.)
1084 9190 : CALL section_add_keyword(print_key, keyword)
1085 9190 : CALL keyword_release(keyword)
1086 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_2", &
1087 : variants=s2a("REF_2"), &
1088 : description="Define a second reference point for the calculation of the electrostatic moment.", &
1089 : usage="REFERENCE_2 COM", &
1090 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1091 : enum_desc=s2a("Use Center of Mass", &
1092 : "Use Center of Atomic Charges", &
1093 : "Use User Defined Point (Keyword:REF_POINT)", &
1094 : "Use Origin of Coordinate System"), &
1095 : enum_i_vals=(/use_mom_ref_com, &
1096 : use_mom_ref_coac, &
1097 : use_mom_ref_user, &
1098 : use_mom_ref_zero/), &
1099 9190 : default_i_val=use_mom_ref_zero)
1100 9190 : CALL section_add_keyword(print_key, keyword)
1101 9190 : CALL keyword_release(keyword)
1102 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT_2", &
1103 : variants=s2a("REF_POINT_2"), &
1104 : description="Fixed second reference point for the calculations of the electrostatic moment.", &
1105 : usage="REFERENCE_POINT_2 x y z", &
1106 : repeats=.FALSE., &
1107 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1108 : type_of_var=real_t, &
1109 9190 : unit_str='bohr')
1110 9190 : CALL section_add_keyword(print_key, keyword)
1111 9190 : CALL keyword_release(keyword)
1112 9190 : CALL section_add_subsection(section, print_key)
1113 9190 : CALL section_release(print_key)
1114 :
1115 : ! Mulliken population analysis
1116 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MULLIKEN", &
1117 : description="Controls the printing of the Mulliken (spin) population analysis", &
1118 : print_level=medium_print_level, filename="__STD_OUT__", &
1119 9190 : common_iter_levels=1)
1120 : CALL keyword_create( &
1121 : keyword, __LOCATION__, &
1122 : name="PRINT_GOP", &
1123 : description="Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) "// &
1124 : "and net charges", &
1125 : usage="PRINT_GOP yes", &
1126 : repeats=.FALSE., &
1127 : n_var=1, &
1128 : default_l_val=.FALSE., &
1129 9190 : lone_keyword_l_val=.TRUE.)
1130 9190 : CALL section_add_keyword(print_key, keyword)
1131 9190 : CALL keyword_release(keyword)
1132 : CALL keyword_create( &
1133 : keyword, __LOCATION__, &
1134 : name="PRINT_ALL", &
1135 : description="Print all information including the full net AO and overlap population matrix", &
1136 : usage="PRINT_ALL yes", &
1137 : repeats=.FALSE., &
1138 : n_var=1, &
1139 : default_l_val=.FALSE., &
1140 9190 : lone_keyword_l_val=.TRUE.)
1141 9190 : CALL section_add_keyword(print_key, keyword)
1142 9190 : CALL keyword_release(keyword)
1143 9190 : CALL section_add_subsection(section, print_key)
1144 9190 : CALL section_release(print_key)
1145 :
1146 : ! Lowdin population analysis (fairly expensive to compute, so only at high)
1147 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LOWDIN", &
1148 : description="Controls the printing of the Lowdin (spin) population analysis", &
1149 : print_level=high_print_level, filename="__STD_OUT__", &
1150 9190 : common_iter_levels=1)
1151 : CALL keyword_create( &
1152 : keyword, __LOCATION__, &
1153 : name="PRINT_GOP", &
1154 : description="Print the orbital populations in addition to the atomic populations and net charges", &
1155 : usage="PRINT_GOP yes", &
1156 : repeats=.FALSE., &
1157 : n_var=1, &
1158 : default_l_val=.FALSE., &
1159 9190 : lone_keyword_l_val=.TRUE.)
1160 9190 : CALL section_add_keyword(print_key, keyword)
1161 9190 : CALL keyword_release(keyword)
1162 : CALL keyword_create( &
1163 : keyword, __LOCATION__, &
1164 : name="PRINT_ALL", &
1165 : description="Print all information including the full symmetrically orthogonalised density matrix", &
1166 : usage="PRINT_ALL yes", &
1167 : repeats=.FALSE., &
1168 : n_var=1, &
1169 : default_l_val=.FALSE., &
1170 9190 : lone_keyword_l_val=.TRUE.)
1171 9190 : CALL section_add_keyword(print_key, keyword)
1172 9190 : CALL keyword_release(keyword)
1173 9190 : CALL section_add_subsection(section, print_key)
1174 9190 : CALL section_release(print_key)
1175 :
1176 : ! Hirshfeld population analysis
1177 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HIRSHFELD", &
1178 : description="Controls the printing of the Hirshfeld (spin) population analysis", &
1179 : print_level=medium_print_level, filename="__STD_OUT__", &
1180 9190 : common_iter_levels=1)
1181 : CALL keyword_create(keyword, __LOCATION__, name="SELF_CONSISTENT", &
1182 : description="Calculate charges from the Hirscheld-I (self_consistent) method."// &
1183 : " This scales only the full shape function, not the added charge as in the original scheme.", &
1184 : usage="SELF_CONSISTENT yes", repeats=.FALSE., n_var=1, &
1185 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1186 9190 : CALL section_add_keyword(print_key, keyword)
1187 9190 : CALL keyword_release(keyword)
1188 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1189 : description="Type of shape function used for Hirshfeld partitioning.", &
1190 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1191 : default_i_val=shape_function_gaussian, &
1192 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1193 : enum_desc=s2a("Single Gaussian with Colvalent radius", &
1194 : "Atomic density expanded in multiple Gaussians"), &
1195 9190 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1196 9190 : CALL section_add_keyword(print_key, keyword)
1197 9190 : CALL keyword_release(keyword)
1198 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", &
1199 : description="Charge of atomic partitioning function for Hirshfeld method.", &
1200 : usage="REFERENCE_CHARGE {Atomic,Mulliken}", repeats=.FALSE., n_var=1, &
1201 : default_i_val=ref_charge_atomic, &
1202 : enum_c_vals=s2a("ATOMIC", "MULLIKEN"), &
1203 : enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), &
1204 9190 : enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/))
1205 9190 : CALL section_add_keyword(print_key, keyword)
1206 9190 : CALL keyword_release(keyword)
1207 : CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", &
1208 : description="Use user defined radii to generate Gaussians."// &
1209 : " These radii are defined by the keyword ATOMIC_RADII", &
1210 : usage="USER_RADIUS yes", repeats=.FALSE., n_var=1, &
1211 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1212 9190 : CALL section_add_keyword(print_key, keyword)
1213 9190 : CALL keyword_release(keyword)
1214 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1215 : description="Defines custom radii to setup the spherical Gaussians.", &
1216 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1217 : unit_str="angstrom", &
1218 9190 : type_of_var=real_t, n_var=-1)
1219 9190 : CALL section_add_keyword(print_key, keyword)
1220 9190 : CALL keyword_release(keyword)
1221 9190 : CALL section_add_subsection(section, print_key)
1222 9190 : CALL section_release(print_key)
1223 :
1224 : ! Print EEQ Charges
1225 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EEQ_CHARGES", &
1226 : description="Controls the printing of the EEQ charges", &
1227 : print_level=debug_print_level, filename="__STD_OUT__", &
1228 : common_iter_levels=1, &
1229 36760 : citations=(/Pracht2019, Caldeweyher2019, Caldeweyher2020/))
1230 9190 : CALL section_add_subsection(section, print_key)
1231 9190 : CALL section_release(print_key)
1232 :
1233 : ! MAO (modified atomic orbital) analysis
1234 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MAO_ANALYSIS", &
1235 : description="Controls the printing of the MAO (modified atomic orbital) analysis", &
1236 : print_level=debug_print_level, filename="__STD_OUT__", &
1237 : common_iter_levels=1, &
1238 27570 : citations=(/Heinzmann1976, Ehrhardt1985/))
1239 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1240 : description="Threshold for matrix elements in MAO determination.", &
1241 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1242 9190 : default_r_val=1.e-8_dp, type_of_var=real_t)
1243 9190 : CALL section_add_keyword(print_key, keyword)
1244 9190 : CALL keyword_release(keyword)
1245 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_BASIS", &
1246 : description="Basis set used to construct MAO's.", &
1247 : usage="REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}", repeats=.FALSE., n_var=1, &
1248 : default_i_val=mao_basis_orb, &
1249 : enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), &
1250 : enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", &
1251 : "Read external basis (MAO)"), &
1252 9190 : enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/))
1253 9190 : CALL section_add_keyword(print_key, keyword)
1254 9190 : CALL keyword_release(keyword)
1255 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", &
1256 : description="Print out MAO reference basis.", &
1257 : usage="PRINT_BASIS {logical}", repeats=.FALSE., n_var=1, &
1258 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1259 9190 : CALL section_add_keyword(print_key, keyword)
1260 9190 : CALL keyword_release(keyword)
1261 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRAD", &
1262 : description="Threshold for gradient in MAO optimization.", &
1263 : usage="EPS_GRAD reps", repeats=.FALSE., n_var=1, &
1264 9190 : default_r_val=1.e-4_dp, type_of_var=real_t)
1265 9190 : CALL section_add_keyword(print_key, keyword)
1266 9190 : CALL keyword_release(keyword)
1267 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FUNCTION", &
1268 : description="Threshold for electron defect in MAO optimization.", &
1269 : usage="EPS_FUNCTION feps", repeats=.FALSE., n_var=1, &
1270 9190 : default_r_val=1.e-3_dp, type_of_var=real_t)
1271 9190 : CALL section_add_keyword(print_key, keyword)
1272 9190 : CALL keyword_release(keyword)
1273 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1274 : description="Maximum allowed iterations for MAO optimization.", &
1275 : usage="MAX_ITER iter", repeats=.FALSE., n_var=1, &
1276 9190 : default_i_val=0, type_of_var=integer_t)
1277 9190 : CALL section_add_keyword(print_key, keyword)
1278 9190 : CALL keyword_release(keyword)
1279 : CALL keyword_create(keyword, __LOCATION__, name="NEGLECT_ABC", &
1280 : description="Neglect 3 atom terms in MAO analysis.", &
1281 : usage="NEGLECT_ABC {logical}", repeats=.FALSE., n_var=1, &
1282 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1283 9190 : CALL section_add_keyword(print_key, keyword)
1284 9190 : CALL keyword_release(keyword)
1285 : CALL keyword_create(keyword, __LOCATION__, name="AB_THRESHOLD", &
1286 : description="Threshold for printing of AB shared electron numbers.", &
1287 : usage="AB_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1288 9190 : default_r_val=1.e-2_dp, type_of_var=real_t)
1289 9190 : CALL section_add_keyword(print_key, keyword)
1290 9190 : CALL keyword_release(keyword)
1291 : CALL keyword_create(keyword, __LOCATION__, name="ABC_THRESHOLD", &
1292 : description="Threshold for printing of ABC shared electron numbers.", &
1293 : usage="ABC_THRESHOLD thr", repeats=.FALSE., n_var=1, &
1294 9190 : default_r_val=1.e-5_dp, type_of_var=real_t)
1295 9190 : CALL section_add_keyword(print_key, keyword)
1296 9190 : CALL keyword_release(keyword)
1297 : CALL keyword_create(keyword, __LOCATION__, name="ANALYZE_UNASSIGNED_CHARGE", &
1298 : description="Calculate atomic contributions to the unassigned charge.", &
1299 : usage="ANALYZE_UNASSIGNED_CHARGE {logical}", repeats=.FALSE., n_var=1, &
1300 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1301 9190 : CALL section_add_keyword(print_key, keyword)
1302 9190 : CALL keyword_release(keyword)
1303 9190 : CALL section_add_subsection(section, print_key)
1304 9190 : CALL section_release(print_key)
1305 :
1306 : !Minimal localized basis analysis
1307 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MINBAS_ANALYSIS", &
1308 : description="Controls the printing of the minimal localized basis analysis", &
1309 : print_level=debug_print_level, filename="__STD_OUT__", &
1310 : common_iter_levels=1, &
1311 18380 : citations=(/Lu2004/))
1312 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1313 : description="Threshold for matrix elements in basis determination.", &
1314 : usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, &
1315 9190 : default_r_val=1.e-8_dp, type_of_var=real_t)
1316 9190 : CALL section_add_keyword(print_key, keyword)
1317 9190 : CALL keyword_release(keyword)
1318 : CALL keyword_create(keyword, __LOCATION__, name="FULL_ORTHOGONALIZATION", &
1319 : description="Orthogonalize the localized minimal basis.", &
1320 : usage="FULL_ORTHOGONALIZATION {logical}", repeats=.FALSE., n_var=1, &
1321 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1322 9190 : CALL section_add_keyword(print_key, keyword)
1323 9190 : CALL keyword_release(keyword)
1324 : CALL keyword_create(keyword, __LOCATION__, name="BOND_ORDER", &
1325 : description="Calculate Mayer Bond Orders.", &
1326 : usage="BOND_ORDER {logical}", repeats=.FALSE., n_var=1, &
1327 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1328 9190 : CALL section_add_keyword(print_key, keyword)
1329 9190 : CALL keyword_release(keyword)
1330 :
1331 9190 : NULLIFY (sub_print_key)
1332 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_CUBE", &
1333 : description="Write the minimal basis on Cube files.", &
1334 9190 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1335 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1336 : description="The stride (X,Y,Z) used to write the cube file "// &
1337 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1338 : " 1 number valid for all components.", &
1339 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1340 9190 : CALL section_add_keyword(sub_print_key, keyword)
1341 9190 : CALL keyword_release(keyword)
1342 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1343 : description="Indexes of the atoms minimal basis to be printed as cube files "// &
1344 : "This keyword can be repeated several times "// &
1345 : "(useful if you have to specify many indexes).", &
1346 : usage="CUBES_LIST 1 2", &
1347 9190 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1348 9190 : CALL section_add_keyword(sub_print_key, keyword)
1349 9190 : CALL keyword_release(keyword)
1350 9190 : CALL section_add_subsection(print_key, sub_print_key)
1351 9190 : CALL section_release(sub_print_key)
1352 :
1353 9190 : NULLIFY (sub_print_key)
1354 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "MINBAS_MOLDEN", &
1355 : description="Write the minimal basis in Molden file format, for visualisation.", &
1356 9190 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MINBAS")
1357 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1358 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1359 : usage="NDIGITS {int}", &
1360 9190 : default_i_val=3)
1361 9190 : CALL section_add_keyword(sub_print_key, keyword)
1362 9190 : CALL keyword_release(keyword)
1363 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1364 : description="Representation of Gaussian-type orbitals", &
1365 : default_i_val=gto_spherical, &
1366 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1367 : enum_desc=s2a( &
1368 : "Cartesian Gaussian orbitals. Use with caution", &
1369 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1370 9190 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1371 9190 : CALL section_add_keyword(sub_print_key, keyword)
1372 9190 : CALL keyword_release(keyword)
1373 9190 : CALL section_add_subsection(print_key, sub_print_key)
1374 9190 : CALL section_release(sub_print_key)
1375 :
1376 9190 : CALL section_add_subsection(section, print_key)
1377 9190 : CALL section_release(print_key)
1378 :
1379 : !Energy Decomposition Analysis
1380 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_DECOMPOSITION_ANALYSIS", &
1381 : description="Controls energy decomposition analysis", &
1382 : print_level=debug_print_level, filename="__STD_OUT__", &
1383 : common_iter_levels=1, &
1384 18380 : citations=(/Eriksen2020/))
1385 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", &
1386 : description="Use reference orbitals in canonical form.", &
1387 : usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, &
1388 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1389 9190 : CALL section_add_keyword(print_key, keyword)
1390 9190 : CALL keyword_release(keyword)
1391 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOCALIZATION", &
1392 : description="Don't localize the MOs.", &
1393 : usage="SKIP_LOCALIZATION {logical}", repeats=.FALSE., n_var=1, &
1394 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1395 9190 : CALL section_add_keyword(print_key, keyword)
1396 9190 : CALL keyword_release(keyword)
1397 : CALL keyword_create(keyword, __LOCATION__, name="DETAILED_ENERGY", &
1398 : description="Calculate detailed atomic decomposition energies.", &
1399 : usage="DETAILED_ENERGY {logical}", repeats=.FALSE., n_var=1, &
1400 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1401 9190 : CALL section_add_keyword(print_key, keyword)
1402 9190 : CALL keyword_release(keyword)
1403 : CALL keyword_create(keyword, __LOCATION__, name="EWALD_ALPHA_PARAMETER", &
1404 : description="Calculate Energy Decomposition for a specific alpha value. "// &
1405 : "alpha = 1/(2*rc**2), see GTH pseudopotentials.", &
1406 : usage="EWALD_ALPHA_PARAMETER alpha", repeats=.FALSE., n_var=1, &
1407 9190 : default_r_val=0.0_dp, type_of_var=real_t)
1408 9190 : CALL section_add_keyword(print_key, keyword)
1409 9190 : CALL keyword_release(keyword)
1410 :
1411 9190 : CALL section_add_subsection(section, print_key)
1412 9190 : CALL section_release(print_key)
1413 :
1414 : ! IAO (Intrinsic atomic orbital) analysis
1415 : CALL cp_print_key_section_create(print_key, __LOCATION__, "IAO_ANALYSIS", &
1416 : description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", &
1417 : print_level=debug_print_level, filename="__STD_OUT__", &
1418 : common_iter_levels=1, &
1419 18380 : citations=(/Knizia2013/))
1420 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", &
1421 : description="Threshold for matrix inversion eigenvalues.", &
1422 : usage="EPS_SVD reps", repeats=.FALSE., n_var=1, &
1423 9190 : default_r_val=0.0_dp, type_of_var=real_t)
1424 9190 : CALL section_add_keyword(print_key, keyword)
1425 9190 : CALL keyword_release(keyword)
1426 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OCC", &
1427 : description="Threshold in occupation for vectors included.", &
1428 : usage="EPS_OCC reps", repeats=.FALSE., n_var=1, &
1429 9190 : default_r_val=0.0_dp, type_of_var=real_t)
1430 9190 : CALL section_add_keyword(print_key, keyword)
1431 9190 : CALL keyword_release(keyword)
1432 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1433 : description="Calculate atomic charges from IAO.", &
1434 : usage="ATOMIC_CHARGES {logical}", repeats=.FALSE., n_var=1, &
1435 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE., type_of_var=logical_t)
1436 9190 : CALL section_add_keyword(print_key, keyword)
1437 9190 : CALL keyword_release(keyword)
1438 : ! IAO_MOLDEN
1439 9190 : NULLIFY (sub_print_key)
1440 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_MOLDEN", &
1441 : description="Write the IAO basis in Molden file format, for visualisation.", &
1442 9190 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IAOBAS")
1443 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1444 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1445 : usage="NDIGITS {int}", &
1446 9190 : default_i_val=3)
1447 9190 : CALL section_add_keyword(sub_print_key, keyword)
1448 9190 : CALL keyword_release(keyword)
1449 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1450 : description="Representation of Gaussian-type orbitals", &
1451 : default_i_val=gto_spherical, &
1452 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1453 : enum_desc=s2a( &
1454 : "Cartesian Gaussian orbitals. Use with caution", &
1455 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1456 9190 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1457 9190 : CALL section_add_keyword(sub_print_key, keyword)
1458 9190 : CALL keyword_release(keyword)
1459 9190 : CALL section_add_subsection(print_key, sub_print_key)
1460 9190 : CALL section_release(sub_print_key)
1461 : ! IAO_CUBES
1462 9190 : NULLIFY (sub_print_key)
1463 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "IAO_CUBES", &
1464 : description="Controls the printing of the IAO basis "// &
1465 : "as *.cube files.", &
1466 : print_level=high_print_level, common_iter_levels=1, &
1467 9190 : add_last=add_last_numeric, filename="")
1468 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1469 : description="The stride (X,Y,Z) used to write the cube file "// &
1470 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1471 : " 1 number valid for all components.", &
1472 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1473 9190 : CALL section_add_keyword(sub_print_key, keyword)
1474 9190 : CALL keyword_release(keyword)
1475 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1476 : description="append the cube files when they already exist", &
1477 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1478 9190 : CALL section_add_keyword(sub_print_key, keyword)
1479 9190 : CALL keyword_release(keyword)
1480 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
1481 : description="Indices of the atoms to be included in basis CUBE file printing. ", &
1482 : usage="ATOM_LIST {integer} {integer} .. {integer} ", &
1483 9190 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1484 9190 : CALL section_add_keyword(sub_print_key, keyword)
1485 9190 : CALL keyword_release(keyword)
1486 9190 : CALL section_add_subsection(print_key, sub_print_key)
1487 9190 : CALL section_release(sub_print_key)
1488 : ! One Center Expansion of IAO
1489 9190 : NULLIFY (sub_print_key)
1490 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "ONE_CENTER_EXPANSION", &
1491 : description="Calculates single center expansion of IAOs ", &
1492 : print_level=high_print_level, common_iter_levels=1, &
1493 9190 : add_last=add_last_numeric, filename="")
1494 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
1495 : description="Maximum l quantum number used in the expansion.", &
1496 9190 : usage="LMAX 2", n_var=1, default_i_val=3, type_of_var=integer_t)
1497 9190 : CALL section_add_keyword(sub_print_key, keyword)
1498 9190 : CALL keyword_release(keyword)
1499 : CALL keyword_create(keyword, __LOCATION__, name="NBAS", &
1500 : description="Max number of basis functions used in the expansion."// &
1501 : " Default is determined by the orbital basis set.", &
1502 9190 : usage="NBAS 10", n_var=1, default_i_val=-1, type_of_var=integer_t)
1503 9190 : CALL section_add_keyword(sub_print_key, keyword)
1504 9190 : CALL keyword_release(keyword)
1505 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1506 : description="Append the OCE basis files when it already exists", &
1507 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1508 9190 : CALL section_add_keyword(sub_print_key, keyword)
1509 9190 : CALL keyword_release(keyword)
1510 9190 : CALL section_add_subsection(print_key, sub_print_key)
1511 9190 : CALL section_release(sub_print_key)
1512 : ! Intrinsic Bond orbitals
1513 9190 : NULLIFY (sub_print_key)
1514 : CALL cp_print_key_section_create(sub_print_key, __LOCATION__, "BOND_ORBITALS", &
1515 : description="Calculate intrinsic bond orbitals using "// &
1516 : "localized MOs in IAO basis.", &
1517 : print_level=high_print_level, common_iter_levels=1, &
1518 9190 : add_last=add_last_numeric, filename="")
1519 :
1520 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", &
1521 : description="Operator to be optimized for orbital localization", &
1522 : enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), &
1523 : enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), &
1524 : enum_desc=s2a("Use Pipek-Mezey operator (order 2)", &
1525 : "Use Pipek-Mezey operator (order 4)", &
1526 : "Use L1 norm"), &
1527 9190 : default_i_val=do_iaoloc_pm2)
1528 9190 : CALL section_add_keyword(sub_print_key, keyword)
1529 9190 : CALL keyword_release(keyword)
1530 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", &
1531 : description="Function for energy localization: f(e_i), e_i orbital energy", &
1532 : enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), &
1533 : enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), &
1534 : enum_desc=s2a("Don't use energy localization.", &
1535 : "Use orbital energies for localization.", &
1536 : "Use occupation numbers for localization."), &
1537 9190 : default_i_val=do_iaoloc_enone)
1538 9190 : CALL section_add_keyword(sub_print_key, keyword)
1539 9190 : CALL keyword_release(keyword)
1540 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_WEIGHT", &
1541 : description="Weight given to energy localization, using f(e_i) function", &
1542 : usage="ENERGY_LOCALIZATION_WEIGHT 0.1", n_var=1, &
1543 9190 : default_r_val=0.0_dp, type_of_var=real_t)
1544 9190 : CALL section_add_keyword(sub_print_key, keyword)
1545 9190 : CALL keyword_release(keyword)
1546 :
1547 : ! CHARGE CENTER AND SPREAD
1548 9190 : NULLIFY (subsection)
1549 : CALL cp_print_key_section_create(subsection, __LOCATION__, "CHARGE_CENTER", &
1550 : description="Calculation and printing of centers and spreads "// &
1551 : "of localized orbitals.", &
1552 : print_level=high_print_level, common_iter_levels=1, &
1553 9190 : add_last=add_last_numeric, filename="")
1554 : CALL keyword_create(keyword, __LOCATION__, name="POSITION_OPERATOR_BERRY", &
1555 : description="Use Berry phase position operator.", &
1556 : usage="POSITION_OPERATOR_BERRY T", n_var=1, &
1557 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1558 9190 : CALL section_add_keyword(subsection, keyword)
1559 9190 : CALL keyword_release(keyword)
1560 9190 : CALL section_add_subsection(sub_print_key, subsection)
1561 9190 : CALL section_release(subsection)
1562 : ! IBO_MOLDEN
1563 9190 : NULLIFY (subsection)
1564 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_MOLDEN", &
1565 : description="Write the IBO orbitals in Molden file format, for visualisation.", &
1566 9190 : print_level=debug_print_level + 1, add_last=add_last_numeric, filename="IBOBAS")
1567 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
1568 : description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
1569 : usage="NDIGITS {int}", &
1570 9190 : default_i_val=3)
1571 9190 : CALL section_add_keyword(subsection, keyword)
1572 9190 : CALL keyword_release(keyword)
1573 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
1574 : description="Representation of Gaussian-type orbitals", &
1575 : default_i_val=gto_spherical, &
1576 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
1577 : enum_desc=s2a( &
1578 : "Cartesian Gaussian orbitals. Use with caution", &
1579 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
1580 9190 : enum_i_vals=(/gto_cartesian, gto_spherical/))
1581 9190 : CALL section_add_keyword(subsection, keyword)
1582 9190 : CALL keyword_release(keyword)
1583 9190 : CALL section_add_subsection(sub_print_key, subsection)
1584 9190 : CALL section_release(subsection)
1585 : ! IAO_CUBES
1586 9190 : NULLIFY (subsection)
1587 : CALL cp_print_key_section_create(subsection, __LOCATION__, "IBO_CUBES", &
1588 : description="Controls the printing of the IBO orbitals "// &
1589 : "as *.cube files.", &
1590 : print_level=high_print_level, common_iter_levels=1, &
1591 9190 : add_last=add_last_numeric, filename="")
1592 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1593 : description="The stride (X,Y,Z) used to write the cube file "// &
1594 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1595 : " 1 number valid for all components.", &
1596 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1597 9190 : CALL section_add_keyword(subsection, keyword)
1598 9190 : CALL keyword_release(keyword)
1599 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1600 : description="append the cube files when they already exist", &
1601 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1602 9190 : CALL section_add_keyword(subsection, keyword)
1603 9190 : CALL keyword_release(keyword)
1604 : CALL keyword_create(keyword, __LOCATION__, name="STATE_LIST", &
1605 : description="Indices of the orbitals to be included in IBO CUBE file printing. ", &
1606 : usage="STATE_LIST {integer} {integer} .. {integer} ", &
1607 9190 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1608 9190 : CALL section_add_keyword(subsection, keyword)
1609 9190 : CALL keyword_release(keyword)
1610 9190 : CALL section_add_subsection(sub_print_key, subsection)
1611 9190 : CALL section_release(subsection)
1612 9190 : CALL section_add_subsection(print_key, sub_print_key)
1613 9190 : CALL section_release(sub_print_key)
1614 :
1615 9190 : CALL section_add_subsection(section, print_key)
1616 9190 : CALL section_release(print_key)
1617 : ! END OF IAO_ANALYSIS SECTION
1618 :
1619 : !DOS from density matrix
1620 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY_WINDOWS", &
1621 : description="Controls the printing of the DOS from the density matrix. "// &
1622 : "This allows the calculation of the DOS even in density matrix based "// &
1623 : "REAL_TIME_PROPAGATION and LS_SCF. "// &
1624 : "However, it requires a cubically scaling diagonalization of the Hamiltonian. "// &
1625 : "Hartree-Fock NYI, values will be wrong. "// &
1626 : "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// &
1627 : "Assumes absence of spin polarization (so far).", &
1628 : print_level=high_print_level, common_iter_levels=3, &
1629 : each_iter_names=s2a("MD"), each_iter_values=(/100/), &
1630 9190 : add_last=add_last_numeric, filename="energy-windows")
1631 : CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", &
1632 : description="The number of energy windows.", &
1633 : usage="N_WINDOWS 200", &
1634 9190 : default_i_val=100)
1635 9190 : CALL section_add_keyword(print_key, keyword)
1636 9190 : CALL keyword_release(keyword)
1637 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
1638 : description="Filtering threshold for sparse matrix operations.", &
1639 : usage="EPS_FILTER 1.0E-6", &
1640 9190 : default_r_val=1.0E-14_dp)
1641 9190 : CALL section_add_keyword(print_key, keyword)
1642 9190 : CALL keyword_release(keyword)
1643 : CALL keyword_create(keyword, __LOCATION__, name="RESTRICT_RANGE", &
1644 : description="Restricts the energy windows to states close to the fermi level", &
1645 : usage="RESTRICT_RANGE .TRUE.", &
1646 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1647 9190 : CALL section_add_keyword(print_key, keyword)
1648 9190 : CALL keyword_release(keyword)
1649 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
1650 : description="If the RESTRICT_RANGE keyword is set, then all energy widnows will"// &
1651 : " be placed in an interval from from the fermi level minus to the fermi level plus this keyword", &
1652 : usage="RANGE 1", &
1653 9190 : default_r_val=1.0_dp)
1654 9190 : CALL section_add_keyword(print_key, keyword)
1655 9190 : CALL keyword_release(keyword)
1656 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", &
1657 : description="Print the energy windows to cube files", &
1658 : usage="DENSITY_PROPAGATION .TRUE.", &
1659 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1660 9190 : CALL section_add_keyword(print_key, keyword)
1661 9190 : CALL keyword_release(keyword)
1662 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1663 : description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// &
1664 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1665 : " 1 number valid for all components.", &
1666 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1667 9190 : CALL section_add_keyword(print_key, keyword)
1668 9190 : CALL keyword_release(keyword)
1669 9190 : CALL section_add_subsection(section, print_key)
1670 9190 : CALL section_release(print_key)
1671 :
1672 : ! Hamiltonian in CSR format
1673 : CALL cp_print_key_section_create(print_key, __LOCATION__, "KS_CSR_WRITE", &
1674 : description="Write the KS matrix in CSR format into a file.", &
1675 9190 : print_level=debug_print_level, filename="")
1676 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1677 : description="Threshold on the absolute value of the elements to be printed out. "// &
1678 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1679 : "if the block contains at least one non-zero element.", &
1680 : usage="THRESHOLD {real}", &
1681 : repeats=.FALSE., &
1682 9190 : default_r_val=0.0_dp)
1683 9190 : CALL section_add_keyword(print_key, keyword)
1684 9190 : CALL keyword_release(keyword)
1685 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1686 : description="Print only the upper triangular part of the matrix. ", &
1687 : usage="UPPER_TRIANGULAR {logical}", &
1688 : repeats=.FALSE., &
1689 : default_l_val=.FALSE., &
1690 9190 : lone_keyword_l_val=.TRUE.)
1691 9190 : CALL section_add_keyword(print_key, keyword)
1692 9190 : CALL keyword_release(keyword)
1693 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1694 : description="Whether or not to generate the file in a binary format. ", &
1695 : usage="BINARY {logical}", &
1696 : repeats=.FALSE., &
1697 : default_l_val=.FALSE., &
1698 9190 : lone_keyword_l_val=.TRUE.)
1699 9190 : CALL section_add_keyword(print_key, keyword)
1700 9190 : CALL keyword_release(keyword)
1701 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1702 : description="Print the KS matrix in real-space instead of k-space.. ", &
1703 : usage="REAL_SPACE {logical}", &
1704 : repeats=.FALSE., &
1705 : default_l_val=.FALSE., &
1706 9190 : lone_keyword_l_val=.TRUE.)
1707 9190 : CALL section_add_keyword(print_key, keyword)
1708 9190 : CALL keyword_release(keyword)
1709 9190 : CALL section_add_subsection(section, print_key)
1710 9190 : CALL section_release(print_key)
1711 :
1712 : ! Overlap in CSR format
1713 : CALL cp_print_key_section_create(print_key, __LOCATION__, "S_CSR_WRITE", &
1714 : description="Write the overlap matrix in CSR format into a file.", &
1715 9190 : print_level=debug_print_level, filename="")
1716 : CALL keyword_create(keyword, __LOCATION__, name="Threshold", &
1717 : description="Threshold on the absolute value of the elements to be printed out. "// &
1718 : "In CP2K all the elements in a (atomic) matrix block are considered non-zero, "// &
1719 : "if the block contains at least one non-zero element.", &
1720 : usage="THRESHOLD {real}", &
1721 : repeats=.FALSE., &
1722 9190 : default_r_val=0.0_dp)
1723 9190 : CALL section_add_keyword(print_key, keyword)
1724 9190 : CALL keyword_release(keyword)
1725 : CALL keyword_create(keyword, __LOCATION__, name="Upper_triangular", &
1726 : description="Print only the upper triangular part of the matrix. ", &
1727 : usage="UPPER_TRIANGULAR {logical}", &
1728 : repeats=.FALSE., &
1729 : default_l_val=.FALSE., &
1730 9190 : lone_keyword_l_val=.TRUE.)
1731 9190 : CALL section_add_keyword(print_key, keyword)
1732 9190 : CALL keyword_release(keyword)
1733 : CALL keyword_create(keyword, __LOCATION__, name="Binary", &
1734 : description="Whether or not to generate the file in a binary format. ", &
1735 : usage="BINARY {logical}", &
1736 : repeats=.FALSE., &
1737 : default_l_val=.FALSE., &
1738 9190 : lone_keyword_l_val=.TRUE.)
1739 9190 : CALL section_add_keyword(print_key, keyword)
1740 9190 : CALL keyword_release(keyword)
1741 : CALL keyword_create(keyword, __LOCATION__, name="Real_space", &
1742 : description="Print the overlap matrix in real-space instead of k-space.. ", &
1743 : usage="REAL_SPACE {logical}", &
1744 : repeats=.FALSE., &
1745 : default_l_val=.FALSE., &
1746 9190 : lone_keyword_l_val=.TRUE.)
1747 9190 : CALL section_add_keyword(print_key, keyword)
1748 9190 : CALL keyword_release(keyword)
1749 9190 : CALL section_add_subsection(section, print_key)
1750 9190 : CALL section_release(print_key)
1751 :
1752 : ! interaction adjacency matrix
1753 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ADJMAT_WRITE", &
1754 : description="Writes an (upper-triangular) adjacency matrix indicating the "// &
1755 : "interaction between atoms (according to overlapping basis functions). The "// &
1756 : "columns are: iatom, jatom, ikind, jkind; where iatom and jatom are the atom "// &
1757 : "indices (based on the coordinate file), ikind and jkind are the atomic kinds "// &
1758 : "(indeces as shown in the ATOMIC KIND INFORMATION section of a CP2K output). ", &
1759 9190 : print_level=debug_print_level, filename="")
1760 9190 : CALL section_add_subsection(section, print_key)
1761 9190 : CALL section_release(print_key)
1762 :
1763 : ! Xray diffraction
1764 : CALL cp_print_key_section_create( &
1765 : print_key, __LOCATION__, name="XRAY_DIFFRACTION_SPECTRUM", &
1766 : description="Calculate and print the coherent X-ray "// &
1767 : "diffraction spectrum", &
1768 : print_level=debug_print_level, &
1769 : filename="", &
1770 27570 : citations=(/Krack2000, Krack2002/))
1771 : CALL keyword_create( &
1772 : keyword, __LOCATION__, &
1773 : name="Q_MAX", &
1774 : variants=(/"Q_MAXIMUM"/), &
1775 : description="Maximum Q value calculated for the spectrum", &
1776 : usage="Q_MAX {real}", &
1777 : repeats=.FALSE., &
1778 : n_var=1, &
1779 : type_of_var=real_t, &
1780 : default_r_val=cp_unit_to_cp2k(value=20.0_dp, &
1781 : unit_str="angstrom^-1"), &
1782 18380 : unit_str="angstrom^-1")
1783 9190 : CALL section_add_keyword(print_key, keyword)
1784 9190 : CALL keyword_release(keyword)
1785 9190 : CALL section_add_subsection(section, print_key)
1786 9190 : CALL section_release(print_key)
1787 :
1788 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="ELECTRIC_FIELD_GRADIENT", &
1789 : description="Calculate and print the electric field gradients "// &
1790 : "at atomic positions", &
1791 : print_level=debug_print_level, &
1792 9190 : filename="__STD_OUT__")
1793 :
1794 : CALL keyword_create(keyword, __LOCATION__, &
1795 : name="INTERPOLATION", &
1796 : description="Use interpolation method from real space grid", &
1797 : usage="INTERPOLATION {logical}", &
1798 : repeats=.FALSE., &
1799 : n_var=1, &
1800 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1801 9190 : CALL section_add_keyword(print_key, keyword)
1802 9190 : CALL keyword_release(keyword)
1803 :
1804 : CALL keyword_create(keyword, __LOCATION__, &
1805 : name="GSPACE_SMOOTHING", &
1806 : description="Use a G-space smoothing function", &
1807 : usage="GSPACE_SMOOTHING cutoff {real}, width {real}", &
1808 : repeats=.FALSE., &
1809 : n_var=2, default_r_vals=(/-1._dp, -1._dp/), &
1810 9190 : type_of_var=real_t)
1811 9190 : CALL section_add_keyword(print_key, keyword)
1812 9190 : CALL keyword_release(keyword)
1813 :
1814 : CALL keyword_create(keyword, __LOCATION__, &
1815 : name="DEBUG", &
1816 : description="Print additional debug output", &
1817 : usage="DEBUG {logical}", &
1818 : repeats=.FALSE., &
1819 : n_var=1, &
1820 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1821 9190 : CALL section_add_keyword(print_key, keyword)
1822 9190 : CALL keyword_release(keyword)
1823 :
1824 9190 : CALL create_gspace_interp_section(subsection)
1825 9190 : CALL section_add_subsection(print_key, subsection)
1826 9190 : CALL section_release(subsection)
1827 :
1828 9190 : CALL section_add_subsection(section, print_key)
1829 9190 : CALL section_release(print_key)
1830 :
1831 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="BASIS_MOLOPT_QUANTITIES", &
1832 : description="Print the two quantities needed in the basis molopt generation:"// &
1833 : " total energy and condition number of the overlap matrix (S matrix)", &
1834 : print_level=debug_print_level, &
1835 9190 : filename="__STD_OUT__")
1836 9190 : CALL section_add_subsection(section, print_key)
1837 9190 : CALL section_release(print_key)
1838 :
1839 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="HYPERFINE_COUPLING_TENSOR", &
1840 : description="Calculate and print the EPR hyperfine coupling tensor"// &
1841 : " at atomic positions", &
1842 : print_level=debug_print_level, &
1843 9190 : filename="__STD_OUT__")
1844 :
1845 : CALL keyword_create(keyword, __LOCATION__, &
1846 : name="INTERACTION_RADIUS", &
1847 : description="Radius of interaction for EPR hyperfine tensor calculation", &
1848 : usage="INTERACTION_RADIUS radius {real}", &
1849 : repeats=.FALSE., &
1850 : n_var=1, default_r_val=10._dp, &
1851 9190 : type_of_var=real_t)
1852 9190 : CALL section_add_keyword(print_key, keyword)
1853 9190 : CALL keyword_release(keyword)
1854 :
1855 9190 : CALL section_add_subsection(section, print_key)
1856 9190 : CALL section_release(print_key)
1857 :
1858 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="OPTIMIZE_LRI_BASIS", &
1859 : description="Optimize the exponents of the LRI basis set", &
1860 : print_level=low_print_level, &
1861 9190 : filename="OPTIMIZED_LRI_BASIS")
1862 9190 : CALL section_add_subsection(section, print_key)
1863 9190 : CALL section_release(print_key)
1864 :
1865 : CALL cp_print_key_section_create( &
1866 : print_key, __LOCATION__, name="PLUS_U", &
1867 : description="Controls the printing for the DFT+U methods", &
1868 : print_level=high_print_level, &
1869 : filename="__STD_OUT__", &
1870 : each_iter_names=s2a("QS_SCF"), &
1871 : each_iter_values=(/0/), &
1872 27570 : citations=(/Dudarev1997, Dudarev1998/))
1873 9190 : CALL section_add_subsection(section, print_key)
1874 9190 : CALL section_release(print_key)
1875 :
1876 : CALL cp_print_key_section_create( &
1877 : print_key, __LOCATION__, name="CHARGEMOL", &
1878 : description="Write .wfx input file for Chargemol", &
1879 : print_level=debug_print_level + 1, &
1880 : filename="CHARGEMOL", &
1881 9190 : add_last=add_last_numeric)
1882 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1883 : description="Specifies the maximum number of backup copies.", &
1884 : usage="BACKUP_COPIES {int}", &
1885 9190 : default_i_val=1)
1886 9190 : CALL section_add_keyword(print_key, keyword)
1887 9190 : CALL keyword_release(keyword)
1888 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1889 : description="Write information about cell periodicity.", &
1890 : usage="PERIODIC {LOGICAL}", &
1891 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1892 9190 : CALL section_add_keyword(print_key, keyword)
1893 9190 : CALL keyword_release(keyword)
1894 9190 : CALL section_add_subsection(section, print_key)
1895 9190 : CALL section_release(print_key)
1896 :
1897 : CALL cp_print_key_section_create( &
1898 : print_key, __LOCATION__, name="SCCS", &
1899 : description="Controls the printing for the SCCS models", &
1900 : print_level=high_print_level, &
1901 : filename="__STD_OUT__", &
1902 : each_iter_names=s2a("QS_SCF"), &
1903 : each_iter_values=(/0/), &
1904 36760 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1905 :
1906 9190 : NULLIFY (sub_print_key)
1907 :
1908 : CALL cp_print_key_section_create( &
1909 : sub_print_key, __LOCATION__, name="DENSITY_GRADIENT", &
1910 : description="Controls the printing of the cube files with "// &
1911 : "the norm of the density gradient |∇ρ| "// &
1912 : "used by the SCCS model.", &
1913 : print_level=debug_print_level, &
1914 : filename="", &
1915 : each_iter_names=s2a("QS_SCF"), &
1916 9190 : each_iter_values=(/0/))
1917 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1918 : description="The stride (X,Y,Z) used to write the cube file "// &
1919 : "(larger values result in smaller cube files). You can provide 3 "// &
1920 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1921 : n_var=-1, &
1922 : default_i_vals=(/2, 2, 2/), &
1923 : type_of_var=integer_t, &
1924 9190 : repeats=.FALSE.)
1925 9190 : CALL section_add_keyword(sub_print_key, keyword)
1926 9190 : CALL keyword_release(keyword)
1927 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1928 : description="Append the cube files when they already exist", &
1929 : default_l_val=.FALSE., &
1930 : lone_keyword_l_val=.TRUE., &
1931 9190 : repeats=.FALSE.)
1932 9190 : CALL section_add_keyword(sub_print_key, keyword)
1933 9190 : CALL keyword_release(keyword)
1934 9190 : CALL section_add_subsection(print_key, sub_print_key)
1935 9190 : CALL section_release(sub_print_key)
1936 :
1937 : CALL cp_print_key_section_create( &
1938 : sub_print_key, __LOCATION__, name="DIELECTRIC_FUNCTION", &
1939 : description="Controls the printing of the cube files with "// &
1940 : "the dielectric function used by the SCCS model. "// &
1941 : "This function determines the cavity formed by a solute in "// &
1942 : "a solvent and thus it can be used for the visualisaton of the cavity.", &
1943 : print_level=debug_print_level, &
1944 : filename="", &
1945 : each_iter_names=s2a("QS_SCF"), &
1946 : each_iter_values=(/0/), &
1947 36760 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1948 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1949 : description="The stride (X,Y,Z) used to write the cube file "// &
1950 : "(larger values result in smaller cube files). You can provide 3 "// &
1951 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1952 : n_var=-1, &
1953 : default_i_vals=(/2, 2, 2/), &
1954 : type_of_var=integer_t, &
1955 9190 : repeats=.FALSE.)
1956 9190 : CALL section_add_keyword(sub_print_key, keyword)
1957 9190 : CALL keyword_release(keyword)
1958 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1959 : description="Append the cube files when they already exist", &
1960 : default_l_val=.FALSE., &
1961 : lone_keyword_l_val=.TRUE., &
1962 9190 : repeats=.FALSE.)
1963 9190 : CALL section_add_keyword(sub_print_key, keyword)
1964 9190 : CALL keyword_release(keyword)
1965 9190 : CALL section_add_subsection(print_key, sub_print_key)
1966 9190 : CALL section_release(sub_print_key)
1967 :
1968 : CALL cp_print_key_section_create( &
1969 : sub_print_key, __LOCATION__, name="TOTAL_CHARGE_DENSITY", &
1970 : description="Controls the printing of the cube files with the "// &
1971 : "total charge density $\rho^\text{tot}$ used by the SCCS model.", &
1972 : print_level=debug_print_level, &
1973 : filename="", &
1974 : each_iter_names=s2a("QS_SCF"), &
1975 : each_iter_values=(/0/), &
1976 36760 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
1977 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1978 : description="The stride (X,Y,Z) used to write the cube file "// &
1979 : "(larger values result in smaller cube files). You can provide 3 "// &
1980 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
1981 : n_var=-1, &
1982 : default_i_vals=(/2, 2, 2/), &
1983 : type_of_var=integer_t, &
1984 9190 : repeats=.FALSE.)
1985 9190 : CALL section_add_keyword(sub_print_key, keyword)
1986 9190 : CALL keyword_release(keyword)
1987 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
1988 : description="Append the cube files when they already exist", &
1989 : default_l_val=.FALSE., &
1990 : lone_keyword_l_val=.TRUE., &
1991 9190 : repeats=.FALSE.)
1992 9190 : CALL section_add_keyword(sub_print_key, keyword)
1993 9190 : CALL keyword_release(keyword)
1994 9190 : CALL section_add_subsection(print_key, sub_print_key)
1995 9190 : CALL section_release(sub_print_key)
1996 :
1997 : CALL cp_print_key_section_create( &
1998 : sub_print_key, __LOCATION__, name="POLARISATION_CHARGE_DENSITY", &
1999 : description="Controls the printing of the cube files with the "// &
2000 : "polarisation charge density $\rho^\text{pol}$ used by the SCCS model with the "// &
2001 : "total charge density $\rho^\text{tot} = \rho^\text{sol} + \rho^\text{pol}", &
2002 : print_level=debug_print_level, &
2003 : filename="", &
2004 : each_iter_names=s2a("QS_SCF"), &
2005 : each_iter_values=(/0/), &
2006 36760 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2007 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2008 : description="The stride (X,Y,Z) used to write the cube file "// &
2009 : "(larger values result in smaller cube files). You can provide 3 "// &
2010 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2011 : n_var=-1, &
2012 : default_i_vals=(/2, 2, 2/), &
2013 : type_of_var=integer_t, &
2014 9190 : repeats=.FALSE.)
2015 9190 : CALL section_add_keyword(sub_print_key, keyword)
2016 9190 : CALL keyword_release(keyword)
2017 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2018 : description="Append the cube files when they already exist", &
2019 : default_l_val=.FALSE., &
2020 : lone_keyword_l_val=.TRUE., &
2021 9190 : repeats=.FALSE.)
2022 9190 : CALL section_add_keyword(sub_print_key, keyword)
2023 9190 : CALL keyword_release(keyword)
2024 9190 : CALL section_add_subsection(print_key, sub_print_key)
2025 9190 : CALL section_release(sub_print_key)
2026 :
2027 : CALL cp_print_key_section_create( &
2028 : sub_print_key, __LOCATION__, name="POLARISATION_POTENTIAL", &
2029 : description="Controls the printing of the cube files with the "// &
2030 : "polarisation potential $\phi^\text{pol}$ used by the SCCS model with the "// &
2031 : "total potential $\phi^\text{tot} = \phi^\text{sol} + \phi^\text{pol}$", &
2032 : print_level=debug_print_level, &
2033 : filename="", &
2034 : each_iter_names=s2a("QS_SCF"), &
2035 : each_iter_values=(/0/), &
2036 36760 : citations=(/Fattebert2002, Andreussi2012, Yin2017/))
2037 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
2038 : description="The stride (X,Y,Z) used to write the cube file "// &
2039 : "(larger values result in smaller cube files). You can provide 3 "// &
2040 : "numbers (for X,Y,Z) or 1 number valid for all components.", &
2041 : n_var=-1, &
2042 : default_i_vals=(/2, 2, 2/), &
2043 : type_of_var=integer_t, &
2044 9190 : repeats=.FALSE.)
2045 9190 : CALL section_add_keyword(sub_print_key, keyword)
2046 9190 : CALL keyword_release(keyword)
2047 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2048 : description="Append the cube files when they already exist", &
2049 : default_l_val=.FALSE., &
2050 : lone_keyword_l_val=.TRUE., &
2051 9190 : repeats=.FALSE.)
2052 9190 : CALL section_add_keyword(sub_print_key, keyword)
2053 9190 : CALL keyword_release(keyword)
2054 9190 : CALL section_add_subsection(print_key, sub_print_key)
2055 9190 : CALL section_release(sub_print_key)
2056 :
2057 9190 : CALL section_add_subsection(section, print_key)
2058 9190 : CALL section_release(print_key)
2059 :
2060 9190 : END SUBROUTINE create_print_dft_section
2061 :
2062 : ! **************************************************************************************************
2063 : !> \brief ...
2064 : !> \param section ...
2065 : !> \author JGH
2066 : ! **************************************************************************************************
2067 9190 : SUBROUTINE create_bandstructure_section(section)
2068 : TYPE(section_type), POINTER :: section
2069 :
2070 : TYPE(keyword_type), POINTER :: keyword
2071 : TYPE(section_type), POINTER :: subsection
2072 :
2073 9190 : CPASSERT(.NOT. ASSOCIATED(section))
2074 : CALL section_create(section, __LOCATION__, name="BAND_STRUCTURE", &
2075 : description="Specifies the k-points used in band structure calculation.", &
2076 9190 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
2077 :
2078 9190 : NULLIFY (keyword)
2079 : CALL keyword_create(keyword, __LOCATION__, name="FILE_NAME", &
2080 : description="File name used for band structure", &
2081 : usage="FILE_NAME <filename>", default_c_val="", &
2082 9190 : type_of_var=char_t, n_var=1)
2083 9190 : CALL section_add_keyword(section, keyword)
2084 9190 : CALL keyword_release(keyword)
2085 :
2086 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2087 : variants=(/"ADDED_BANDS"/), &
2088 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2089 18380 : default_i_val=0)
2090 9190 : CALL section_add_keyword(section, keyword)
2091 9190 : CALL keyword_release(keyword)
2092 :
2093 9190 : NULLIFY (subsection)
2094 9190 : CALL create_kpoint_set_section(subsection)
2095 9190 : CALL section_add_subsection(section, subsection)
2096 9190 : CALL section_release(subsection)
2097 :
2098 9190 : END SUBROUTINE create_bandstructure_section
2099 :
2100 : ! **************************************************************************************************
2101 : !> \brief creates the input section for dealing with homo lumos, including dumping cubes
2102 : !> \param print_key ...
2103 : ! **************************************************************************************************
2104 9190 : SUBROUTINE create_mo_cubes_section(print_key)
2105 : TYPE(section_type), POINTER :: print_key
2106 :
2107 : TYPE(keyword_type), POINTER :: keyword
2108 :
2109 9190 : NULLIFY (keyword)
2110 :
2111 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_CUBES", &
2112 : description="Controls the printing of the molecular orbitals (MOs) as cube files."// &
2113 : " It can be used during a Real Time calculation to print the MOs."// &
2114 : " In this case, the density corresponding to the time dependent MO is printed"// &
2115 : " instead of the wave-function.", &
2116 9190 : print_level=high_print_level, filename="")
2117 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2118 : description="The stride (X,Y,Z) used to write the cube file "// &
2119 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2120 : " 1 number valid for all components.", &
2121 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2122 9190 : CALL section_add_keyword(print_key, keyword)
2123 9190 : CALL keyword_release(keyword)
2124 :
2125 : CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
2126 : description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
2127 : " Can also be useful in combination with STM calculations", &
2128 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2129 9190 : CALL section_add_keyword(print_key, keyword)
2130 9190 : CALL keyword_release(keyword)
2131 :
2132 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2133 : description="If the printkey is activated controls the number of lumos"// &
2134 : " that are printed and dumped as a cube (-1=all)", &
2135 9190 : default_i_val=0)
2136 9190 : CALL section_add_keyword(print_key, keyword)
2137 9190 : CALL keyword_release(keyword)
2138 : CALL keyword_create( &
2139 : keyword, __LOCATION__, name="nhomo", &
2140 : description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &
2141 : " eigenvalues are always all dumped", &
2142 9190 : default_i_val=1)
2143 9190 : CALL section_add_keyword(print_key, keyword)
2144 9190 : CALL keyword_release(keyword)
2145 :
2146 : CALL keyword_create( &
2147 : keyword, __LOCATION__, name="homo_list", &
2148 : description="If the printkey is activated controls the index of homos dumped as a cube,"// &
2149 : " eigenvalues are always all dumped. It overrides nhomo.", &
2150 : usage="HOMO_LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2151 9190 : n_var=-1, repeats=.TRUE.)
2152 9190 : CALL section_add_keyword(print_key, keyword)
2153 9190 : CALL keyword_release(keyword)
2154 :
2155 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2156 : description="append the cube files when they already exist", &
2157 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2158 9190 : CALL section_add_keyword(print_key, keyword)
2159 9190 : CALL keyword_release(keyword)
2160 :
2161 9190 : END SUBROUTINE create_mo_cubes_section
2162 :
2163 : ! **************************************************************************************************
2164 : !> \brief ...
2165 : !> \param print_key ...
2166 : ! **************************************************************************************************
2167 9190 : SUBROUTINE create_dos_section(print_key)
2168 :
2169 : TYPE(section_type), POINTER :: print_key
2170 :
2171 : TYPE(keyword_type), POINTER :: keyword
2172 :
2173 9190 : NULLIFY (keyword)
2174 :
2175 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
2176 : description="Print Density of States (DOS) (only available states from SCF)", &
2177 9190 : print_level=debug_print_level, common_iter_levels=1, filename="")
2178 :
2179 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2180 : description="Append the DOS obtained at different iterations to the output file. "// &
2181 : "By default the file is overwritten", &
2182 : usage="APPEND", default_l_val=.FALSE., &
2183 9190 : lone_keyword_l_val=.TRUE.)
2184 9190 : CALL section_add_keyword(print_key, keyword)
2185 9190 : CALL keyword_release(keyword)
2186 :
2187 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_E", &
2188 : description="Histogramm energy spacing.", &
2189 9190 : usage="DELTA_E 0.0005", type_of_var=real_t, default_r_val=0.001_dp)
2190 9190 : CALL section_add_keyword(print_key, keyword)
2191 9190 : CALL keyword_release(keyword)
2192 :
2193 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
2194 : description="Specify the number of digits used to print density and occupation", &
2195 9190 : default_i_val=4)
2196 9190 : CALL section_add_keyword(print_key, keyword)
2197 9190 : CALL keyword_release(keyword)
2198 :
2199 9190 : END SUBROUTINE create_dos_section
2200 :
2201 : ! **************************************************************************************************
2202 : !> \brief ...
2203 : !> \param print_key ...
2204 : ! **************************************************************************************************
2205 27570 : SUBROUTINE create_pdos_section(print_key)
2206 :
2207 : TYPE(section_type), POINTER :: print_key
2208 :
2209 : TYPE(keyword_type), POINTER :: keyword
2210 : TYPE(section_type), POINTER :: subsection
2211 :
2212 27570 : NULLIFY (subsection)
2213 27570 : NULLIFY (keyword)
2214 :
2215 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PDOS", &
2216 : description="Print out the DOS projected per kind and per angular momentum ", &
2217 27570 : print_level=debug_print_level, common_iter_levels=1, filename="")
2218 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2219 : description="Print out pdos distinguishing all angular momentum components.", &
2220 : usage="COMPONENTS", default_l_val=.FALSE., &
2221 27570 : lone_keyword_l_val=.TRUE.)
2222 27570 : CALL section_add_keyword(print_key, keyword)
2223 27570 : CALL keyword_release(keyword)
2224 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2225 : description="Append the pdos obtained at different iterations to the pdos output file. "// &
2226 : "By default the file is overwritten", &
2227 : usage="APPEND", default_l_val=.FALSE., &
2228 27570 : lone_keyword_l_val=.TRUE.)
2229 27570 : CALL section_add_keyword(print_key, keyword)
2230 27570 : CALL keyword_release(keyword)
2231 : CALL keyword_create( &
2232 : keyword, __LOCATION__, name="NLUMO", &
2233 : description="Number of virtual orbitals to be added to the MO set (-1=all)."//newline// &
2234 : "CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.", &
2235 27570 : usage="NLUMO integer", default_i_val=0)
2236 27570 : CALL section_add_keyword(print_key, keyword)
2237 27570 : CALL keyword_release(keyword)
2238 : CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_MO", &
2239 : description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", &
2240 27570 : usage="OUT_EACH_MO integer", default_i_val=-1)
2241 27570 : CALL section_add_keyword(print_key, keyword)
2242 27570 : CALL keyword_release(keyword)
2243 :
2244 : CALL section_create(subsection, __LOCATION__, name="LDOS", &
2245 : description="Controls the printing of local PDOS, projected on subsets"// &
2246 : " of atoms given through lists", &
2247 27570 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2248 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS", &
2249 : description="Print out pdos distinguishing all angular momentum components.", &
2250 : usage="COMPONENTS", default_l_val=.FALSE., &
2251 27570 : lone_keyword_l_val=.TRUE.)
2252 27570 : CALL section_add_keyword(subsection, keyword)
2253 27570 : CALL keyword_release(keyword)
2254 :
2255 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2256 : description="Specifies a list of indexes of atoms where to project the DOS ", &
2257 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2258 27570 : n_var=-1, repeats=.TRUE.)
2259 27570 : CALL section_add_keyword(subsection, keyword)
2260 27570 : CALL keyword_release(keyword)
2261 :
2262 27570 : CALL section_add_subsection(print_key, subsection)
2263 27570 : CALL section_release(subsection)
2264 :
2265 : CALL section_create(subsection, __LOCATION__, name="R_LDOS", &
2266 : description="Controls the printing of local PDOS, projected on 3D volume in real space,"// &
2267 : " the volume is defined in terms of position with respect to atoms in the lists", &
2268 27570 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
2269 :
2270 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
2271 : description="Specifies a list of indexes of atoms used to define the real space volume ", &
2272 : usage="LIST {integer} {integer} .. {integer} ", type_of_var=integer_t, &
2273 27570 : n_var=-1, repeats=.TRUE.)
2274 27570 : CALL section_add_keyword(subsection, keyword)
2275 27570 : CALL keyword_release(keyword)
2276 :
2277 : CALL keyword_create(keyword, __LOCATION__, name="XRANGE", &
2278 : description="range of positions in Cartesian direction x: all grid points within "// &
2279 : "this range from at least one atom of the list are considered", &
2280 27570 : usage="XRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2281 27570 : CALL section_add_keyword(subsection, keyword)
2282 27570 : CALL keyword_release(keyword)
2283 : CALL keyword_create(keyword, __LOCATION__, name="YRANGE", &
2284 : description="range of positions in Cartesian direction y: all grid points within "// &
2285 : "this range from at least one atom of the list are considered", &
2286 27570 : usage="YRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2287 27570 : CALL section_add_keyword(subsection, keyword)
2288 27570 : CALL keyword_release(keyword)
2289 : CALL keyword_create(keyword, __LOCATION__, name="ZRANGE", &
2290 : description="range of positions in Cartesian direction z: all grid points within "// &
2291 : "this range from at least one atom of the list are considered", &
2292 27570 : usage="ZRANGE -10.0 10.0", unit_str="angstrom", n_var=2, type_of_var=real_t)
2293 27570 : CALL section_add_keyword(subsection, keyword)
2294 27570 : CALL keyword_release(keyword)
2295 :
2296 : CALL keyword_create(keyword, __LOCATION__, name="ERANGE", &
2297 : description="only project states with the eigenvalues in the given interval. "// &
2298 : "Default is all states.", &
2299 27570 : usage="ERANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
2300 27570 : CALL section_add_keyword(subsection, keyword)
2301 27570 : CALL keyword_release(keyword)
2302 :
2303 27570 : CALL section_add_subsection(print_key, subsection)
2304 27570 : CALL section_release(subsection)
2305 :
2306 27570 : END SUBROUTINE create_pdos_section
2307 :
2308 : ! **************************************************************************************************
2309 : !> \brief ...
2310 : !> \param print_key ...
2311 : ! **************************************************************************************************
2312 9190 : SUBROUTINE create_wannier_section(print_key)
2313 :
2314 : TYPE(section_type), POINTER :: print_key
2315 :
2316 : TYPE(keyword_type), POINTER :: keyword
2317 :
2318 9190 : NULLIFY (keyword)
2319 :
2320 : CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER90", &
2321 : description="Interface to Wannier90 code. (EXPERIMENTAL)", &
2322 9190 : print_level=debug_print_level, common_iter_levels=1, filename="")
2323 :
2324 : CALL keyword_create(keyword, __LOCATION__, name="SEED_NAME", &
2325 : description="The seedname for the Wannier90 calculation (body of filenames).", &
2326 : usage="SEED_NAME filename", default_c_val="wannier90", &
2327 9190 : n_var=1, type_of_var=char_t)
2328 9190 : CALL section_add_keyword(print_key, keyword)
2329 9190 : CALL keyword_release(keyword)
2330 :
2331 : CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", &
2332 : description="The dimensions of the Monkhorst-Pack k-point grid. ", &
2333 9190 : usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t)
2334 9190 : CALL section_add_keyword(print_key, keyword)
2335 9190 : CALL keyword_release(keyword)
2336 :
2337 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
2338 : variants=(/"ADDED_BANDS"/), &
2339 : description="Number of MOs/Bands added to the Band Structure calculation.", &
2340 18380 : default_i_val=0)
2341 9190 : CALL section_add_keyword(print_key, keyword)
2342 9190 : CALL keyword_release(keyword)
2343 :
2344 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_BANDS", &
2345 : description="List of Bands excluded in the Wannier calculation.", &
2346 : usage="EXCLUDE_BANDS b1 b2 ...", n_var=-1, repeats=.TRUE., &
2347 9190 : type_of_var=integer_t)
2348 9190 : CALL section_add_keyword(print_key, keyword)
2349 9190 : CALL keyword_release(keyword)
2350 :
2351 : CALL keyword_create(keyword, __LOCATION__, name="WANNIER_FUNCTIONS", &
2352 : description="Number of Wannier functions to be calculated. ", &
2353 : usage="WANNIER_FUNCTIONS 6", n_var=1, default_i_val=0, &
2354 9190 : repeats=.TRUE., type_of_var=integer_t)
2355 9190 : CALL section_add_keyword(print_key, keyword)
2356 9190 : CALL keyword_release(keyword)
2357 :
2358 9190 : END SUBROUTINE create_wannier_section
2359 :
2360 : ! **************************************************************************************************
2361 : !> \brief ...
2362 : !> \param print_key ...
2363 : ! **************************************************************************************************
2364 9190 : SUBROUTINE create_stm_section(print_key)
2365 : TYPE(section_type), POINTER :: print_key
2366 :
2367 : TYPE(keyword_type), POINTER :: keyword
2368 :
2369 9190 : NULLIFY (keyword)
2370 :
2371 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STM", &
2372 : description="Controls the printing of cubes for the generation of STM images.", &
2373 9190 : print_level=debug_print_level, filename="")
2374 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2375 : description="The stride (X,Y,Z) used to write the cube file "// &
2376 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2377 : " 1 number valid for all components.", &
2378 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2379 9190 : CALL section_add_keyword(print_key, keyword)
2380 9190 : CALL keyword_release(keyword)
2381 :
2382 : CALL keyword_create(keyword, __LOCATION__, name="nlumo", &
2383 : description="If the printkey is activated controls the number of additional lumos"// &
2384 : " that are computed to be able to reproduce STM images obtained"// &
2385 : " from positive bias (imaging unoccupied states)", &
2386 9190 : default_i_val=0)
2387 9190 : CALL section_add_keyword(print_key, keyword)
2388 9190 : CALL keyword_release(keyword)
2389 :
2390 : CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
2391 : description="Bias energy for scanning tunneling microscopy (STM) image generation. "// &
2392 : "Orbital densities are summed according to the bias energy. "// &
2393 : "For negative values, states in the range ]EF+bias,EF] are summed, "// &
2394 : "While positive values sum states in the range [EF,EF+bias[. "// &
2395 : "If positive biases are used, sufficiently many unoccupied stated "// &
2396 : "(see ADDED_MOS and NLUMO ) should be computed.", &
2397 9190 : n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
2398 9190 : CALL section_add_keyword(print_key, keyword)
2399 9190 : CALL keyword_release(keyword)
2400 :
2401 : CALL keyword_create(keyword, __LOCATION__, name="TH_TORB", &
2402 : description="Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images", &
2403 : repeats=.TRUE., &
2404 : default_i_val=orb_s, &
2405 : usage="TH_TORB s dz2", &
2406 : enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), &
2407 : enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), &
2408 : enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", &
2409 9190 : "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital"))
2410 9190 : CALL section_add_keyword(print_key, keyword)
2411 9190 : CALL keyword_release(keyword)
2412 :
2413 : CALL keyword_create(keyword, __LOCATION__, name="REF_ENERGY", &
2414 : description="By default the reference energy is the Fermi energy. In order to compare"// &
2415 : " with STS experiments, where specific energy ranges are addressed, here"// &
2416 : " one can set a different reference energy."// &
2417 : " The energy range is anyway controlled by the BIAS", &
2418 9190 : type_of_var=real_t, default_r_val=0.0_dp, unit_str='eV')
2419 9190 : CALL section_add_keyword(print_key, keyword)
2420 9190 : CALL keyword_release(keyword)
2421 :
2422 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2423 : description="append the cube files when they already exist", &
2424 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2425 9190 : CALL section_add_keyword(print_key, keyword)
2426 9190 : CALL keyword_release(keyword)
2427 :
2428 9190 : END SUBROUTINE create_stm_section
2429 :
2430 : ! **************************************************************************************************
2431 : !> \brief ...
2432 : !> \param section ...
2433 : ! **************************************************************************************************
2434 9190 : SUBROUTINE create_wfn_mix_section(section)
2435 :
2436 : TYPE(section_type), POINTER :: section
2437 :
2438 : TYPE(keyword_type), POINTER :: keyword
2439 : TYPE(section_type), POINTER :: subsection
2440 :
2441 9190 : NULLIFY (subsection)
2442 9190 : NULLIFY (keyword)
2443 :
2444 9190 : CPASSERT(.NOT. ASSOCIATED(section))
2445 :
2446 : CALL section_create(section, __LOCATION__, name="WFN_MIX", &
2447 : description="A section that allows manipulation of the MO coeffs, "// &
2448 : "e.g. for changing a ground state into an excited state. "// &
2449 : "Starting from a copy of the original MOs, changes can be made "// &
2450 : "by adding linear combinations of HOMO/LUMO of the original MOs to the result MOs. "// &
2451 : "This method is called after an SCF optimization or before an RTP run if "// &
2452 : "INITIAL_WFN=RESTART_WFN. Note that if called after an SCF optimization, a restart file "// &
2453 : "with the mixed MOs is saved. This is not the case for an RTP with "// &
2454 : "INITIAL_WFN=RESTART_WFN.", &
2455 9190 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2456 :
2457 : CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE_MOS", &
2458 : description="If set to True, the active molecular orbitals in memory will be replaced by the mixed wfn "// &
2459 : "at the end of the wfn mixing procedure. For instance, you can then use this new set of MOs to perform "// &
2460 : "RTP or EMD directly. Note that in the case of an RTP run with INITIAL_WFN=RESTART_WFN, the OVERWRITE_MOS "// &
2461 : "keyword is not used.", &
2462 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2463 9190 : CALL section_add_keyword(section, keyword)
2464 9190 : CALL keyword_release(keyword)
2465 :
2466 : CALL section_create(subsection, __LOCATION__, name="UPDATE", &
2467 : description="Update a result MO with with a linear combination of original MOs."// &
2468 : " This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x. "// &
2469 : "RESULT is (y), RESULT_SCALE is (a), ORIG is (x), ORIG_SCALE is (b)", &
2470 9190 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2471 :
2472 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MO_INDEX", &
2473 : description="Index of the MO (y) to be modified. Counting down in energy: "// &
2474 : "set to 1 for the highest MO, to 3 for the highest MO-2.", &
2475 9190 : usage="RESULT_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2476 9190 : CALL section_add_keyword(subsection, keyword)
2477 9190 : CALL keyword_release(keyword)
2478 :
2479 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_MARKED_STATE", &
2480 : description="Specifies the MO according to "// &
2481 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2482 : "of MARK_STATES in MOLECULAR_STATES", &
2483 9190 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2484 9190 : CALL section_add_keyword(subsection, keyword)
2485 9190 : CALL keyword_release(keyword)
2486 :
2487 : CALL keyword_create(keyword, __LOCATION__, name="REVERSE_MO_INDEX", &
2488 : description="Reverses the index order of the OCCUPIED and EXTERNAL MOs. With this keyword "// &
2489 : "ORIG_MO_INDEX/RESULT_MO_INDEX 1 point to the lowest energy MO (instead of the highest) "// &
2490 : "and counts up in energy. The VIRTUAL MOs indexing is unchanged.", &
2491 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2492 9190 : CALL section_add_keyword(subsection, keyword)
2493 9190 : CALL keyword_release(keyword)
2494 :
2495 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", &
2496 : description="Spin of the MO (y) to be modified.", &
2497 : enum_c_vals=s2a("Alpha", "Beta"), &
2498 : enum_i_vals=(/1, 2/), & ! direct index in array
2499 : default_i_val=1, &
2500 9190 : enum_desc=s2a("Majority spin", "Minority spin"))
2501 9190 : CALL section_add_keyword(subsection, keyword)
2502 9190 : CALL keyword_release(keyword)
2503 :
2504 : CALL keyword_create(keyword, __LOCATION__, name="RESULT_SCALE", &
2505 : description="Scaling factor of the result variable (a).", &
2506 9190 : usage="RESULT_SCALE 0.0", type_of_var=real_t)
2507 9190 : CALL section_add_keyword(subsection, keyword)
2508 9190 : CALL keyword_release(keyword)
2509 :
2510 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MO_INDEX", &
2511 : description="Index of the original MO (x). "// &
2512 : "If ORIG_TYPE is OCCUPIED, it counts down in energy: set to 1 to point to "// &
2513 : "the highest MO and to 3 for the highest MO-2. "// &
2514 : "If ORIG_TYPE is VIRTUAL, it counts up in energy: set to 1 to point to "// &
2515 : "the lowest virtual MO and to 3 for the lowest MO+2. "// &
2516 : "If ORIG_TYPE is EXTERNAL, it counts down in energy for the external "// &
2517 : "set of MOs: set to 1 to point to the highest MO and to 3 for the highest MO-2. "// &
2518 : "Do not set to zero or negative values.", &
2519 9190 : usage="ORIG_MO_INDEX 1", type_of_var=integer_t, default_i_val=0)
2520 9190 : CALL section_add_keyword(subsection, keyword)
2521 9190 : CALL keyword_release(keyword)
2522 :
2523 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_MARKED_STATE", &
2524 : description="Specifies the MO according to "// &
2525 : "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// &
2526 : "of MARK_STATES in MOLECULAR_STATES", &
2527 9190 : usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0)
2528 9190 : CALL section_add_keyword(subsection, keyword)
2529 9190 : CALL keyword_release(keyword)
2530 :
2531 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", &
2532 : description="Spin of the MO (x) to be modified.", &
2533 : enum_c_vals=s2a("Alpha", "Beta"), &
2534 : enum_i_vals=(/1, 2/), & ! direct index in array
2535 : default_i_val=1, &
2536 9190 : enum_desc=s2a("Majority spin", "Minority spin"))
2537 9190 : CALL section_add_keyword(subsection, keyword)
2538 9190 : CALL keyword_release(keyword)
2539 :
2540 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_SCALE", &
2541 : description="Scaling factor of the original variable (b).", &
2542 9190 : usage="ORIG_SCALE 0.0", type_of_var=real_t)
2543 9190 : CALL section_add_keyword(subsection, keyword)
2544 9190 : CALL keyword_release(keyword)
2545 :
2546 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_TYPE", &
2547 : description="Type of the original MO. Note that if ADDED_MOS was used in the "// &
2548 : "SCF construction of the MO matrix, these extra MOs are also treated as OCCUPIED. ", &
2549 : enum_c_vals=s2a("OCCUPIED", "VIRTUAL", 'EXTERNAL'), &
2550 : usage="ORIG_TYPE OCCUPIED", &
2551 : default_i_val=wfn_mix_orig_occ, &
2552 : enum_desc=s2a("The original MO is the result of the SCF procedure. This can also contain "// &
2553 : "unoccupied MOs if the SCF%ADDED_MOS keyword was used.", &
2554 : "The original MO is taken from the result of additional MOs calculated a "// &
2555 : "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", &
2556 : "The orginal MO is from an external .wfn file. Use the keyword "// &
2557 : "ORIG_EXT_FILE_NAME to define its name."), &
2558 9190 : enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/))
2559 9190 : CALL section_add_keyword(subsection, keyword)
2560 9190 : CALL keyword_release(keyword)
2561 :
2562 : CALL keyword_create(keyword, __LOCATION__, name="ORIG_EXT_FILE_NAME", &
2563 : description="Name of the wavefunction file to read the original MO from. "// &
2564 : "For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. "// &
2565 : "If no file is specified, the run will crash. "// &
2566 : "Currently, a RTP restart file (.rtpwfn) cannot be used as reference. "// &
2567 : "Currently, this file SHALL have the basis set, number of MO and the same number of spin as the one "// &
2568 : "from the SCF cycle.", &
2569 : usage="ORIG_EXT_FILE_NAME <FILENAME>", &
2570 9190 : default_lc_val="EMPTY")
2571 9190 : CALL section_add_keyword(subsection, keyword)
2572 9190 : CALL keyword_release(keyword)
2573 :
2574 9190 : CALL section_add_subsection(section, subsection)
2575 9190 : CALL section_release(subsection)
2576 :
2577 9190 : END SUBROUTINE create_wfn_mix_section
2578 :
2579 : ! **************************************************************************************************
2580 : !> \brief Creates the section for cube files related to the implicit Poisson solver.
2581 : !> \param section the section to be created
2582 : !> \par History
2583 : !> 03.2016 refactored from create_print_dft_section [Hossein Bani-Hashemian]
2584 : !> \author Mohammad Hossein Bani-Hashemian
2585 : ! **************************************************************************************************
2586 9190 : SUBROUTINE create_implicit_psolver_section(section)
2587 : TYPE(section_type), POINTER :: section
2588 :
2589 : TYPE(keyword_type), POINTER :: keyword
2590 : TYPE(section_type), POINTER :: print_key
2591 :
2592 9190 : CPASSERT(.NOT. ASSOCIATED(section))
2593 : CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", &
2594 : description="Controls printing of cube files for data from the implicit "// &
2595 : "(generalized) Poisson solver.", &
2596 : citations=(/BaniHashemian2016/), &
2597 18380 : n_keywords=0, n_subsections=3, repeats=.FALSE.)
2598 :
2599 9190 : NULLIFY (keyword, print_key)
2600 :
2601 : ! dielectric constant function
2602 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIELECTRIC_CUBE", &
2603 : description="Controls the printing of a cube file with dielectric constant from "// &
2604 : "the implicit (generalized) Poisson solver.", &
2605 9190 : print_level=high_print_level, filename="")
2606 :
2607 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2608 : description="The stride (X,Y,Z) used to write the cube file "// &
2609 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2610 : " 1 number valid for all components.", &
2611 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2612 9190 : CALL section_add_keyword(print_key, keyword)
2613 9190 : CALL keyword_release(keyword)
2614 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2615 : description="append the cube files when they already exist", &
2616 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2617 9190 : CALL section_add_keyword(print_key, keyword)
2618 9190 : CALL keyword_release(keyword)
2619 :
2620 9190 : CALL section_add_subsection(section, print_key)
2621 9190 : CALL section_release(print_key)
2622 :
2623 : ! dirichlet type constraints
2624 : CALL cp_print_key_section_create( &
2625 : print_key, __LOCATION__, "DIRICHLET_BC_CUBE", &
2626 : description="Controls the printing of cube files with unit step functions (constraints)"// &
2627 : " representing Dirichlet-type (boundary) regions defined in the implicit (generalized) Poisson"// &
2628 : " solver section. The regions remain unchanged throughout the calculations. If the Dirichlet"// &
2629 : " regions are relatively large and/or the number of partitions is quite high, in order to save memory,"// &
2630 : " generate the cube files in early steps and perform the rest of the calculations with this keyword"// &
2631 : " switched off.", &
2632 9190 : print_level=high_print_level, filename="")
2633 :
2634 : CALL keyword_create(keyword, __LOCATION__, name="TILE_CUBES", &
2635 : description="Print tiles that tessellate the Dirichlet regions into cube files. If TRUE, "// &
2636 : "generates cube files as many as the total number of tiles.", &
2637 : usage="TILE_CUBES <logical>", &
2638 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2639 9190 : CALL section_add_keyword(print_key, keyword)
2640 9190 : CALL keyword_release(keyword)
2641 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2642 : description="The stride (X,Y,Z) used to write the cube file "// &
2643 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2644 : " 1 number valid for all components.", &
2645 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2646 9190 : CALL section_add_keyword(print_key, keyword)
2647 9190 : CALL keyword_release(keyword)
2648 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2649 : description="append the cube files when they already exist", &
2650 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2651 9190 : CALL section_add_keyword(print_key, keyword)
2652 9190 : CALL keyword_release(keyword)
2653 :
2654 9190 : CALL section_add_subsection(section, print_key)
2655 9190 : CALL section_release(print_key)
2656 :
2657 : ! charge introduced by Lagrange multipliers
2658 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DIRICHLET_CSTR_CHARGE_CUBE", &
2659 : description="Controls the printing of cube files with penalty charges induced to "// &
2660 : "Dirichlet regions by Lagrange multipliers (implicit Poisson solver).", &
2661 9190 : print_level=high_print_level, filename="")
2662 :
2663 : CALL keyword_create(keyword, __LOCATION__, name="stride", &
2664 : description="The stride (X,Y,Z) used to write the cube file "// &
2665 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
2666 : " 1 number valid for all components.", &
2667 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
2668 9190 : CALL section_add_keyword(print_key, keyword)
2669 9190 : CALL keyword_release(keyword)
2670 : CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
2671 : description="append the cube files when they already exist", &
2672 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2673 9190 : CALL section_add_keyword(print_key, keyword)
2674 9190 : CALL keyword_release(keyword)
2675 :
2676 9190 : CALL section_add_subsection(section, print_key)
2677 9190 : CALL section_release(print_key)
2678 :
2679 9190 : END SUBROUTINE create_implicit_psolver_section
2680 :
2681 : ! **************************************************************************************************
2682 : !> \brief creates the interpolation section for the periodic QM/MM
2683 : !> \param section ...
2684 : !> \author tlaino
2685 : ! **************************************************************************************************
2686 9190 : SUBROUTINE create_gspace_interp_section(section)
2687 : TYPE(section_type), POINTER :: section
2688 :
2689 : TYPE(keyword_type), POINTER :: keyword
2690 : TYPE(section_type), POINTER :: print_key
2691 :
2692 9190 : CPASSERT(.NOT. ASSOCIATED(section))
2693 : CALL section_create(section, __LOCATION__, name="interpolator", &
2694 : description="controls the interpolation for the G-space term", &
2695 9190 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
2696 :
2697 9190 : NULLIFY (keyword, print_key)
2698 :
2699 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
2700 : description="the approximate inverse to use to get the starting point"// &
2701 : " for the linear solver of the spline3 methods", &
2702 : usage="kind spline3", &
2703 : default_i_val=precond_spl3_aint, &
2704 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2705 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2706 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2707 9190 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2708 9190 : CALL section_add_keyword(section, keyword)
2709 9190 : CALL keyword_release(keyword)
2710 :
2711 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
2712 : description="The preconditioner used"// &
2713 : " for the linear solver of the spline3 methods", &
2714 : usage="kind spline3", &
2715 : default_i_val=precond_spl3_3, &
2716 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", &
2717 : "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
2718 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, &
2719 9190 : precond_spl3_aint2, precond_spl3_2, precond_spl3_3/))
2720 9190 : CALL section_add_keyword(section, keyword)
2721 9190 : CALL keyword_release(keyword)
2722 :
2723 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
2724 : description="accuracy on the solution for spline3 the interpolators", &
2725 9190 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
2726 9190 : CALL section_add_keyword(section, keyword)
2727 9190 : CALL keyword_release(keyword)
2728 :
2729 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
2730 : description="accuracy on the residual for spline3 the interpolators", &
2731 9190 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
2732 9190 : CALL section_add_keyword(section, keyword)
2733 9190 : CALL keyword_release(keyword)
2734 :
2735 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
2736 : variants=(/'maxiter'/), &
2737 : description="the maximum number of iterations", &
2738 18380 : usage="max_iter 200", default_i_val=100)
2739 9190 : CALL section_add_keyword(section, keyword)
2740 9190 : CALL keyword_release(keyword)
2741 :
2742 9190 : NULLIFY (print_key)
2743 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
2744 : description="if convergence information about the linear solver"// &
2745 : " of the spline methods should be printed", &
2746 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
2747 : each_iter_values=(/10/), filename="__STD_OUT__", &
2748 9190 : add_last=add_last_numeric)
2749 9190 : CALL section_add_subsection(section, print_key)
2750 9190 : CALL section_release(print_key)
2751 :
2752 9190 : END SUBROUTINE create_gspace_interp_section
2753 :
2754 : END MODULE input_cp2k_print_dft
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