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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type,&
52 cp_to_string
53 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
54 cp_print_key_unit_nr
55 USE cp_subsys_types, ONLY: cp_subsys_type
56 USE cp_symmetry, ONLY: write_symmetry
57 USE distribution_1d_types, ONLY: distribution_1d_release,&
58 distribution_1d_type
59 USE distribution_methods, ONLY: distribute_molecules_1d
60 USE ec_env_types, ONLY: energy_correction_type
61 USE ec_environment, ONLY: ec_env_create,&
62 ec_write_input
63 USE et_coupling_types, ONLY: et_coupling_create
64 USE ewald_environment_types, ONLY: ewald_env_create,&
65 ewald_env_get,&
66 ewald_env_set,&
67 ewald_environment_type,&
68 read_ewald_section,&
69 read_ewald_section_tb
70 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
71 USE ewald_pw_types, ONLY: ewald_pw_create,&
72 ewald_pw_type
73 USE exstates_types, ONLY: excited_energy_type,&
74 exstate_create
75 USE external_potential_types, ONLY: get_potential,&
76 init_potential,&
77 set_potential
78 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
79 fist_nonbond_env_type
80 USE gamma, ONLY: init_md_ftable
81 USE global_types, ONLY: global_environment_type
82 USE hartree_local_methods, ONLY: init_coulomb_local
83 USE header, ONLY: dftb_header,&
84 qs_header,&
85 se_header,&
86 tblite_header,&
87 xtb_header
88 USE hfx_types, ONLY: compare_hfx_sections,&
89 hfx_create
90 USE input_constants, ONLY: &
91 atomic_guess, cdft_charge_constraint, debug_run, diag_ot, dispersion_d2, dispersion_d3, &
92 dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, do_method_gapw, &
93 do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, do_method_mndod, &
94 do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, do_method_pm6fm, &
95 do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, &
96 do_qmmm_swave, do_spin_density, general_roks, gfn1xtb, hden_atomic, kg_tnadd_embed_ri, &
97 linear_response_run, mtlr_atomic_perturbations, mtlr_reference_from_atomic, &
98 mtlr_reference_from_restart, rel_none, rel_trans_atom, restart_guess, sic_none, &
99 smear_energy_window, smear_fermi_dirac, smear_list, tblite_scc_mixer_tblite, &
100 tddfpt_kernel_none, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
101 vdw_pairpot_dftd4, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
102 wfi_use_guess_method_nr, wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
103 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
104 USE input_section_types, ONLY: section_get_ival,&
105 section_get_ivals,&
106 section_vals_get,&
107 section_vals_get_subs_vals,&
108 section_vals_type,&
109 section_vals_val_get
110 USE kg_environment, ONLY: kg_env_create
111 USE kinds, ONLY: default_string_length,&
112 dp
113 USE kpoint_methods, ONLY: kpoint_env_initialize,&
114 kpoint_initialize,&
115 kpoint_initialize_mos
116 USE kpoint_types, ONLY: get_kpoint_info,&
117 kpoint_create,&
118 kpoint_reset_initialization,&
119 kpoint_type,&
120 read_kpoint_section,&
121 set_kpoint_info,&
122 write_kpoint_info
123 USE lri_environment_init, ONLY: lri_env_basis,&
124 lri_env_init
125 USE lri_environment_types, ONLY: lri_environment_type
126 USE machine, ONLY: m_flush
127 USE mathconstants, ONLY: pi
128 USE message_passing, ONLY: mp_para_env_type
129 USE molecule_kind_types, ONLY: molecule_kind_type,&
130 write_molecule_kind_set
131 USE molecule_types, ONLY: molecule_type
132 USE mp2_setup, ONLY: read_mp2_section
133 USE mp2_types, ONLY: mp2_env_create,&
134 mp2_type
135 USE multipole_types, ONLY: do_multipole_none
136 USE orbital_pointers, ONLY: init_orbital_pointers
137 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
138 USE particle_methods, ONLY: write_particle_distances,&
139 write_qs_particle_coordinates,&
140 write_structure_data
141 USE particle_types, ONLY: particle_type
142 USE physcon, ONLY: kelvin
143 USE pw_env_types, ONLY: pw_env_type
144 USE qmmm_types_low, ONLY: qmmm_env_qm_type
145 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
146 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
147 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
148 qs_dftb_pairpot_type
149 USE qs_dftb_utils, ONLY: get_dftb_atom_param
150 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
151 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
152 USE qs_dispersion_types, ONLY: qs_dispersion_type
153 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
154 qs_write_dispersion
155 USE qs_energy_types, ONLY: allocate_qs_energy,&
156 qs_energy_type
157 USE qs_environment_methods, ONLY: qs_env_setup
158 USE qs_environment_types, ONLY: get_qs_env,&
159 qs_environment_type,&
160 set_qs_env
161 USE qs_force_types, ONLY: qs_force_type
162 USE qs_gcp_types, ONLY: qs_gcp_type
163 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
164 qs_gcp_init
165 USE qs_harris_types, ONLY: harris_rhoin_init,&
166 harris_type
167 USE qs_harris_utils, ONLY: harris_env_create,&
168 harris_write_input
169 USE qs_interactions, ONLY: init_interaction_radii,&
170 init_se_nlradius,&
171 write_core_charge_radii,&
172 write_paw_radii,&
173 write_pgf_orb_radii,&
174 write_ppl_radii,&
175 write_ppnl_radii
176 USE qs_kind_types, ONLY: &
177 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
178 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
179 write_qs_kind_set
180 USE qs_ks_types, ONLY: qs_ks_env_create,&
181 qs_ks_env_type,&
182 set_ks_env
183 USE qs_local_rho_types, ONLY: local_rho_type
184 USE qs_mo_types, ONLY: allocate_mo_set,&
185 mo_set_type
186 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
187 USE qs_rho0_methods, ONLY: init_rho0
188 USE qs_rho0_types, ONLY: rho0_mpole_type
189 USE qs_rho_atom_methods, ONLY: init_rho_atom
190 USE qs_rho_atom_types, ONLY: rho_atom_type
191 USE qs_subsys_methods, ONLY: qs_subsys_create
192 USE qs_subsys_types, ONLY: qs_subsys_get,&
193 qs_subsys_set,&
194 qs_subsys_type
195 USE qs_wf_history_methods, ONLY: wfi_create,&
196 wfi_create_for_kp
197 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
198 wfi_release
199 USE rel_control_types, ONLY: rel_c_create,&
200 rel_c_read_parameters,&
201 rel_control_type
202 USE scf_control_types, ONLY: scf_c_create,&
203 scf_c_read_parameters,&
204 scf_c_write_parameters,&
205 scf_control_type
206 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
207 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
208 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
209 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
210 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
211 semi_empirical_si_type
212 USE semi_empirical_types, ONLY: se_taper_create,&
213 se_taper_type
214 USE semi_empirical_utils, ONLY: se_cutoff_compatible
215 USE skala_gpw_functional, ONLY: xc_section_uses_native_skala_evaluator,&
216 xc_section_uses_skala_model
217 USE tblite_interface, ONLY: tb_get_basis,&
218 tb_init_geometry,&
219 tb_init_wf,&
220 tb_set_calculator
221 USE transport, ONLY: transport_env_create
222 USE xc_derivatives, ONLY: xc_functionals_get_needs
223 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
224 USE xtb_parameters, ONLY: init_xtb_basis,&
225 xtb_parameters_init,&
226 xtb_parameters_set,&
227 xtb_spinpol_ext,&
228 xtb_spinpol_init
229 USE xtb_potentials, ONLY: xtb_pp_radius
230 USE xtb_types, ONLY: allocate_xtb_atom_param,&
231 get_xtb_atom_param,&
232 set_xtb_atom_param,&
233 write_xtb_atom_param
234#include "./base/base_uses.f90"
235
236 IMPLICIT NONE
237
238 PRIVATE
239
240 ! *** Global parameters ***
241 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
242
243 ! *** Public subroutines ***
244 PUBLIC :: qs_init
245
246CONTAINS
247
248! **************************************************************************************************
249!> \brief Reject unsupported GAPW low-spin ROKS inputs before basis, grid and HFX setup.
250!> \param dft_control DFT and Quickstep controls read from input
251!> \param dft_section DFT input section
252!> \param subsys_section Subsystem input section, including all atomic kinds
253! **************************************************************************************************
254 SUBROUTINE check_gapw_low_spin_roks(dft_control, dft_section, subsys_section)
255 TYPE(dft_control_type), POINTER :: dft_control
256 TYPE(section_vals_type), POINTER :: dft_section, subsys_section
257
258 INTEGER :: irep, nrep, option
259 LOGICAL :: active, explicit
260 TYPE(section_vals_type), POINTER :: section, subsection, xc_section
261 TYPE(xc_rho_cflags_type) :: needs
262
263 IF (.NOT. dft_control%low_spin_roks) RETURN
264 IF (dft_control%qs_control%gapw_xc) THEN
265 CALL cp_abort(__location__, "GAPW_XC is not compatible with low spin ROKS method.")
266 END IF
267 IF (.NOT. dft_control%qs_control%gapw) RETURN
268
269 IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN
270 CALL cp_abort(__location__, "GAPW low spin ROKS does not support GAPW_ACCURATE_XCINT.")
271 END IF
272 IF (dft_control%do_admm) THEN
273 CALL cp_abort(__location__, "ADMM not compatible with low spin ROKS method.")
274 END IF
275
276 ! Only XC and full-AO exchange are reevaluated for the spin configurations.
277 ! Other spin-dependent corrections would retain the high-spin contribution.
278 IF (dft_control%sic_method_id /= sic_none) THEN
279 CALL cp_abort(__location__, "GAPW low spin ROKS does not support SIC.")
280 END IF
281 IF (dft_control%qs_control%s2_restraint) THEN
282 CALL cp_abort(__location__, "GAPW low spin ROKS does not support S2 restraints.")
283 END IF
284 section => section_vals_get_subs_vals(subsys_section, "KIND")
285 CALL section_vals_get(section, n_repetition=nrep)
286 DO irep = 1, nrep
287 subsection => section_vals_get_subs_vals(section, "DFT_PLUS_U", i_rep_section=irep)
288 CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", l_val=active)
289 IF (active) CALL cp_abort(__location__, "GAPW low spin ROKS does not support DFT+U.")
290 END DO
291 section => section_vals_get_subs_vals(dft_section, "QS%DDAPC_RESTRAINT")
292 CALL section_vals_get(section, explicit=explicit, n_repetition=nrep)
293 IF (explicit) THEN
294 DO irep = 1, nrep
295 CALL section_vals_val_get(section, "TYPE_OF_DENSITY", i_rep_section=irep, i_val=option)
296 IF (option == do_spin_density) THEN
297 CALL cp_abort(__location__, "GAPW low spin ROKS does not support spin DDAPC restraints.")
298 END IF
299 END DO
300 END IF
301 section => section_vals_get_subs_vals(dft_section, "QS%CDFT%ATOM_GROUP")
302 CALL section_vals_get(section, explicit=explicit, n_repetition=nrep)
303 IF (explicit) THEN
304 DO irep = 1, nrep
305 CALL section_vals_val_get(section, "CONSTRAINT_TYPE", i_rep_section=irep, i_val=option)
306 IF (option /= cdft_charge_constraint) THEN
307 CALL cp_abort(__location__, "GAPW low spin ROKS does not support spin CDFT constraints.")
308 END IF
309 END DO
310 END IF
311
312 xc_section => section_vals_get_subs_vals(dft_section, "XC")
313 section => section_vals_get_subs_vals(xc_section, "HF")
314 CALL section_vals_get(section, explicit=explicit, n_repetition=nrep)
315 IF (explicit) THEN
316 IF (nrep /= 1) CALL cp_abort(__location__, "GAPW low spin ROKS requires a single HF section.")
317 CALL section_vals_val_get(section, "RI%_SECTION_PARAMETERS_", l_val=active)
318 IF (active) CALL cp_abort(__location__, "GAPW low spin ROKS does not support RI-HFX.")
319 CALL section_vals_val_get(section, "ACE%ACTIVE", l_val=active)
320 IF (active) CALL cp_abort(__location__, "GAPW low spin ROKS does not support ACE-HFX.")
321 CALL section_vals_val_get(section, "SCREENING%SCREEN_ON_INITIAL_P", l_val=active)
322 IF (active) CALL cp_abort(__location__, "GAPW low spin ROKS does not support SCREEN_ON_INITIAL_P.")
323 END IF
324 CALL section_vals_val_get(xc_section, "VDW_POTENTIAL%POTENTIAL_TYPE", i_val=option)
325 IF (option == xc_vdw_fun_nonloc) THEN
326 CALL cp_abort(__location__, "GAPW low spin ROKS does not support nonlocal vdW functionals.")
327 END IF
328 IF (dft_control%use_gauxc) THEN
329 IF (xc_section_uses_native_skala_evaluator(xc_section)) THEN
330 CALL cp_abort(__location__, &
331 "GAPW low spin ROKS requires the molecular GauXC grid, not native Skala grids.")
332 END IF
333 ELSE
334 section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
335 needs = xc_functionals_get_needs(section, lsd=.true., calc_potential=.true.)
336 IF (needs%laplace_rho .OR. needs%laplace_rho_spin) THEN
337 CALL cp_abort(__location__, "GAPW low spin ROKS does not support density-Laplacian functionals.")
338 END IF
339 END IF
340 END SUBROUTINE check_gapw_low_spin_roks
341
342! **************************************************************************************************
343!> \brief Read the input and the database files for the setup of the
344!> QUICKSTEP environment.
345!> \param qs_env ...
346!> \param para_env ...
347!> \param root_section ...
348!> \param globenv ...
349!> \param cp_subsys ...
350!> \param kpoint_env ...
351!> \param qmmm ...
352!> \param qmmm_env_qm ...
353!> \param force_env_section ...
354!> \param subsys_section ...
355!> \param use_motion_section ...
356!> \param silent ...
357!> \param multip ...
358!> \param charge ...
359!> \author Creation (22.05.2000,MK)
360! **************************************************************************************************
361 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
362 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
363 use_motion_section, silent, multip, charge)
364
365 TYPE(qs_environment_type), POINTER :: qs_env
366 TYPE(mp_para_env_type), POINTER :: para_env
367 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
368 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
369 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
370 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
371 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
372 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
373 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
374 LOGICAL, INTENT(IN) :: use_motion_section
375 LOGICAL, INTENT(IN), OPTIONAL :: silent
376 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
377
378 CHARACTER(LEN=default_string_length) :: basis_type
379 INTEGER :: ikind, method_id, nelectron_total, &
380 nkind, nkp_grid(3), tddfpt_kernel
381 LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm_rpa, do_bse, do_debug_fdiff, &
382 do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, do_ec_hfx, &
383 do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, do_ri_mp2, &
384 do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, do_wfc_low_scaling, &
385 do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, is_identical, is_semi, &
386 kpoint_explicit, kpoint_verbose, mp2_present, my_qmmm, ot_energies, owned_kpoints, &
387 qmmm_decoupl, same_except_frac, use_real_wfn, use_ref_cell
388 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
389 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
390 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
391 TYPE(cp_blacs_env_type), POINTER :: blacs_env
392 TYPE(dft_control_type), POINTER :: dft_control
393 TYPE(distribution_1d_type), POINTER :: local_particles
394 TYPE(energy_correction_type), POINTER :: ec_env
395 TYPE(excited_energy_type), POINTER :: exstate_env
396 TYPE(harris_type), POINTER :: harris_env
397 TYPE(kpoint_type), POINTER :: kpoints
398 TYPE(lri_environment_type), POINTER :: lri_env
399 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
400 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
401 TYPE(qs_ks_env_type), POINTER :: ks_env
402 TYPE(qs_subsys_type), POINTER :: subsys
403 TYPE(qs_wf_history_type), POINTER :: wf_history
404 TYPE(rel_control_type), POINTER :: rel_control
405 TYPE(scf_control_type), POINTER :: scf_control
406 TYPE(section_vals_type), POINTER :: active_space_section, dft_section, ec_hfx_section, &
407 ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, mp2_section, &
408 rpa_hfx_section, tddfpt_section, transport_section
409
410 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
411 qs_kind_set, kpoint_section, dft_section, ec_section, &
412 subsys, ks_env, dft_control, blacs_env)
413
414 CALL set_qs_env(qs_env, input=force_env_section)
415 IF (.NOT. ASSOCIATED(subsys_section)) THEN
416 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
417 END IF
418 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
419
420 ! QMMM
421 my_qmmm = .false.
422 IF (PRESENT(qmmm)) my_qmmm = qmmm
423 qmmm_decoupl = .false.
424 IF (PRESENT(qmmm_env_qm)) THEN
425 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
426 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
427 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
428 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole .AND. &
429 method_id /= do_method_dftb .AND. method_id /= do_method_xtb
430 END IF
431 qs_env%qmmm_env_qm => qmmm_env_qm
432 END IF
433 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
434
435 ! Possibly initialize arrays for SE
436 SELECT CASE (method_id)
437 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
438 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
439 CALL init_se_intd_array()
440 is_semi = .true.
441 CASE (do_method_xtb, do_method_dftb)
442 is_semi = .true.
443 CASE DEFAULT
444 is_semi = .false.
445 END SELECT
446
447 ALLOCATE (subsys)
448 CALL qs_subsys_create(subsys, para_env, &
449 force_env_section=force_env_section, &
450 subsys_section=subsys_section, &
451 use_motion_section=use_motion_section, &
452 root_section=root_section, &
453 cp_subsys=cp_subsys, &
454 elkind=is_semi, silent=silent)
455
456 ALLOCATE (ks_env)
457 CALL qs_ks_env_create(ks_env)
458 CALL set_ks_env(ks_env, subsys=subsys)
459 CALL set_qs_env(qs_env, ks_env=ks_env)
460
461 CALL qs_subsys_get(subsys, &
462 cell=my_cell, &
463 cell_ref=my_cell_ref, &
464 use_ref_cell=use_ref_cell, &
465 atomic_kind_set=atomic_kind_set, &
466 qs_kind_set=qs_kind_set, &
467 particle_set=particle_set)
468
469 CALL set_ks_env(ks_env, para_env=para_env)
470 IF (PRESENT(globenv)) THEN
471 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
472 globenv%blacs_repeatable)
473 ELSE
474 CALL cp_blacs_env_create(blacs_env, para_env)
475 END IF
476 CALL set_ks_env(ks_env, blacs_env=blacs_env)
477 CALL cp_blacs_env_release(blacs_env)
478
479 ! *** Setup the grids for the G-space Interpolation if any
480 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
481 force_env_section, subsys_section, para_env)
482
483 ! kpoints
484 IF (PRESENT(kpoint_env)) THEN
485 owned_kpoints = .false.
486 kpoints => kpoint_env
487 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
488 CALL kpoint_initialize(kpoints, particle_set, my_cell)
489 ELSE
490 owned_kpoints = .true.
491 NULLIFY (kpoints)
492 CALL kpoint_create(kpoints)
493 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
494 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
495 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
496 CALL section_vals_get(kpoint_section, explicit=kpoint_explicit)
497 ot_energies = .false.
498 CALL section_vals_val_get(qs_env%input, "DFT%SCF%OT%ENERGIES", l_val=ot_energies)
499 IF (.NOT. kpoint_explicit .AND. ot_energies) THEN
500 ! Use the production Mermin driver instead of maintaining a second sparse Gamma path.
501 CALL set_kpoint_info(kpoints, kp_scheme="GAMMA")
502 END IF
503 CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
504 IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.false.)
505 do_hfx = .false.
506 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
507 CALL section_vals_get(hfx_section, explicit=do_hfx)
508 do_exx = .false.
509 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
510 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
511 do_gw = .false.
512 gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
513 CALL section_vals_get(gw_section, explicit=do_gw)
514 IF (.NOT. do_gw) THEN
515 gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
516 CALL section_vals_get(gw_section, explicit=do_gw)
517 END IF
518 do_tddfpt = .false.
519 do_tddfpt_unsupported_kpoints = .false.
520 do_bse = .false.
521 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
522 CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
523 IF (do_tddfpt) THEN
524 CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
525 do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
526 IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
527 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
528 IF (use_real_wfn) THEN
529 CALL cp_abort(__location__, "K-point TDDFPT requires complex wavefunctions.")
530 END IF
531 END IF
532 CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
533 IF (.NOT. do_bse) THEN
534 CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
535 END IF
536 IF (.NOT. do_bse) THEN
537 CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
538 END IF
539 END IF
540 do_active_space = .false.
541 active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
542 CALL section_vals_get(active_space_section, explicit=do_active_space)
543 do_xtb_tblite = .false.
544 IF (method_id == do_method_xtb) THEN
545 CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
546 l_val=do_xtb_tblite)
547 END IF
548 do_dftb_scc = .false.
549 IF (method_id == do_method_dftb) THEN
550 CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
551 l_val=do_dftb_scc)
552 END IF
553 do_linear_response = .false.
554 IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
555 do_debug_fdiff = .false.
556 IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
557 IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
558 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
559 l_val=do_debug_forces)
560 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
561 l_val=do_debug_stress_tensor)
562 do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
563 END IF
564 do_mp2 = .false.
565 do_ri_mp2 = .false.
566 do_ri_sos_mp2 = .false.
567 do_ri_rpa = .false.
568 do_wfc_low_scaling = .false.
569 do_wfc_low_scaling_kpoints = .false.
570 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
571 CALL section_vals_get(mp2_section, explicit=mp2_present)
572 IF (mp2_present) THEN
573 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
574 l_val=do_mp2)
575 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
576 l_val=do_ri_mp2)
577 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
578 l_val=do_ri_sos_mp2)
579 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
580 l_val=do_ri_rpa)
581 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
582 l_val=do_wfc_low_scaling)
583 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
584 l_val=do_wfc_low_scaling_kpoints)
585 IF (.NOT. do_bse) THEN
586 CALL section_vals_val_get(qs_env%input, &
587 "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
588 l_val=do_bse)
589 END IF
590 END IF
591 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_gw, &
592 do_tddfpt_unsupported_kpoints, &
593 do_active_space, do_linear_response, &
594 do_debug_fdiff, &
595 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
596 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
597 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
598 do_xtb_tblite, .false.)
599 CALL kpoint_initialize(kpoints, particle_set, my_cell)
600 END IF
601
602 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
603 subsys_section, silent=silent, multip=multip, charge=charge)
604
605 CALL get_qs_env(qs_env, dft_control=dft_control)
606 IF (owned_kpoints) THEN
607 do_dftb_scc_high_l = .false.
608 IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
609 do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
610 END IF
611 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_gw, &
612 do_tddfpt_unsupported_kpoints, &
613 do_active_space, do_linear_response, &
614 do_debug_fdiff, &
615 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
616 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
617 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
618 do_xtb_tblite, do_dftb_scc_high_l, &
619 restricted=dftb_kpoint_sym_restricted)
620 final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
621 IF (final_kpoint_reinit) THEN
622 CALL kpoint_reset_initialization(kpoints)
623 CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
624 CALL kpoint_initialize(kpoints, particle_set, my_cell)
625 END IF
626 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
627 CALL write_kpoint_info(kpoints, dft_section=dft_section)
628 END IF
629 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
630 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
631 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
632 ELSE IF (method_id == do_method_rigpw) THEN
633 CALL cp_warn(__location__, "Experimental code: "// &
634 "RIGPW should only be used for testing.")
635 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
636 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
637 END IF
638
639 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
640 IF ((qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
641 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) .AND. &
642 method_id /= do_method_dftb .AND. method_id /= do_method_xtb) THEN
643 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
644 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
645 END IF
646 END IF
647
648 ! more kpoint stuff
649 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
650 IF (do_kpoints) THEN
651 IF (dft_control%qs_control%do_ls_scf) THEN
652 cpabort("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
653 END IF
654 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
655 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
656 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
657 CALL wfi_create_for_kp(wf_history)
658 END IF
659 ! basis set symmetry rotations
660 IF (do_kpoints) THEN
661 CALL qs_basis_rotation(qs_env, kpoints)
662 IF (dft_control%do_admm) THEN
663 CALL qs_basis_rotation(qs_env, kpoints, basis_type="AUX_FIT", storage_type="AUX_FIT")
664 END IF
665 END IF
666
667 do_hfx = .false.
668 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
669 CALL section_vals_get(hfx_section, explicit=do_hfx)
670 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
671 IF (do_hfx) THEN
672 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
673 nkp_grid = 1
674 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
675 IF (dft_control%do_admm) THEN
676 basis_type = 'AUX_FIT'
677 ELSE
678 basis_type = 'ORB'
679 END IF
680 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
681 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
682 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
683 END IF
684
685 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
686 CALL section_vals_get(mp2_section, explicit=mp2_present)
687 IF (mp2_present) THEN
688 cpassert(ASSOCIATED(qs_env%mp2_env))
689 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
690 ! create the EXX section if necessary
691 do_exx = .false.
692 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
693 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
694 IF (do_exx) THEN
695
696 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
697 ! ADMM (do_exx=.FALSE.)
698 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
699
700 ! Reuse the HFX integrals from the qs_env if applicable
701 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
702 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
703 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
704 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
705 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
706
707 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
708 IF (do_admm_rpa) THEN
709 basis_type = 'AUX_FIT'
710 ELSE
711 basis_type = 'ORB'
712 END IF
713 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
714 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
715 nelectron_total=nelectron_total)
716 ELSE
717 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
718 END IF
719 END IF
720 END IF
721
722 IF (dft_control%qs_control%do_kg) THEN
723 CALL cite_reference(iannuzzi2006)
724 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
725 END IF
726
727 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
728 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
729 l_val=qs_env%excited_state)
730 NULLIFY (exstate_env)
731 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
732 CALL set_qs_env(qs_env, exstate_env=exstate_env)
733
734 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
735 "PROPERTIES%ET_COUPLING")
736 CALL section_vals_get(et_coupling_section, explicit=do_et)
737 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
738
739 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
740 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
741 IF (qs_env%do_transport) THEN
742 CALL transport_env_create(qs_env)
743 END IF
744
745 CALL get_qs_env(qs_env, harris_env=harris_env)
746 IF (qs_env%harris_method) THEN
747 ! initialize the Harris input density and potential integrals
748 IF (harris_env%density_source == hden_atomic) THEN
749 CALL get_qs_env(qs_env, local_particles=local_particles)
750 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
751 local_particles, dft_control%nspins)
752 ELSE
753 harris_env%rhoin%nspin = dft_control%nspins
754 END IF
755 ! Print information of the HARRIS section
756 CALL harris_write_input(harris_env)
757 END IF
758
759 NULLIFY (ec_env)
760 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
761 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
762 l_val=qs_env%energy_correction)
763 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
764 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
765 CALL set_qs_env(qs_env, ec_env=ec_env)
766
767 IF (qs_env%energy_correction) THEN
768 ! Energy correction with Hartree-Fock exchange
769 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
770 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
771
772 IF (ec_env%do_ec_hfx) THEN
773
774 ! kpoints and HFX not yet compatible
775 IF (ec_env%do_kpoints) THEN
776 CALL cp_abort(__location__, &
777 "Energy correction methods with hybrid functionals "// &
778 "and kpoints is not yet available.")
779 END IF
780
781 ! Hybrid functionals require same basis
782 IF (ec_env%basis_inconsistent) THEN
783 CALL cp_abort(__location__, &
784 "Energy correction methods with hybrid functionals: "// &
785 "correction and ground state need to use the same basis. "// &
786 "Checked by comparing basis set names only.")
787 END IF
788
789 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
790 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
791 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
792 END IF
793
794 ec_env%reuse_hfx = .true.
795 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
796 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
797 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
798 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
799
800 IF (.NOT. ec_env%reuse_hfx) THEN
801 IF (ec_env%do_ec_admm) THEN
802 basis_type = 'AUX_FIT'
803 ELSE
804 basis_type = 'ORB'
805 END IF
806 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
807 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
808 nelectron_total=nelectron_total)
809 ELSE
810 ec_env%x_data => qs_env%x_data
811 END IF
812 END IF
813
814 ! Print information of the EC section
815 CALL ec_write_input(ec_env)
816
817 END IF
818
819 IF (dft_control%qs_control%do_almo_scf) THEN
820 CALL almo_scf_env_create(qs_env)
821 END IF
822
823 ! see if we have atomic relativistic corrections
824 CALL get_qs_env(qs_env, rel_control=rel_control)
825 IF (rel_control%rel_method /= rel_none) THEN
826 IF (rel_control%rel_transformation == rel_trans_atom) THEN
827 nkind = SIZE(atomic_kind_set)
828 DO ikind = 1, nkind
829 NULLIFY (rtmat)
830 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
831 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
832 END DO
833 END IF
834 END IF
835
836 END SUBROUTINE qs_init
837
838! **************************************************************************************************
839!> \brief Restrict atomic k-point symmetry for methods not supporting it yet
840!> \param kpoints ...
841!> \param method_id ...
842!> \param do_gw ...
843!> \param do_tddfpt ...
844!> \param do_active_space ...
845!> \param do_linear_response ...
846!> \param do_debug_fdiff ...
847!> \param do_mp2 ...
848!> \param do_rpa ...
849!> \param do_bse ...
850!> \param do_wfc_low_scaling ...
851!> \param do_wfc_low_scaling_kpoints ...
852!> \param do_xtb_tblite ...
853!> \param do_dftb_scc_high_l ...
854!> \param restricted ...
855! **************************************************************************************************
856 SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_gw, &
857 do_tddfpt, do_active_space, do_linear_response, &
858 do_debug_fdiff, &
859 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
860 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
861 do_dftb_scc_high_l, restricted)
862 TYPE(kpoint_type), POINTER :: kpoints
863 INTEGER, INTENT(IN) :: method_id
864 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_active_space, do_linear_response, &
865 do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
866 do_xtb_tblite, do_dftb_scc_high_l
867 LOGICAL, INTENT(OUT), OPTIONAL :: restricted
868
869 CHARACTER(LEN=default_string_length) :: kp_scheme, reason
870 LOGICAL :: full_grid, inversion_symmetry_only, &
871 kpoint_symmetry
872
873 IF (PRESENT(restricted)) restricted = .false.
874
875 reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
876 do_mp2, do_bse, do_xtb_tblite)
877 IF (len_trim(reason) > 0) THEN
878 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
879 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE") THEN
880 IF (trim(reason) == "GW") THEN
881 CALL cp_abort(__location__, &
882 "DFT%KPOINTS are not supported with GW; use "// &
883 "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
884 "for GW k-point sampling.")
885 ELSE
886 CALL cp_abort(__location__, &
887 "DFT%KPOINTS are not supported with "//trim(reason)// &
888 "; remove DFT%KPOINTS for these calculations.")
889 END IF
890 END IF
891 END IF
892 IF (do_active_space) THEN
893 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
894 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE" .AND. &
895 trim(kp_scheme) /= "GAMMA") THEN
896 CALL cp_abort(__location__, &
897 "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
898 "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
899 END IF
900 END IF
901
902 CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
903 inversion_symmetry_only=inversion_symmetry_only)
904 IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
905
906 reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_gw, &
907 do_tddfpt, do_active_space, do_linear_response, &
908 do_debug_fdiff, &
909 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
910 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
911 do_dftb_scc_high_l)
912 IF (len_trim(reason) == 0) RETURN
913
914 CALL cp_warn(__location__, &
915 "Atomic k-point symmetry is currently not implemented for "//trim(reason)// &
916 "; restricting to inversion/time-reversal symmetry.")
917 CALL set_kpoint_info(kpoints, inversion_symmetry_only=.true.)
918 IF (PRESENT(restricted)) restricted = .true.
919
920 END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
921
922! **************************************************************************************************
923!> \brief Return the reason why k-points are not enabled for a method
924!> \param method_id ...
925!> \param do_gw ...
926!> \param do_tddfpt ...
927!> \param do_linear_response ...
928!> \param do_mp2 ...
929!> \param do_bse ...
930!> \param do_xtb_tblite ...
931!> \return reason
932! **************************************************************************************************
933 FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
934 do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
935 INTEGER, INTENT(IN) :: method_id
936 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
937 do_mp2, do_bse, do_xtb_tblite
938 CHARACTER(LEN=default_string_length) :: reason
939
940 reason = ""
941 mark_used(do_gw)
942 mark_used(do_mp2)
943 mark_used(do_xtb_tblite)
944
945 IF (do_bse) THEN
946 reason = "BSE"
947 RETURN
948 END IF
949 IF (do_tddfpt) THEN
950 reason = "TDDFPT/TDDFT"
951 RETURN
952 END IF
953 IF (do_linear_response) THEN
954 reason = "LINEAR_RESPONSE/DFPT"
955 RETURN
956 END IF
957 SELECT CASE (method_id)
958 CASE (do_method_rigpw)
959 reason = "RIGPW"
960 CASE (do_method_ofgpw)
961 reason = "OFGPW"
962 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
963 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
964 reason = "semiempirical methods"
965 CASE DEFAULT
966 reason = ""
967 END SELECT
968
969 END FUNCTION unsupported_kpoint_method_reason
970
971! **************************************************************************************************
972!> \brief Return the reason why atomic k-point symmetry is not enabled
973!> \param method_id ...
974!> \param do_gw ...
975!> \param do_tddfpt ...
976!> \param do_active_space ...
977!> \param do_linear_response ...
978!> \param do_debug_fdiff ...
979!> \param do_mp2 ...
980!> \param do_rpa ...
981!> \param do_bse ...
982!> \param do_wfc_low_scaling ...
983!> \param do_wfc_low_scaling_kpoints ...
984!> \param do_xtb_tblite ...
985!> \param do_dftb_scc_high_l ...
986!> \return reason
987! **************************************************************************************************
988 FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_gw, do_tddfpt, &
989 do_active_space, do_linear_response, do_debug_fdiff, &
990 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
991 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
992 do_dftb_scc_high_l) RESULT(reason)
993 INTEGER, INTENT(IN) :: method_id
994 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_active_space, do_linear_response, &
995 do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
996 do_xtb_tblite, do_dftb_scc_high_l
997 CHARACTER(LEN=default_string_length) :: reason
998
999 reason = ""
1000 mark_used(do_debug_fdiff)
1001 mark_used(do_xtb_tblite)
1002
1003 SELECT CASE (method_id)
1004 CASE (do_method_dftb)
1005 IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
1006 CASE (do_method_lrigpw)
1007 reason = "LRIGPW"
1008 CASE (do_method_rigpw)
1009 reason = "RIGPW"
1010 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
1011 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
1012 reason = "semiempirical methods"
1013 CASE DEFAULT
1014 reason = ""
1015 END SELECT
1016
1017 IF (len_trim(reason) > 0) RETURN
1018 IF (do_bse) THEN
1019 reason = "BSE"
1020 ELSE IF (do_gw) THEN
1021 reason = "GW"
1022 ELSE IF (do_tddfpt) THEN
1023 reason = "TDDFPT/TDDFT"
1024 ELSE IF (do_active_space) THEN
1025 reason = "ACTIVE_SPACE"
1026 ELSE IF (do_linear_response) THEN
1027 reason = "LINEAR_RESPONSE/DFPT"
1028 ELSE IF (do_mp2) THEN
1029 reason = "MP2"
1030 ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
1031 reason = "LOW_SCALING RPA"
1032 ELSE IF (do_wfc_low_scaling) THEN
1033 reason = "LOW_SCALING WF_CORRELATION"
1034 ELSE IF (do_rpa) THEN
1035 reason = "RPA"
1036 END IF
1037
1038 END FUNCTION unsupported_atomic_kpoint_symmetry_reason
1039
1040! **************************************************************************************************
1041!> \brief Return whether the DFTB kind set contains d orbitals
1042!> \param qs_kind_set ...
1043!> \return has_high_l
1044! **************************************************************************************************
1045 FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
1046 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1047 LOGICAL :: has_high_l
1048
1049 INTEGER :: ikind, lmax
1050 LOGICAL :: any_defined, defined
1051 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
1052
1053 has_high_l = .true.
1054 IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
1055
1056 any_defined = .false.
1057 DO ikind = 1, SIZE(qs_kind_set)
1058 NULLIFY (dftb_parameter)
1059 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
1060 IF (.NOT. ASSOCIATED(dftb_parameter)) cycle
1061 defined = .false.
1062 lmax = -1
1063 CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
1064 IF (.NOT. defined) cycle
1065 any_defined = .true.
1066 IF (lmax > 1) RETURN
1067 END DO
1068
1069 IF (any_defined) has_high_l = .false.
1070
1071 END FUNCTION dftb_kind_set_has_high_l
1072
1073! **************************************************************************************************
1074!> \brief Initialize the qs environment (subsys)
1075!> \param qs_env ...
1076!> \param para_env ...
1077!> \param subsys ...
1078!> \param cell ...
1079!> \param cell_ref ...
1080!> \param use_ref_cell ...
1081!> \param subsys_section ...
1082!> \param silent ...
1083!> \param multip ...
1084!> \param charge ...
1085!> \author Creation (22.05.2000,MK)
1086! **************************************************************************************************
1087 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
1088 silent, multip, charge)
1089
1090 TYPE(qs_environment_type), POINTER :: qs_env
1091 TYPE(mp_para_env_type), POINTER :: para_env
1092 TYPE(qs_subsys_type), POINTER :: subsys
1093 TYPE(cell_type), POINTER :: cell, cell_ref
1094 LOGICAL, INTENT(in) :: use_ref_cell
1095 TYPE(section_vals_type), POINTER :: subsys_section
1096 LOGICAL, INTENT(in), OPTIONAL :: silent
1097 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
1098
1099 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
1100
1101 CHARACTER(len=2) :: element_symbol
1102 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
1103 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, &
1104 n_mo_auto, n_mo_target, natom, nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, &
1105 nlumo_required, output_unit, sort_basis, tnadd_method
1106 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
1107 INTEGER, DIMENSION(5) :: ngaussflex, occ
1108 INTEGER, DIMENSION(:), POINTER :: mo_index_range
1109 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
1110 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
1111 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
1112 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
1113 rc, rcut, total_zeff_corr, &
1114 verlet_skin, zeff_correction
1115 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1116 TYPE(cp_logger_type), POINTER :: logger
1117 TYPE(dft_control_type), POINTER :: dft_control
1118 TYPE(dftb_control_type), POINTER :: dftb_control
1119 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1120 TYPE(ewald_environment_type), POINTER :: ewald_env
1121 TYPE(ewald_pw_type), POINTER :: ewald_pw
1122 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1123 TYPE(gapw_control_type), POINTER :: gapw_control
1124 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1125 rhoin_basis, ri_aux_basis_set, &
1126 ri_hfx_basis, ri_xas_basis, &
1127 tmp_basis_set
1128 TYPE(harris_type), POINTER :: harris_env
1129 TYPE(local_rho_type), POINTER :: local_rho_set
1130 TYPE(lri_environment_type), POINTER :: lri_env
1131 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1132 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1133 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1134 TYPE(mp2_type), POINTER :: mp2_env
1135 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1136 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1137 TYPE(pw_env_type), POINTER :: pw_env
1138 TYPE(qs_control_type), POINTER :: qs_control
1139 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1140 POINTER :: dftb_potential
1141 TYPE(qs_dispersion_type), POINTER :: dispersion_env
1142 TYPE(qs_energy_type), POINTER :: energy
1143 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1144 TYPE(qs_gcp_type), POINTER :: gcp_env
1145 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1146 TYPE(qs_kind_type), POINTER :: qs_kind
1147 TYPE(qs_ks_env_type), POINTER :: ks_env
1148 TYPE(qs_wf_history_type), POINTER :: wf_history
1149 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1150 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1151 TYPE(scf_control_type), POINTER :: scf_control
1152 TYPE(se_taper_type), POINTER :: se_taper
1153 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1154 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1155 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1156 xc_section
1157 TYPE(semi_empirical_control_type), POINTER :: se_control
1158 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1159 TYPE(xtb_control_type), POINTER :: xtb_control
1160
1161 CALL timeset(routinen, handle)
1162 NULLIFY (logger)
1163 logger => cp_get_default_logger()
1164 output_unit = cp_logger_get_default_io_unit(logger)
1165
1166 be_silent = .false.
1167 IF (PRESENT(silent)) be_silent = silent
1168
1169 CALL cite_reference(cp2kqs2020)
1170
1171 ! Initialise the Quickstep environment
1172 NULLIFY (mos, se_taper)
1173 NULLIFY (dft_control)
1174 NULLIFY (energy)
1175 NULLIFY (force)
1176 NULLIFY (local_molecules)
1177 NULLIFY (local_particles)
1178 NULLIFY (scf_control)
1179 NULLIFY (dft_section)
1180 NULLIFY (et_coupling_section)
1181 NULLIFY (ks_env)
1182 NULLIFY (mos_last_converged)
1183 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1184 qs_section => section_vals_get_subs_vals(dft_section, "QS")
1185 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1186 ! reimplemented TDDFPT
1187 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1188 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1189
1190 CALL qs_subsys_get(subsys, particle_set=particle_set, &
1191 qs_kind_set=qs_kind_set, &
1192 atomic_kind_set=atomic_kind_set, &
1193 molecule_set=molecule_set, &
1194 molecule_kind_set=molecule_kind_set)
1195
1196 ! Read the input section with the DFT control parameters
1197 CALL read_dft_control(dft_control, dft_section, cell)
1198
1199 ! Set periodicity flag
1200 dft_control%qs_control%periodicity = sum(cell%perd)
1201
1202 ! Read the input section with the Quickstep control parameters
1203 CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1204
1205 CALL check_gapw_low_spin_roks(dft_control, dft_section, subsys_section)
1206
1207 ! Print the Quickstep program banner (copyright and version number)
1208 IF (.NOT. be_silent) THEN
1209 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1210 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1211 SELECT CASE (method_id)
1212 CASE DEFAULT
1213 CALL qs_header(iw)
1214 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1215 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1216 CALL se_header(iw)
1217 CASE (do_method_dftb)
1218 CALL dftb_header(iw)
1219 CASE (do_method_xtb)
1220 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1221 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1222 ELSE
1223 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1224 CALL xtb_header(iw, gfn_type)
1225 END IF
1226 END SELECT
1227 CALL cp_print_key_finished_output(iw, logger, dft_section, &
1228 "PRINT%PROGRAM_BANNER")
1229 END IF
1230
1231 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1232 cpabort("SCCS is not yet implemented with GAPW")
1233 END IF
1234 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1235 IF (do_kpoints) THEN
1236 IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1237 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1238 dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1239 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1240 .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1241 CALL cp_warn(__location__, &
1242 "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1243 "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1244 "explicitly to override this conservative fallback.")
1245 dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1246 END IF
1247 ! reset some of the settings for wfn extrapolation for kpoints
1248 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1249 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1250 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
1251 "implemented for k-points. Switching to USE_PREV_WF.")
1252 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1253 END SELECT
1254 END IF
1255
1256 ! Check if any kind of electron transfer calculation has to be performed
1257 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1258 dft_control%qs_control%et_coupling_calc = .false.
1259 IF (my_ival == do_et_ddapc) THEN
1260 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1261 dft_control%qs_control%et_coupling_calc = .true.
1262 dft_control%qs_control%ddapc_restraint = .true.
1263 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1264 END IF
1265
1266 CALL read_mgrid_section(dft_control%qs_control, dft_section)
1267
1268 ! Reimplemented TDDFPT
1269 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1270
1271 ! RIXS
1272 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1273 IF (qs_env%do_rixs) THEN
1274 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1275 END IF
1276
1277 ! Create relativistic control section
1278 block
1279 TYPE(rel_control_type), POINTER :: rel_control
1280 ALLOCATE (rel_control)
1281 CALL rel_c_create(rel_control)
1282 CALL rel_c_read_parameters(rel_control, dft_section)
1283 CALL set_qs_env(qs_env, rel_control=rel_control)
1284 END block
1285
1286 ! Read DFTB parameter files
1287 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1288 NULLIFY (ewald_env, ewald_pw, dftb_potential)
1289 dftb_control => dft_control%qs_control%dftb_control
1290 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1291 subsys_section=subsys_section, para_env=para_env)
1292 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1293 ! check for Ewald
1294 IF (dftb_control%do_ewald) THEN
1295 ALLOCATE (ewald_env)
1296 CALL ewald_env_create(ewald_env, para_env)
1297 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1298 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1299 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1300 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1301 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1302 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1303 cell_periodic=cell%perd)
1304 ALLOCATE (ewald_pw)
1305 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1306 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1307 END IF
1308 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1309 ! Read xTB parameter file
1310 xtb_control => dft_control%qs_control%xtb_control
1311 CALL get_qs_env(qs_env, nkind=nkind)
1312 IF (xtb_control%do_tblite) THEN
1313 ! put geometry to tblite
1314 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1315 ! select tblite method
1316 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1317 xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1318 !set up wave function
1319 CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1320 !get basis set
1321 DO ikind = 1, nkind
1322 qs_kind => qs_kind_set(ikind)
1323 ! Setup proper xTB parameters
1324 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1325 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1326 ! Set default parameters
1327 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1328
1329 NULLIFY (tmp_basis_set)
1330 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1331 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1332 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1333
1334 !setting the potential for the computation
1335 zeff_correction = 0.0_dp
1336 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1337 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
1338 END DO
1339 ELSE
1340 NULLIFY (ewald_env, ewald_pw)
1341 DO ikind = 1, nkind
1342 qs_kind => qs_kind_set(ikind)
1343 ! Setup proper xTB parameters
1344 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1345 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1346 ! Set default parameters
1347 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1348 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1349 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1350 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1351 para_env)
1352 IF (xtb_control%do_spinpol) THEN
1353 CALL xtb_spinpol_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1354 xtb_control%parameter_file_path, xtb_control%spinpol_param_file_name, &
1355 para_env)
1356 CALL xtb_spinpol_ext(qs_kind%xtb_parameter, gfn_type, xtb_control)
1357 END IF
1358 ! set dependent parameters
1359 CALL xtb_parameters_set(qs_kind%xtb_parameter)
1360 ! Generate basis set
1361 NULLIFY (tmp_basis_set)
1362 IF (qs_kind%xtb_parameter%z == 1) THEN
1363 ! special case hydrogen
1364 ngauss = xtb_control%h_sto_ng
1365 ELSE
1366 ngauss = xtb_control%sto_ng
1367 END IF
1368 IF (qs_kind%xtb_parameter%defined) THEN
1369 IF (xtb_control%sto_flex) THEN
1370 CALL get_xtb_atom_param(qs_kind%xtb_parameter, ngauss=ngaussflex)
1371 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss, ngaussflex)
1372 ELSE
1373 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1374 END IF
1375 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1376 ELSE
1377 CALL set_qs_kind(qs_kind, ghost=.true.)
1378 IF (ASSOCIATED(qs_kind%all_potential)) THEN
1379 DEALLOCATE (qs_kind%all_potential%elec_conf)
1380 DEALLOCATE (qs_kind%all_potential)
1381 END IF
1382 END IF
1383 ! potential
1384 IF (qs_kind%xtb_parameter%defined) THEN
1385 zeff_correction = 0.0_dp
1386 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1387 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1388 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1389 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
1390 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1391 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1392 END IF
1393 CALL write_xtb_atom_param(qs_kind%xtb_parameter, gfn_type, subsys_section)
1394 END DO
1395 !
1396 ! set repulsive potential range
1397 !
1398 ALLOCATE (xtb_control%rcpair(nkind, nkind))
1399 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1400 ! check for Ewald
1401 IF (xtb_control%do_ewald) THEN
1402 ALLOCATE (ewald_env)
1403 CALL ewald_env_create(ewald_env, para_env)
1404 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1405 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1406 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1407 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1408 IF (gfn_type == 0) THEN
1409 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1410 silent=silent, pset="EEQ", cell_periodic=cell%perd)
1411 ELSE
1412 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1413 silent=silent, cell_periodic=cell%perd)
1414 END IF
1415 ALLOCATE (ewald_pw)
1416 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1417 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1418 END IF
1419 END IF
1420 END IF
1421 ! lri or ri env initialization
1422 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1423 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1424 dft_control%qs_control%lri_optbas .OR. &
1425 dft_control%qs_control%method_id == do_method_rigpw) THEN
1426 CALL lri_env_init(lri_env, lri_section)
1427 CALL set_qs_env(qs_env, lri_env=lri_env)
1428 END IF
1429
1430 ! Check basis and fill in missing parts
1431 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1432
1433 ! Check that no all-electron potential is present if GPW or GAPW_XC
1434 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1435 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1436 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1437 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1438 IF (all_potential_present) THEN
1439 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1440 END IF
1441 END IF
1442
1443 ! Check that no cneo potential is present if not GAPW
1444 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1445 IF (cneo_potential_present .AND. &
1446 dft_control%qs_control%method_id /= do_method_gapw) THEN
1447 cpabort("CNEO calculations require GAPW method")
1448 END IF
1449
1450 ! DFT+U
1451 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1452
1453 ! Minimum tracking linear response U and J
1454 CALL get_qs_kind_set(qs_kind_set, do_mtlr_present=dft_control%mtlr_u_j)
1455
1456 IF (dft_control%do_admm) THEN
1457 ! Check if ADMM basis is available
1458 CALL get_qs_env(qs_env, nkind=nkind)
1459 DO ikind = 1, nkind
1460 NULLIFY (aux_fit_basis)
1461 qs_kind => qs_kind_set(ikind)
1462 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1463 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1464 ! AUX_FIT basis set is not available
1465 cpabort("AUX_FIT basis set is not defined. ")
1466 END IF
1467 END DO
1468 END IF
1469
1470 lribas = .false.
1471 e1terms = .false.
1472 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1473 lribas = .true.
1474 CALL get_qs_env(qs_env, lri_env=lri_env)
1475 e1terms = lri_env%exact_1c_terms
1476 END IF
1477 IF (dft_control%qs_control%do_kg) THEN
1478 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1479 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
1480 END IF
1481 IF (lribas) THEN
1482 ! Check if LRI_AUX basis is available, auto-generate if needed
1483 CALL get_qs_env(qs_env, nkind=nkind)
1484 DO ikind = 1, nkind
1485 NULLIFY (lri_aux_basis)
1486 qs_kind => qs_kind_set(ikind)
1487 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1488 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1489 ! LRI_AUX basis set is not yet loaded
1490 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
1491 "This is experimental code.")
1492 ! Generate a default basis
1493 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1494 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1495 END IF
1496 END DO
1497 END IF
1498
1499 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1500 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1501 l_val=do_rpa_ri_exx)
1502 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1503 CALL get_qs_env(qs_env, nkind=nkind)
1504 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1505 DO ikind = 1, nkind
1506 NULLIFY (ri_hfx_basis)
1507 qs_kind => qs_kind_set(ikind)
1508 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1509 basis_type="RI_HFX")
1510 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1511 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1512 IF (dft_control%do_admm) THEN
1513 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1514 basis_type="AUX_FIT", basis_sort=sort_basis)
1515 ELSE
1516 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1517 basis_sort=sort_basis)
1518 END IF
1519 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1520 END IF
1521 END DO
1522 END IF
1523
1524 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1525 ! Check if RI_HXC basis is available, auto-generate if needed
1526 CALL get_qs_env(qs_env, nkind=nkind)
1527 DO ikind = 1, nkind
1528 NULLIFY (ri_hfx_basis)
1529 qs_kind => qs_kind_set(ikind)
1530 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1531 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1532 ! Generate a default basis
1533 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1534 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1535 END IF
1536 END DO
1537 END IF
1538
1539 ! Harris method
1540 NULLIFY (harris_env)
1541 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1542 l_val=qs_env%harris_method)
1543 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1544 CALL harris_env_create(qs_env, harris_env, harris_section)
1545 CALL set_qs_env(qs_env, harris_env=harris_env)
1546 !
1547 IF (qs_env%harris_method .AND. qs_env%harris_env%density_source == hden_atomic) THEN
1548 CALL get_qs_env(qs_env, nkind=nkind)
1549 ! Check if RI_HXC basis is available, auto-generate if needed
1550 DO ikind = 1, nkind
1551 NULLIFY (tmp_basis_set)
1552 qs_kind => qs_kind_set(ikind)
1553 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1554 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1555 ! Generate a default basis
1556 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1557 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1558 CALL deallocate_gto_basis_set(tmp_basis_set)
1559 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1560 END IF
1561 END DO
1562 END IF
1563
1564 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1565 CALL section_vals_get(mp2_section, explicit=mp2_present)
1566 IF (mp2_present) THEN
1567
1568 ! basis should be sorted for imaginary time RPA/GW
1569 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1570 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1571 l_val=do_wfc_im_time)
1572
1573 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1574 CALL cp_warn(__location__, &
1575 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1576 END IF
1577
1578 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1579 CALL mp2_env_create(qs_env%mp2_env)
1580 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1581 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1582 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1583 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1584 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1585 DO ikind = 1, nkind
1586 NULLIFY (ri_aux_basis_set)
1587 qs_kind => qs_kind_set(ikind)
1588 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1589 basis_type="RI_AUX")
1590 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1591 ! RI_AUX basis set is not yet loaded
1592 ! Generate a default basis
1593 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1594 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1595 ! Add a flag, which allows to check if the basis was generated
1596 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1597 qs_env%mp2_env%ri_aux_auto_generated = .true.
1598 END IF
1599 END DO
1600 END IF
1601
1602 END IF
1603
1604 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1605 ! Check if RI_XAS basis is given, auto-generate if not
1606 CALL get_qs_env(qs_env, nkind=nkind)
1607 DO ikind = 1, nkind
1608 NULLIFY (ri_xas_basis)
1609 qs_kind => qs_kind_set(ikind)
1610 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1611 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1612 ! Generate a default basis
1613 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1614 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1615 END IF
1616 END DO
1617 END IF
1618
1619 ! Initialize the spherical harmonics and the orbital transformation matrices
1620 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1621
1622 ! CNEO nuclear basis contributes to GAPW rho0
1623 IF (cneo_potential_present) THEN
1624 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1625 maxlgto = max(maxlgto, maxlgto_nuc)
1626 END IF
1627 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1628 IF (lmax_sphere < 0) THEN
1629 lmax_sphere = 2*maxlgto
1630 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1631 END IF
1632 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1633 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1634 !take maxlgto from lri basis if larger (usually)
1635 maxlgto = max(maxlgto, maxlgto_lri)
1636 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1637 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1638 maxlgto = max(maxlgto, maxlgto_lri)
1639 END IF
1640 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1641 !done as a precaution
1642 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1643 maxlgto = max(maxlgto, maxlgto_lri)
1644 END IF
1645 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1646
1647 CALL init_orbital_pointers(maxl)
1648
1649 CALL init_spherical_harmonics(maxl, 0)
1650
1651 ! Initialise the qs_kind_set
1652 CALL init_qs_kind_set(qs_kind_set)
1653
1654 ! Initialise GAPW soft basis and projectors
1655 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1656 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1657 qs_control => dft_control%qs_control
1658 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1659 END IF
1660
1661 ! Initialise CNEO nuclear soft basis
1662 IF (cneo_potential_present) THEN
1663 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1664 END IF
1665
1666 ! Initialize the pretabulation for the calculation of the
1667 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1668 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1669 maxl = max(3*maxlgto + 1, 0)
1670 CALL init_md_ftable(maxl)
1671
1672 ! Initialize the atomic interaction radii
1673 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1674 !
1675 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1676 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1677 ! cutoff radius
1678 CALL get_qs_env(qs_env, nkind=nkind)
1679 DO ikind = 1, nkind
1680 qs_kind => qs_kind_set(ikind)
1681 IF (qs_kind%xtb_parameter%defined) THEN
1682 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1683 rcut = xtb_control%coulomb_sr_cut
1684 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1685 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1686 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1687 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1688 ELSE
1689 qs_kind%xtb_parameter%rcut = 0.0_dp
1690 END IF
1691 END DO
1692 END IF
1693 END IF
1694
1695 IF (.NOT. be_silent) THEN
1696 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1697 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1698 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1699 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1700 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1701 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1702 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1703 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1704 END IF
1705
1706 ! Distribute molecules and atoms using the new data structures
1707 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1708 particle_set=particle_set, &
1709 local_particles=local_particles, &
1710 molecule_kind_set=molecule_kind_set, &
1711 molecule_set=molecule_set, &
1712 local_molecules=local_molecules, &
1713 force_env_section=qs_env%input)
1714
1715 ! SCF parameters
1716 ALLOCATE (scf_control)
1717 ! set (non)-self consistency
1718 IF (dft_control%qs_control%dftb) THEN
1719 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1720 END IF
1721 IF (dft_control%qs_control%xtb) THEN
1722 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1723 scf_control%non_selfconsistent = .false.
1724 ELSE
1725 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1726 END IF
1727 END IF
1728 IF (qs_env%harris_method) THEN
1729 scf_control%non_selfconsistent = .true.
1730 END IF
1731 CALL scf_c_create(scf_control)
1732 CALL scf_c_read_parameters(scf_control, dft_section)
1733 IF (scf_control%gce%do_gce) THEN
1734 IF (.NOT. all(cell%perd == 1)) THEN
1735 cpabort("Grand canonical SCF is only implemented for 3D periodic calculations.")
1736 END IF
1737 IF (.NOT. scf_control%smear%do_smear) THEN
1738 cpabort("Grand canonical SCF requires smearing.")
1739 END IF
1740 IF (scf_control%smear%method == smear_energy_window .OR. &
1741 scf_control%smear%method == smear_list) THEN
1742 CALL cp_abort(__location__, &
1743 "Grand canonical SCF requires Fermi-Dirac, Gaussian, "// &
1744 "Methfessel-Paxton or Marzari-Vanderbilt smearing.")
1745 END IF
1746 IF (scf_control%use_ot .OR. .NOT. scf_control%use_diag .OR. &
1747 scf_control%diagonalization%method == diag_ot) THEN
1748 CALL cp_abort(__location__, &
1749 "Grand canonical SCF requires standard diagonalization. "// &
1750 "It is not implemented with OT.")
1751 END IF
1752 END IF
1753 IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1754 SELECT CASE (dft_control%qs_control%method_id)
1755 CASE (do_method_dftb)
1756 IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1757 scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1758 END IF
1759 CASE (do_method_xtb)
1760 IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1761 scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1762 END IF
1763 END SELECT
1764 END IF
1765
1766 ! Allocate the data structure for Quickstep energies
1767 CALL allocate_qs_energy(energy)
1768
1769 ! Check for orthogonal basis
1770 has_unit_metric = .false.
1771 IF (dft_control%qs_control%semi_empirical) THEN
1772 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1773 END IF
1774 IF (dft_control%qs_control%dftb) THEN
1775 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1776 END IF
1777 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1778
1779 ! Select the MTLR SCF initialization after reading SCF_GUESS.
1780 IF (dft_control%mtlr_u_j) THEN
1781 SELECT CASE (scf_control%density_guess)
1782 CASE (atomic_guess)
1783 IF (dft_control%mtlr_reference_scf_explicit .AND. &
1784 dft_control%mtlr_reference_scf) THEN
1785 dft_control%mtlr_initialization_mode = mtlr_reference_from_atomic
1786 ELSE
1787 dft_control%mtlr_initialization_mode = mtlr_atomic_perturbations
1788 END IF
1789 CASE (restart_guess)
1790 IF (dft_control%mtlr_reference_scf_explicit .AND. &
1791 .NOT. dft_control%mtlr_reference_scf) THEN
1792 CALL cp_abort(__location__, &
1793 "MTLR_REFERENCE_SCF OFF is incompatible with SCF_GUESS RESTART. "// &
1794 "Use MTLR_REFERENCE_SCF ON or SCF_GUESS ATOMIC.")
1795 END IF
1796 dft_control%mtlr_initialization_mode = mtlr_reference_from_restart
1797 CASE DEFAULT
1798 cpabort("MTLR requires SCF_GUESS RESTART or SCF_GUESS ATOMIC.")
1799 END SELECT
1800
1801 dft_control%mtlr_reference_scf = &
1802 dft_control%mtlr_initialization_mode /= mtlr_atomic_perturbations
1803
1804 SELECT CASE (dft_control%mtlr_initialization_mode)
1805 CASE (mtlr_atomic_perturbations)
1806 ! Initialize every perturbation SCF from the atomic guess.
1807 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
1808 CASE (mtlr_reference_from_atomic, mtlr_reference_from_restart)
1809 ! Initialize every perturbation SCF from the restored reference MOs.
1810 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1811 CASE DEFAULT
1812 cpabort("The MTLR SCF initialization mode was not resolved.")
1813 END SELECT
1814 END IF
1815
1816 ! Activate the interpolation
1817 CALL wfi_create(wf_history, &
1818 interpolation_method_nr= &
1819 dft_control%qs_control%wf_interpolation_method_nr, &
1820 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1821 has_unit_metric=has_unit_metric)
1822
1823 ! Set the current Quickstep environment
1824 CALL set_qs_env(qs_env=qs_env, &
1825 scf_control=scf_control, &
1826 wf_history=wf_history)
1827
1828 CALL qs_subsys_set(subsys, &
1829 cell_ref=cell_ref, &
1830 use_ref_cell=use_ref_cell, &
1831 energy=energy, &
1832 force=force)
1833
1834 CALL get_qs_env(qs_env, ks_env=ks_env)
1835 CALL set_ks_env(ks_env, dft_control=dft_control)
1836
1837 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1838 local_particles=local_particles, cell=cell)
1839
1840 CALL distribution_1d_release(local_particles)
1841 CALL distribution_1d_release(local_molecules)
1842 CALL wfi_release(wf_history)
1843
1844 CALL get_qs_env(qs_env=qs_env, &
1845 atomic_kind_set=atomic_kind_set, &
1846 dft_control=dft_control, &
1847 scf_control=scf_control)
1848
1849 ! Decide what conditions need mo_derivs
1850 ! right now, this only appears to be OT
1851 IF (dft_control%qs_control%do_ls_scf .OR. &
1852 dft_control%qs_control%do_almo_scf) THEN
1853 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1854 ELSE
1855 IF (scf_control%use_ot) THEN
1856 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1857 ELSE
1858 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1859 END IF
1860 END IF
1861
1862 ! XXXXXXX this is backwards XXXXXXXX
1863 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1864 IF (.NOT. scf_control%smear%do_smear) THEN
1865 ! set tblite default smearing
1866 scf_control%smear%do_smear = .true.
1867 scf_control%smear%method = smear_fermi_dirac
1868 scf_control%smear%electronic_temperature = 300._dp/kelvin
1869 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1870 END IF
1871 END IF
1872 dft_control%smear = scf_control%smear%do_smear
1873
1874 ! Periodic efield needs equal occupation and orbital gradients
1875 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1876 IF (dft_control%apply_period_efield) THEN
1877 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1878 IF (.NOT. orb_gradient) THEN
1879 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1880 " Use the OT optimization method.")
1881 END IF
1882 IF (dft_control%smear) THEN
1883 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1884 " Smearing option is not possible.")
1885 END IF
1886 END IF
1887 END IF
1888
1889 ! Initialize the GAPW local densities and potentials
1890 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1891 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1892 ! Allocate and initialize the set of atomic densities
1893 NULLIFY (rho_atom_set)
1894 gapw_control => dft_control%qs_control%gapw_control
1895 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1896 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1897 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1898 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1899 ! Allocate and initialize the compensation density rho0
1900 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1901 ! Allocate and Initialize the local coulomb term
1902 CALL init_coulomb_local(qs_env%hartree_local, natom)
1903 END IF
1904 ! NLCC
1905 CALL init_gapw_nlcc(qs_kind_set)
1906 ! Accurate XC integration
1907 IF (gapw_control%accurate_xcint) THEN
1908 cpassert(gapw_control%oweights >= 0)
1909 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1910 CALL get_qs_env(qs_env, nkind=nkind)
1911 ALLOCATE (gapw_control%aw(nkind))
1912 alpha = gapw_control%aweights
1913 DO ikind = 1, nkind
1914 qs_kind => qs_kind_set(ikind)
1915 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1916 IF (paw_atom) THEN
1917 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1918 ELSE
1919 gapw_control%aw(ikind) = 0.0_dp
1920 END IF
1921 END DO
1922 END IF
1923 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1924 ! allocate local ri environment
1925 ! nothing to do here?
1926 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1927 ! allocate ri environment
1928 ! nothing to do here?
1929 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1930 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1931 natom = SIZE(particle_set)
1932 se_section => section_vals_get_subs_vals(qs_section, "SE")
1933 se_control => dft_control%qs_control%se_control
1934
1935 ! Make the cutoff radii choice a bit smarter
1936 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1937
1938 SELECT CASE (dft_control%qs_control%method_id)
1939 CASE DEFAULT
1940 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1941 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1942 ! Neighbor lists have to be MAX(interaction range, orbital range)
1943 ! set new kind radius
1944 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1945 END SELECT
1946 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1947 se_control%max_multipole = do_multipole_none
1948 ! check for Ewald
1949 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1950 ALLOCATE (ewald_env)
1951 CALL ewald_env_create(ewald_env, para_env)
1952 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1953 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1954 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1955 print_section => section_vals_get_subs_vals(qs_env%input, &
1956 "PRINT%GRID_INFORMATION")
1957 CALL read_ewald_section(ewald_env, ewald_section)
1958 ! Create ewald grids
1959 ALLOCATE (ewald_pw)
1960 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1961 print_section=print_section)
1962 ! Initialize ewald grids
1963 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1964 ! Setup the nonbond environment (real space part of Ewald)
1965 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1966 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1967 IF (se_control%do_ewald) THEN
1968 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1969 END IF
1970 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1971 r_val=verlet_skin)
1972 ALLOCATE (se_nonbond_env)
1973 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1974 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1975 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1976 ! Create and Setup NDDO multipole environment
1977 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1978 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1979 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1980 ! Handle the residual integral part 1/R^3
1981 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1982 dft_control%qs_control%method_id)
1983 END IF
1984 ! Taper function
1985 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1986 se_control%taper_cou, se_control%range_cou, &
1987 se_control%taper_exc, se_control%range_exc, &
1988 se_control%taper_scr, se_control%range_scr, &
1989 se_control%taper_lrc, se_control%range_lrc)
1990 CALL set_qs_env(qs_env, se_taper=se_taper)
1991 ! Store integral environment
1992 CALL semi_empirical_si_create(se_store_int_env, se_section)
1993 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1994 END IF
1995
1996 ! Initialize possible dispersion parameters
1997 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1998 dft_control%qs_control%method_id == do_method_gapw .OR. &
1999 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2000 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2001 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2002 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2003 ALLOCATE (dispersion_env)
2004 NULLIFY (xc_section)
2005 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2006 CALL qs_dispersion_env_set(dispersion_env, xc_section)
2007 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
2008 NULLIFY (pp_section)
2009 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
2010 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
2011 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
2012 NULLIFY (nl_section)
2013 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
2014 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
2015 END IF
2016 IF (dispersion_env%type == xc_vdw_fun_none .AND. &
2017 xc_section_uses_skala_model(xc_section)) THEN
2018 CALL cp_warn(__location__, &
2019 "SKALA versions 1.0 and 1.1 were optimized together with a D3(BJ) "// &
2020 "dispersion correction, but no dispersion correction is active. "// &
2021 "Add one, e.g. VDW_POTENTIAL/POTENTIAL_TYPE PAIR_POTENTIAL with "// &
2022 "PAIR_POTENTIAL/TYPE DFTD3(BJ), REFERENCE_FUNCTIONAL SKALA, and "// &
2023 "PARAMETER_FILE_NAME dftd3.dat.")
2024 END IF
2025 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2026 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
2027 ALLOCATE (dispersion_env)
2028 ! set general defaults
2029 dispersion_env%doabc = .false.
2030 dispersion_env%c9cnst = .false.
2031 dispersion_env%lrc = .false.
2032 dispersion_env%srb = .false.
2033 dispersion_env%verbose = .false.
2034 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
2035 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
2036 dispersion_env%d3_exclude_pair)
2037 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
2038 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
2039 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
2040 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
2041 dispersion_env%type = xc_vdw_fun_pairpot
2042 dispersion_env%pp_type = vdw_pairpot_dftd3
2043 dispersion_env%eps_cn = dftb_control%epscn
2044 dispersion_env%s6 = dftb_control%sd3(1)
2045 dispersion_env%sr6 = dftb_control%sd3(2)
2046 dispersion_env%s8 = dftb_control%sd3(3)
2047 dispersion_env%domol = .false.
2048 dispersion_env%kgc8 = 0._dp
2049 dispersion_env%rc_disp = dftb_control%rcdisp
2050 dispersion_env%exp_pre = 0._dp
2051 dispersion_env%scaling = 0._dp
2052 dispersion_env%nd3_exclude_pair = 0
2053 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
2054 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2055 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
2056 dispersion_env%type = xc_vdw_fun_pairpot
2057 dispersion_env%pp_type = vdw_pairpot_dftd3bj
2058 dispersion_env%eps_cn = dftb_control%epscn
2059 dispersion_env%s6 = dftb_control%sd3bj(1)
2060 dispersion_env%a1 = dftb_control%sd3bj(2)
2061 dispersion_env%s8 = dftb_control%sd3bj(3)
2062 dispersion_env%a2 = dftb_control%sd3bj(4)
2063 dispersion_env%domol = .false.
2064 dispersion_env%kgc8 = 0._dp
2065 dispersion_env%rc_disp = dftb_control%rcdisp
2066 dispersion_env%exp_pre = 0._dp
2067 dispersion_env%scaling = 0._dp
2068 dispersion_env%nd3_exclude_pair = 0
2069 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
2070 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2071 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
2072 dispersion_env%type = xc_vdw_fun_pairpot
2073 dispersion_env%pp_type = vdw_pairpot_dftd2
2074 dispersion_env%exp_pre = dftb_control%exp_pre
2075 dispersion_env%scaling = dftb_control%scaling
2076 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
2077 dispersion_env%rc_disp = dftb_control%rcdisp
2078 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2079 ELSE
2080 dispersion_env%type = xc_vdw_fun_none
2081 END IF
2082 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2083 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
2084 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
2085 ALLOCATE (dispersion_env)
2086 ! set general defaults
2087 dispersion_env%doabc = .false.
2088 dispersion_env%c9cnst = .false.
2089 dispersion_env%lrc = .false.
2090 dispersion_env%srb = .false.
2091 dispersion_env%verbose = .false.
2092 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
2093 dispersion_env%r0ab, dispersion_env%rcov, &
2094 dispersion_env%r2r4, dispersion_env%cn, &
2095 dispersion_env%cnkind, dispersion_env%cnlist, &
2096 dispersion_env%d3_exclude_pair)
2097 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
2098 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
2099 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
2100 dispersion_env%type = xc_vdw_fun_pairpot
2101 dispersion_env%eps_cn = xtb_control%epscn
2102 dispersion_env%s6 = xtb_control%s6
2103 dispersion_env%s8 = xtb_control%s8
2104 dispersion_env%a1 = xtb_control%a1
2105 dispersion_env%a2 = xtb_control%a2
2106 dispersion_env%domol = .false.
2107 dispersion_env%kgc8 = 0._dp
2108 dispersion_env%rc_disp = xtb_control%rcdisp
2109 dispersion_env%rc_d4 = xtb_control%rcdisp
2110 dispersion_env%exp_pre = 0._dp
2111 dispersion_env%scaling = 0._dp
2112 dispersion_env%nd3_exclude_pair = 0
2113 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
2114 !
2115 SELECT CASE (xtb_control%vdw_type)
2116 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
2117 dispersion_env%pp_type = vdw_pairpot_dftd3bj
2118 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2119 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
2120 CASE (xtb_vdw_type_d4)
2121 dispersion_env%pp_type = vdw_pairpot_dftd4
2122 dispersion_env%ref_functional = "none"
2123 ! GFN0 supplies its EEQ charges directly to D4. GFN1 does not, so propagate the
2124 ! common EEQ solver settings for the D4 charge model used in that case.
2125 dispersion_env%eeq_sparam = xtb_control%eeq_sparam
2126 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
2127 dispersion_env, para_env=para_env)
2128 dispersion_env%cnfun = 2
2129 CASE DEFAULT
2130 cpabort("vdw type")
2131 END SELECT
2132 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2133 END IF
2134 ELSE IF (dft_control%qs_control%semi_empirical) THEN
2135 ALLOCATE (dispersion_env)
2136 ! set general defaults
2137 dispersion_env%doabc = .false.
2138 dispersion_env%c9cnst = .false.
2139 dispersion_env%lrc = .false.
2140 dispersion_env%srb = .false.
2141 dispersion_env%verbose = .false.
2142 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
2143 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
2144 dispersion_env%d3_exclude_pair)
2145 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
2146 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
2147 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
2148 IF (se_control%dispersion) THEN
2149 dispersion_env%type = xc_vdw_fun_pairpot
2150 dispersion_env%pp_type = vdw_pairpot_dftd3
2151 dispersion_env%eps_cn = se_control%epscn
2152 dispersion_env%s6 = se_control%sd3(1)
2153 dispersion_env%sr6 = se_control%sd3(2)
2154 dispersion_env%s8 = se_control%sd3(3)
2155 dispersion_env%domol = .false.
2156 dispersion_env%kgc8 = 0._dp
2157 dispersion_env%rc_disp = se_control%rcdisp
2158 dispersion_env%exp_pre = 0._dp
2159 dispersion_env%scaling = 0._dp
2160 dispersion_env%nd3_exclude_pair = 0
2161 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
2162 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2163 ELSE
2164 dispersion_env%type = xc_vdw_fun_none
2165 END IF
2166 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2167 END IF
2168
2169 ! Initialize possible geomertical counterpoise correction potential
2170 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2171 dft_control%qs_control%method_id == do_method_gapw .OR. &
2172 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2173 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2174 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2175 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2176 ALLOCATE (gcp_env)
2177 NULLIFY (xc_section)
2178 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2179 CALL qs_gcp_env_set(gcp_env, xc_section)
2180 CALL qs_gcp_init(qs_env, gcp_env)
2181 CALL set_qs_env(qs_env, gcp_env=gcp_env)
2182 END IF
2183
2184 ! Allocate the MO data types
2185 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
2186
2187 ! The total number of electrons
2188 IF (PRESENT(charge)) THEN
2189 dft_control%charge = charge
2190 nelectron = nelectron - dft_control%charge
2191 ELSE
2192 nelectron = nelectron - dft_control%charge
2193 END IF
2194
2195 IF (dft_control%multiplicity == 0) THEN
2196 IF (modulo(nelectron, 2) == 0) THEN
2197 dft_control%multiplicity = 1
2198 ELSE
2199 dft_control%multiplicity = 2
2200 END IF
2201 END IF
2202
2203 multiplicity = dft_control%multiplicity
2204
2205 IF (PRESENT(multip)) THEN
2206 multiplicity = multip
2207 END IF
2208
2209 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
2210 cpabort("nspins should be 1 or 2 for the time being ...")
2211 END IF
2212
2213 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2214 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2215 cpabort("Use the LSD option for an odd number of electrons")
2216 END IF
2217 END IF
2218
2219 ! The transition potential method to calculate XAS needs LSD
2220 IF (dft_control%do_xas_calculation) THEN
2221 IF (dft_control%nspins == 1) THEN
2222 cpabort("Use the LSD option for XAS with transition potential")
2223 END IF
2224 END IF
2225
2226 ! assigning the number of states per spin initial version, not yet very
2227 ! general. Should work for an even number of electrons and a single
2228 ! additional electron this set of options that requires full matrices,
2229 ! however, makes things a bit ugly right now.... we try to make a
2230 ! distinction between the number of electrons per spin and the number of
2231 ! MOs per spin this should allow the use of fractional occupations later on
2232 IF (dft_control%qs_control%ofgpw) THEN
2233
2234 IF (dft_control%nspins == 1) THEN
2235 maxocc = nelectron
2236 nelectron_spin(1) = nelectron
2237 nelectron_spin(2) = 0
2238 n_mo(1) = 1
2239 n_mo(2) = 0
2240 ELSE
2241 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2242 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2243 IF (nelectron_spin(1) < 0) THEN
2244 cpabort("LSD: too few electrons for this multiplicity")
2245 END IF
2246 maxocc = maxval(nelectron_spin)
2247 n_mo(1) = min(nelectron_spin(1), 1)
2248 n_mo(2) = min(nelectron_spin(2), 1)
2249 END IF
2250
2251 ELSE
2252
2253 IF (dft_control%nspins == 1) THEN
2254 maxocc = 2.0_dp
2255 nelectron_spin(1) = nelectron
2256 nelectron_spin(2) = 0
2257 IF (modulo(nelectron, 2) == 0) THEN
2258 n_mo(1) = nelectron/2
2259 ELSE
2260 n_mo(1) = int(nelectron/2._dp) + 1
2261 END IF
2262 n_mo(2) = 0
2263 ELSE
2264 maxocc = 1.0_dp
2265
2266 ! The simplist spin distribution is written here. Special cases will
2267 ! need additional user input
2268 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
2269 cpabort("LSD: try to use a different multiplicity")
2270 END IF
2271
2272 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2273 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2274
2275 IF (nelectron_spin(2) < 0) THEN
2276 cpabort("LSD: too few electrons for this multiplicity")
2277 END IF
2278
2279 n_mo(1) = nelectron_spin(1)
2280 n_mo(2) = nelectron_spin(2)
2281
2282 END IF
2283
2284 END IF
2285
2286 ! Read the total_zeff_corr here [SGh]
2287 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2288 ! store it in qs_env
2289 qs_env%total_zeff_corr = total_zeff_corr
2290
2291 ! Store the number of electrons once and for all
2292 CALL qs_subsys_set(subsys, &
2293 nelectron_total=nelectron, &
2294 nelectron_spin=nelectron_spin)
2295
2296 IF (any(scf_control%added_mos_auto) .AND. .NOT. scf_control%smear%do_smear) THEN
2297 cpabort("ADDED_MOS AUTO requires smearing")
2298 END IF
2299 IF (any(scf_control%added_mos_auto) .AND. .NOT. do_kpoints) THEN
2300 cpabort("ADDED_MOS AUTO currently requires a K-point calculation")
2301 END IF
2302
2303 IF (scf_control%smear%do_smear .AND. any(scf_control%added_mos_auto)) THEN
2304 n_mo_auto = max(4, ceiling(0.2_dp*real(maxval(n_mo(1:dft_control%nspins)), kind=dp)))
2305 IF (dft_control%nspins == 2 .AND. all(scf_control%added_mos_auto(1:2))) THEN
2306 n_mo_target = min(n_ao, maxval(n_mo(1:2)) + n_mo_auto)
2307 DO ispin = 1, 2
2308 scf_control%added_mos(ispin) = max(0, n_mo_target - n_mo(ispin))
2309 scf_control%added_mos_auto(ispin) = .true.
2310 END DO
2311 ELSE
2312 DO ispin = 1, dft_control%nspins
2313 IF (scf_control%added_mos_auto(ispin)) THEN
2314 scf_control%added_mos(ispin) = min(n_mo_auto, max(0, n_ao - n_mo(ispin)))
2315 scf_control%added_mos_auto(ispin) = .true.
2316 END IF
2317 END DO
2318 END IF
2319 IF (output_unit > 0) THEN
2320 IF (dft_control%nspins == 2) THEN
2321 WRITE (unit=output_unit, fmt="(T2,A,2I5)") &
2322 "SCF smearing: automatically selected ADDED_MOS:", &
2323 scf_control%added_mos(1:dft_control%nspins)
2324 ELSE
2325 WRITE (unit=output_unit, fmt="(T2,A,I0)") &
2326 "SCF smearing: automatically selected ADDED_MOS: ", scf_control%added_mos(1)
2327 END IF
2328 END IF
2329 END IF
2330
2331 ! Ensure that all orbitals requested for printout are added even
2332 ! if the keyword ADDED_MOS was not specified or set properly
2333 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2334 cpassert(ASSOCIATED(mo_index_range))
2335 IF (all(mo_index_range > 0)) THEN
2336 IF (mo_index_range(1) > mo_index_range(2)) THEN
2337 CALL cp_abort(__location__, &
2338 "The upper orbital index ("// &
2339 trim(adjustl(cp_to_string(mo_index_range(2))))// &
2340 ") of the MO_INDEX_RANGE should be equal or larger "// &
2341 "than the lower orbital index ("// &
2342 trim(adjustl(cp_to_string(mo_index_range(1))))// &
2343 ") for printout.")
2344 END IF
2345 ! Adapt ADDED_MOS automatically if needed for printout
2346 IF (.NOT. scf_control%use_ot) THEN
2347 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
2348 mo_index_range(2) - n_mo(1)), &
2349 n_ao - n_mo(1))
2350 IF (dft_control%nspins == 2) THEN
2351 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
2352 mo_index_range(2) - n_mo(2)), &
2353 n_ao - n_mo(2))
2354 END IF
2355 END IF
2356 ELSE IF (mo_index_range(2) < 0) THEN
2357 IF (.NOT. scf_control%use_ot) THEN
2358 ! Add all available orbitals
2359 scf_control%added_mos(1) = n_ao - n_mo(1)
2360 IF (dft_control%nspins == 2) THEN
2361 ! Ensure the same number for the spin-down (beta) orbitals
2362 scf_control%added_mos(2) = n_ao - n_mo(2)
2363 END IF
2364 END IF
2365 END IF
2366
2367 nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2368 nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2369 nlumo_required = max(nlumo_dos, nlumo_molden)
2370 IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2371 IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2372 IF (nlumo_required == -1) THEN
2373 IF (scf_control%added_mos(1) /= -1 .OR. &
2374 (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2375 CALL cp_warn(__location__, &
2376 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2377 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2378 "increased to provide the requested unoccupied orbitals.")
2379 END IF
2380 scf_control%added_mos(1) = -1
2381 IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2382 ELSE
2383 IF (scf_control%added_mos(1) >= 0 .AND. &
2384 nlumo_required > scf_control%added_mos(1)) THEN
2385 CALL cp_warn(__location__, &
2386 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2387 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2388 "increased to provide the requested unoccupied orbitals.")
2389 scf_control%added_mos(1) = nlumo_required
2390 END IF
2391 IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2392 nlumo_required > scf_control%added_mos(2)) THEN
2393 scf_control%added_mos(2) = nlumo_required
2394 END IF
2395 END IF
2396 END IF
2397
2398 IF (dft_control%nspins == 2) THEN
2399 ! Check and set number of added (unoccupied) orbitals for beta spin
2400 IF (scf_control%added_mos(2) == 0) THEN
2401 n_mo_add = scf_control%added_mos(1)
2402 ELSE
2403 n_mo_add = scf_control%added_mos(2)
2404 END IF
2405 IF (n_mo_add < 0) n_mo_add = n_ao - n_mo(2) ! use all available MOs
2406 IF (n_mo_add > n_ao - n_mo(2)) THEN
2407 cpwarn("More ADDED_MOs requested for beta spin than available.")
2408 END IF
2409 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
2410 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2411 END IF
2412
2413 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2414 ! reduction in the number of available unoccupied molecular orbitals.
2415 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2416 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2417 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2418 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2419 ! due to the following assignment instruction above:
2420 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2421 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2422 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2423 ELSE IF (scf_control%added_mos(1) < 0) THEN
2424 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2425 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2426 CALL cp_warn(__location__, &
2427 "More added MOs requested than available. "// &
2428 "The full set of unoccupied MOs will be used. "// &
2429 "Use 'ADDED_MOS -1' to always use all available MOs "// &
2430 "and to get rid of this warning.")
2431 END IF
2432 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
2433 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2434
2435 IF (dft_control%nspins == 2) THEN
2436 IF (n_mo(2) > n_mo(1)) THEN
2437 CALL cp_warn(__location__, &
2438 "More beta than alpha MOs requested. "// &
2439 "The number of beta MOs will be reduced to the number alpha MOs.")
2440 END IF
2441 n_mo(2) = min(n_mo(1), n_mo(2))
2442 cpassert(n_mo(1) >= nelectron_spin(1))
2443 cpassert(n_mo(2) >= nelectron_spin(2))
2444 END IF
2445
2446 ! kpoints
2447 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2448 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2449 ! we need equal number of calculated states
2450 IF (n_mo(2) /= n_mo(1)) THEN
2451 CALL cp_warn(__location__, &
2452 "Kpoints: Different number of MOs requested. "// &
2453 "The number of beta MOs will be set to the number alpha MOs.")
2454 END IF
2455 n_mo(2) = n_mo(1)
2456 cpassert(n_mo(1) >= nelectron_spin(1))
2457 cpassert(n_mo(2) >= nelectron_spin(2))
2458 END IF
2459
2460 ! Compatibility checks for smearing
2461 IF (scf_control%smear%do_smear) THEN
2462 IF (scf_control%added_mos(1) == 0) THEN
2463 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
2464 END IF
2465 END IF
2466
2467 ! Some options require that all MOs are computed ...
2468 IF ((scf_control%level_shift /= 0.0_dp) .OR. &
2469 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2470 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2471 n_mo(:) = n_ao
2472 END IF
2473
2474 ! Compatibility checks for ROKS
2475 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2476 IF (scf_control%roks_scheme == general_roks) THEN
2477 cpwarn("General ROKS scheme is not yet tested!")
2478 END IF
2479 IF (scf_control%smear%do_smear) THEN
2480 CALL cp_abort(__location__, &
2481 "The options ROKS and SMEAR are not compatible. "// &
2482 "Try UKS instead of ROKS")
2483 END IF
2484 END IF
2485 IF (dft_control%low_spin_roks) THEN
2486 SELECT CASE (dft_control%qs_control%method_id)
2487 CASE DEFAULT
2488 CASE (do_method_xtb, do_method_dftb)
2489 CALL cp_abort(__location__, &
2490 "xTB/DFTB methods are not compatible with low spin ROKS.")
2491 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2492 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2493 CALL cp_abort(__location__, &
2494 "SE methods are not compatible with low spin ROKS.")
2495 END SELECT
2496 END IF
2497
2498 ! in principle the restricted calculation could be performed
2499 ! using just one set of MOs and special casing most of the code
2500 ! right now we'll just take care of what is effectively an additional constraint
2501 ! at as few places as possible, just duplicating the beta orbitals
2502 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2503 ! it is really not yet tested till the end ! Joost
2504 WRITE (output_unit, *) ""
2505 WRITE (output_unit, *) " **************************************"
2506 WRITE (output_unit, *) " restricted calculation cutting corners"
2507 WRITE (output_unit, *) " experimental feature, check code "
2508 WRITE (output_unit, *) " **************************************"
2509 END IF
2510
2511 ! no point in allocating these things here ?
2512 IF (dft_control%qs_control%do_ls_scf) THEN
2513 NULLIFY (mos)
2514 ELSE
2515 ALLOCATE (mos(dft_control%nspins))
2516 DO ispin = 1, dft_control%nspins
2517 CALL allocate_mo_set(mo_set=mos(ispin), &
2518 nao=n_ao, &
2519 nmo=n_mo(ispin), &
2520 nelectron=nelectron_spin(ispin), &
2521 n_el_f=real(nelectron_spin(ispin), dp), &
2522 maxocc=maxocc, &
2523 flexible_electron_count=dft_control%relax_multiplicity)
2524 END DO
2525 END IF
2526
2527 CALL set_qs_env(qs_env, mos=mos)
2528
2529 ! allocate mos when switch_surf_dip is triggered [SGh]
2530 IF (dft_control%switch_surf_dip) THEN
2531 ALLOCATE (mos_last_converged(dft_control%nspins))
2532 DO ispin = 1, dft_control%nspins
2533 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2534 nao=n_ao, &
2535 nmo=n_mo(ispin), &
2536 nelectron=nelectron_spin(ispin), &
2537 n_el_f=real(nelectron_spin(ispin), dp), &
2538 maxocc=maxocc, &
2539 flexible_electron_count=dft_control%relax_multiplicity)
2540 END DO
2541 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2542 END IF
2543
2544 IF (.NOT. be_silent) THEN
2545 ! Print the DFT control parameters
2546 IF (PRESENT(multip)) THEN
2547 dft_control%multiplicity = multiplicity
2548 END IF
2549 CALL write_dft_control(dft_control, dft_section)
2550
2551 ! Print the vdW control parameters
2552 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2553 dft_control%qs_control%method_id == do_method_gapw .OR. &
2554 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2555 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2556 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2557 dft_control%qs_control%method_id == do_method_dftb .OR. &
2558 (dft_control%qs_control%method_id == do_method_xtb .AND. &
2559 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2560 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2561 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2562 CALL qs_write_dispersion(qs_env, dispersion_env)
2563 END IF
2564
2565 ! Print the Quickstep control parameters
2566 CALL write_qs_control(dft_control%qs_control, dft_section)
2567
2568 ! Print the ADMM control parameters
2569 IF (dft_control%do_admm) THEN
2570 CALL write_admm_control(dft_control%admm_control, dft_section)
2571 END IF
2572
2573 ! Print XES/XAS control parameters
2574 IF (dft_control%do_xas_calculation) THEN
2575 CALL cite_reference(iannuzzi2007)
2576 !CALL write_xas_control(dft_control%xas_control,dft_section)
2577 END IF
2578
2579 ! Print the unnormalized basis set information (input data)
2580 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2581
2582 ! Print the atomic kind set
2583 CALL write_qs_kind_set(qs_kind_set, subsys_section)
2584
2585 ! Print the molecule kind set
2586 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2587
2588 ! Print the total number of kinds, atoms, basis functions etc.
2589 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2590
2591 ! Print the atomic coordinates
2592 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2593
2594 ! Print the interatomic distances
2595 CALL write_particle_distances(particle_set, cell, subsys_section)
2596
2597 ! Print the requested structure data
2598 CALL write_structure_data(particle_set, cell, subsys_section)
2599
2600 ! Print symmetry information
2601 CALL write_symmetry(particle_set, cell, subsys_section)
2602
2603 ! Print the SCF parameters
2604 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2605 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2606 CALL scf_c_write_parameters(scf_control, dft_section)
2607 END IF
2608 END IF
2609
2610 ! Sets up pw_env, qs_charges, mpools ...
2611 CALL qs_env_setup(qs_env)
2612
2613 ! Allocate and initialise rho0 soft on the global grid
2614 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2615 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2616 CALL rho0_s_grid_create(pw_env, rho0_mpole)
2617 END IF
2618
2619 IF (output_unit > 0) CALL m_flush(output_unit)
2620 CALL timestop(handle)
2621
2622 END SUBROUTINE qs_init_subsys
2623
2624! **************************************************************************************************
2625!> \brief Write the total number of kinds, atoms, etc. to the logical unit
2626!> number lunit.
2627!> \param qs_kind_set ...
2628!> \param particle_set ...
2629!> \param force_env_section ...
2630!> \author Creation (06.10.2000)
2631! **************************************************************************************************
2632 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2633
2634 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2635 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2636 TYPE(section_vals_type), POINTER :: force_env_section
2637
2638 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2639 natom_q, ncgf, nkind, nkind_q, npgf, &
2640 nset, nsgf, nshell, output_unit
2641 TYPE(cp_logger_type), POINTER :: logger
2642
2643 NULLIFY (logger)
2644 logger => cp_get_default_logger()
2645 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2646 extension=".Log")
2647
2648 IF (output_unit > 0) THEN
2649 natom = SIZE(particle_set)
2650 nkind = SIZE(qs_kind_set)
2651
2652 CALL get_qs_kind_set(qs_kind_set, &
2653 maxlgto=maxlgto, &
2654 ncgf=ncgf, &
2655 npgf=npgf, &
2656 nset=nset, &
2657 nsgf=nsgf, &
2658 nshell=nshell, &
2659 maxlppl=maxlppl, &
2660 maxlppnl=maxlppnl)
2661
2662 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2663 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2664
2665 IF (nset + npgf + ncgf > 0) THEN
2666 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2667 "Total number of", &
2668 "- Atomic kinds: ", nkind, &
2669 "- Atoms: ", natom, &
2670 "- Shell sets: ", nset, &
2671 "- Shells: ", nshell, &
2672 "- Primitive Cartesian functions: ", npgf, &
2673 "- Cartesian basis functions: ", ncgf, &
2674 "- Spherical basis functions: ", nsgf
2675 ELSE IF (nshell + nsgf > 0) THEN
2676 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2677 "Total number of", &
2678 "- Atomic kinds: ", nkind, &
2679 "- Atoms: ", natom, &
2680 "- Shells: ", nshell, &
2681 "- Spherical basis functions: ", nsgf
2682 ELSE
2683 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2684 "Total number of", &
2685 "- Atomic kinds: ", nkind, &
2686 "- Atoms: ", natom
2687 END IF
2688
2689 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2690 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2691 "Maximum angular momentum of the", &
2692 "- Orbital basis functions: ", maxlgto, &
2693 "- Local part of the GTH pseudopotential: ", maxlppl, &
2694 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2695 ELSE IF (maxlppl > -1) THEN
2696 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2697 "Maximum angular momentum of the", &
2698 "- Orbital basis functions: ", maxlgto, &
2699 "- Local part of the GTH pseudopotential: ", maxlppl
2700 ELSE
2701 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2702 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2703 END IF
2704
2705 ! LRI_AUX BASIS
2706 CALL get_qs_kind_set(qs_kind_set, &
2707 maxlgto=maxlgto, &
2708 ncgf=ncgf, &
2709 npgf=npgf, &
2710 nset=nset, &
2711 nsgf=nsgf, &
2712 nshell=nshell, &
2713 basis_type="LRI_AUX")
2714 IF (nset + npgf + ncgf > 0) THEN
2715 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2716 "LRI_AUX Basis: ", &
2717 "Total number of", &
2718 "- Shell sets: ", nset, &
2719 "- Shells: ", nshell, &
2720 "- Primitive Cartesian functions: ", npgf, &
2721 "- Cartesian basis functions: ", ncgf, &
2722 "- Spherical basis functions: ", nsgf
2723 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2724 " Maximum angular momentum ", maxlgto
2725 END IF
2726
2727 ! RI_HXC BASIS
2728 CALL get_qs_kind_set(qs_kind_set, &
2729 maxlgto=maxlgto, &
2730 ncgf=ncgf, &
2731 npgf=npgf, &
2732 nset=nset, &
2733 nsgf=nsgf, &
2734 nshell=nshell, &
2735 basis_type="RI_HXC")
2736 IF (nset + npgf + ncgf > 0) THEN
2737 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2738 "RI_HXC Basis: ", &
2739 "Total number of", &
2740 "- Shell sets: ", nset, &
2741 "- Shells: ", nshell, &
2742 "- Primitive Cartesian functions: ", npgf, &
2743 "- Cartesian basis functions: ", ncgf, &
2744 "- Spherical basis functions: ", nsgf
2745 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2746 " Maximum angular momentum ", maxlgto
2747 END IF
2748
2749 ! AUX_FIT BASIS
2750 CALL get_qs_kind_set(qs_kind_set, &
2751 maxlgto=maxlgto, &
2752 ncgf=ncgf, &
2753 npgf=npgf, &
2754 nset=nset, &
2755 nsgf=nsgf, &
2756 nshell=nshell, &
2757 basis_type="AUX_FIT")
2758 IF (nset + npgf + ncgf > 0) THEN
2759 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2760 "AUX_FIT ADMM-Basis: ", &
2761 "Total number of", &
2762 "- Shell sets: ", nset, &
2763 "- Shells: ", nshell, &
2764 "- Primitive Cartesian functions: ", npgf, &
2765 "- Cartesian basis functions: ", ncgf, &
2766 "- Spherical basis functions: ", nsgf
2767 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2768 " Maximum angular momentum ", maxlgto
2769 END IF
2770
2771 ! NUCLEAR BASIS
2772 CALL get_qs_kind_set(qs_kind_set, &
2773 nkind_q=nkind_q, &
2774 natom_q=natom_q, &
2775 maxlgto=maxlgto, &
2776 ncgf=ncgf, &
2777 npgf=npgf, &
2778 nset=nset, &
2779 nsgf=nsgf, &
2780 nshell=nshell, &
2781 basis_type="NUC")
2782 IF (nset + npgf + ncgf > 0) THEN
2783 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2784 "Nuclear Basis: ", &
2785 "Total number of", &
2786 "- Quantum atomic kinds: ", nkind_q, &
2787 "- Quantum atoms: ", natom_q, &
2788 "- Shell sets: ", nset, &
2789 "- Shells: ", nshell, &
2790 "- Primitive Cartesian functions: ", npgf, &
2791 "- Cartesian basis functions: ", ncgf, &
2792 "- Spherical basis functions: ", nsgf
2793 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2794 " Maximum angular momentum ", maxlgto
2795 END IF
2796
2797 END IF
2798 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2799 "PRINT%TOTAL_NUMBERS")
2800
2801 END SUBROUTINE write_total_numbers
2802
2803END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:126
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::get_potential
Definition external_potential_types.F:279
external_potential_types::init_potential
Definition external_potential_types.F:287
external_potential_types::set_potential
Definition external_potential_types.F:302
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:53
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:867
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:242
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:161
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:170
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:294
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2999
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:928
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:1048
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition cp_control_utils.F:2220
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section, cell)
...
Definition cp_control_utils.F:120
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition cp_control_utils.F:2771
cp_control_utils::write_dft_control
subroutine, public write_dft_control(dft_control, dft_section)
Write the DFT control parameters to the output unit.
Definition cp_control_utils.F:2473
cp_control_utils::read_ddapc_section
subroutine, public read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
reads the input parameters needed for ddapc.
Definition cp_control_utils.F:3255
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:953
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1144
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout, file_access)
...
Definition cp_output_handling.F:923
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:150
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:630
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:107
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:189
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:230
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:264
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset, cell_periodic)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:398
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:132
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:208
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:345
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:74
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:564
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2984
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:951
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:270
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:637
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1286
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1428
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:270
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:951
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:270
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:640
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:270
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:258
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:623
input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:131
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:258
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:270
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:212
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:637
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:640
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:672
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:258
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:821
input_constants::mtlr_reference_from_restart
integer, parameter, public mtlr_reference_from_restart
Definition input_constants.F:226
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:951
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1226
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1286
input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:131
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1434
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:559
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:270
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:406
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:270
input_constants::mtlr_atomic_perturbations
integer, parameter, public mtlr_atomic_perturbations
Definition input_constants.F:226
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:270
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:672
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:270
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:270
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:656
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:672
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:270
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:270
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:258
input_constants::do_spin_density
integer, parameter, public do_spin_density
Definition input_constants.F:43
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:406
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:650
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:832
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:640
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:270
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:610
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1286
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:270
input_constants::mtlr_reference_from_atomic
integer, parameter, public mtlr_reference_from_atomic
Definition input_constants.F:226
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:212
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:270
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:637
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:49
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:640
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:270
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:270
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1235
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:1001
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group).
Definition kpoint_methods.F:833
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:378
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:669
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::set_kpoint_info
subroutine, public set_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Set information in a kpoint environment.
Definition kpoint_types.F:731
kpoint_types::kpoint_reset_initialization
subroutine, public kpoint_reset_initialization(kpoint)
Reset all data derived from a concrete k-point initialization. Input options such as the scheme,...
Definition kpoint_types.F:438
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, iounit, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:1009
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:613
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:268
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec, cell)
Read the kpoint input section.
Definition kpoint_types.F:820
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:127
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:980
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:445
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:591
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:831
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:651
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition physcon.F:165
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints, basis_type, storage_type)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:54
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:80
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:124
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:81
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:96
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:175
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:425
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:107
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:544
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1134
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent, multip, charge)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:364
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:130
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:178
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:158
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:168
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:81
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:686
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:996
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:951
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:528
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:902
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:77
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:631
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:483
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1633
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1719
qs_kind_types::write_qs_kind_set
subroutine, public write_qs_kind_set(qs_kind_set, subsys_section)
Write an atomic kind set data set to the output unit.
Definition qs_kind_types.F:3576
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1504
qs_kind_types::init_qs_kind_set
subroutine, public init_qs_kind_set(qs_kind_set)
Initialise an atomic kind set data set.
Definition qs_kind_types.F:1432
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, hund_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:3320
qs_kind_types::check_qs_kind_set
subroutine, public check_qs_kind_set(qs_kind_set, dft_control, subsys_section)
...
Definition qs_kind_types.F:3217
qs_kind_types::write_gto_basis_sets
subroutine, public write_gto_basis_sets(qs_kind_set, subsys_section)
Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnorm...
Definition qs_kind_types.F:3621
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:976
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:221
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:219
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:282
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:909
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:66
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:137
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:229
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F:560
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:457
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:203
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:346
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:671
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:181
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:270
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
skala_gpw_functional
Experimental CP2K-native GPW real-space-grid path for SKALA TorchScript models.
Definition skala_gpw_functional.F:11
skala_gpw_functional::xc_section_uses_native_skala_evaluator
logical function, public xc_section_uses_native_skala_evaluator(xc_section)
Return true when SKALA must be evaluated by the CP2K-native grid machinery.
Definition skala_gpw_functional.F:166
skala_gpw_functional::xc_section_uses_skala_model
logical function, public xc_section_uses_skala_model(xc_section)
Return true if the XC section requests a SKALA model (GauXC or native/FTorch).
Definition skala_gpw_functional.F:308
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb, dft_control)
initialize wavefunction ...
Definition tblite_interface.F:287
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:181
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ, accuracy, param_file)
...
Definition tblite_interface.F:541
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:758
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:122
xc_derivatives
Definition xc_derivatives.F:9
xc_derivatives::xc_functionals_get_needs
type(xc_rho_cflags_type) function, public xc_functionals_get_needs(functionals, lsd, calc_potential)
...
Definition xc_derivatives.F:774
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:605
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:207
xtb_parameters::xtb_spinpol_ext
subroutine, public xtb_spinpol_ext(param, gfn_type, xtb_control)
...
Definition xtb_parameters.F:562
xtb_parameters::xtb_spinpol_init
subroutine, public xtb_spinpol_init(param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, para_env)
...
Definition xtb_parameters.F:505
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss, ngaussflex)
...
Definition xtb_parameters.F:683
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, occupation, ngauss, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:206
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:101
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, ngauss, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:313
xtb_types::write_xtb_atom_param
subroutine, public write_xtb_atom_param(xtb_parameter, gfn_type, subsys_section)
...
Definition xtb_types.F:383
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:786
cp_control_types::dftb_control_type
Definition cp_control_types.F:152
cp_control_types::gapw_control_type
Definition cp_control_types.F:366
cp_control_types::qs_control_type
Definition cp_control_types.F:520
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:341
cp_control_types::xtb_control_type
Definition cp_control_types.F:256
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:53
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:86
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:774
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:153
molecule_types::molecule_type
Definition molecule_types.F:160
mp2_types::mp2_type
Definition mp2_types.F:315
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:223
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:66
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:106
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:135
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48