Line data Source code
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 : ! **************************************************************************************************
19 : MODULE 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 : debug_run, diag_ot, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, &
92 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
93 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
94 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
95 : do_method_rm1, do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, gfn1xtb, &
96 : hden_atomic, kg_tnadd_embed_ri, linear_response_run, rel_none, rel_trans_atom, &
97 : smear_fermi_dirac, tblite_scc_mixer_tblite, tddfpt_kernel_none, vdw_pairpot_dftd2, &
98 : vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, &
99 : wfi_linear_wf_method_nr, wfi_use_guess_method_nr, wfi_use_prev_wf_method_nr, &
100 : xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, &
101 : xtb_vdw_type_none
102 : USE input_section_types, ONLY: section_get_ival,&
103 : section_get_ivals,&
104 : section_vals_get,&
105 : section_vals_get_subs_vals,&
106 : section_vals_type,&
107 : section_vals_val_get
108 : USE kg_environment, ONLY: kg_env_create
109 : USE kinds, ONLY: default_string_length,&
110 : dp
111 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
112 : kpoint_initialize,&
113 : kpoint_initialize_mos
114 : USE kpoint_types, ONLY: get_kpoint_info,&
115 : kpoint_create,&
116 : kpoint_reset_initialization,&
117 : kpoint_type,&
118 : read_kpoint_section,&
119 : set_kpoint_info,&
120 : write_kpoint_info
121 : USE lri_environment_init, ONLY: lri_env_basis,&
122 : lri_env_init
123 : USE lri_environment_types, ONLY: lri_environment_type
124 : USE machine, ONLY: m_flush
125 : USE mathconstants, ONLY: pi
126 : USE message_passing, ONLY: mp_para_env_type
127 : USE molecule_kind_types, ONLY: molecule_kind_type,&
128 : write_molecule_kind_set
129 : USE molecule_types, ONLY: molecule_type
130 : USE mp2_setup, ONLY: read_mp2_section
131 : USE mp2_types, ONLY: mp2_env_create,&
132 : mp2_type
133 : USE multipole_types, ONLY: do_multipole_none
134 : USE orbital_pointers, ONLY: init_orbital_pointers
135 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
136 : USE particle_methods, ONLY: write_particle_distances,&
137 : write_qs_particle_coordinates,&
138 : write_structure_data
139 : USE particle_types, ONLY: particle_type
140 : USE physcon, ONLY: kelvin
141 : USE pw_env_types, ONLY: pw_env_type
142 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
143 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
144 : USE qs_dftb_parameters, ONLY: qs_dftb_param_init
145 : USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
146 : qs_dftb_pairpot_type
147 : USE qs_dftb_utils, ONLY: get_dftb_atom_param
148 : USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
149 : USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
150 : USE qs_dispersion_types, ONLY: qs_dispersion_type
151 : USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
152 : qs_write_dispersion
153 : USE qs_energy_types, ONLY: allocate_qs_energy,&
154 : qs_energy_type
155 : USE qs_environment_methods, ONLY: qs_env_setup
156 : USE qs_environment_types, ONLY: get_qs_env,&
157 : qs_environment_type,&
158 : set_qs_env
159 : USE qs_force_types, ONLY: qs_force_type
160 : USE qs_gcp_types, ONLY: qs_gcp_type
161 : USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
162 : qs_gcp_init
163 : USE qs_harris_types, ONLY: harris_rhoin_init,&
164 : harris_type
165 : USE qs_harris_utils, ONLY: harris_env_create,&
166 : harris_write_input
167 : USE qs_interactions, ONLY: init_interaction_radii,&
168 : init_se_nlradius,&
169 : write_core_charge_radii,&
170 : write_paw_radii,&
171 : write_pgf_orb_radii,&
172 : write_ppl_radii,&
173 : write_ppnl_radii
174 : USE qs_kind_types, ONLY: &
175 : check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
176 : init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
177 : write_qs_kind_set
178 : USE qs_ks_types, ONLY: qs_ks_env_create,&
179 : qs_ks_env_type,&
180 : set_ks_env
181 : USE qs_local_rho_types, ONLY: local_rho_type
182 : USE qs_mo_types, ONLY: allocate_mo_set,&
183 : mo_set_type
184 : USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
185 : USE qs_rho0_methods, ONLY: init_rho0
186 : USE qs_rho0_types, ONLY: rho0_mpole_type
187 : USE qs_rho_atom_methods, ONLY: init_rho_atom
188 : USE qs_rho_atom_types, ONLY: rho_atom_type
189 : USE qs_subsys_methods, ONLY: qs_subsys_create
190 : USE qs_subsys_types, ONLY: qs_subsys_get,&
191 : qs_subsys_set,&
192 : qs_subsys_type
193 : USE qs_wf_history_methods, ONLY: wfi_create,&
194 : wfi_create_for_kp
195 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
196 : wfi_release
197 : USE rel_control_types, ONLY: rel_c_create,&
198 : rel_c_read_parameters,&
199 : rel_control_type
200 : USE scf_control_types, ONLY: scf_c_create,&
201 : scf_c_read_parameters,&
202 : scf_c_write_parameters,&
203 : scf_control_type
204 : USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
205 : USE semi_empirical_int_arrays, ONLY: init_se_intd_array
206 : USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
207 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
208 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
209 : semi_empirical_si_type
210 : USE semi_empirical_types, ONLY: se_taper_create,&
211 : se_taper_type
212 : USE semi_empirical_utils, ONLY: se_cutoff_compatible
213 : USE tblite_interface, ONLY: tb_get_basis,&
214 : tb_init_geometry,&
215 : tb_init_wf,&
216 : tb_set_calculator
217 : USE transport, ONLY: transport_env_create
218 : USE xtb_parameters, ONLY: init_xtb_basis,&
219 : xtb_parameters_init,&
220 : xtb_parameters_set,&
221 : xtb_spinpol_ext,&
222 : xtb_spinpol_init
223 : USE xtb_potentials, ONLY: xtb_pp_radius
224 : USE xtb_types, ONLY: allocate_xtb_atom_param,&
225 : get_xtb_atom_param,&
226 : set_xtb_atom_param,&
227 : write_xtb_atom_param
228 : #include "./base/base_uses.f90"
229 :
230 : IMPLICIT NONE
231 :
232 : PRIVATE
233 :
234 : ! *** Global parameters ***
235 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
236 :
237 : ! *** Public subroutines ***
238 : PUBLIC :: qs_init
239 :
240 : CONTAINS
241 :
242 : ! **************************************************************************************************
243 : !> \brief Read the input and the database files for the setup of the
244 : !> QUICKSTEP environment.
245 : !> \param qs_env ...
246 : !> \param para_env ...
247 : !> \param root_section ...
248 : !> \param globenv ...
249 : !> \param cp_subsys ...
250 : !> \param kpoint_env ...
251 : !> \param qmmm ...
252 : !> \param qmmm_env_qm ...
253 : !> \param force_env_section ...
254 : !> \param subsys_section ...
255 : !> \param use_motion_section ...
256 : !> \param silent ...
257 : !> \param multip ...
258 : !> \param charge ...
259 : !> \author Creation (22.05.2000,MK)
260 : ! **************************************************************************************************
261 63224 : SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
262 : qmmm, qmmm_env_qm, force_env_section, subsys_section, &
263 : use_motion_section, silent, multip, charge)
264 :
265 : TYPE(qs_environment_type), POINTER :: qs_env
266 : TYPE(mp_para_env_type), POINTER :: para_env
267 : TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
268 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
269 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
270 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
271 : LOGICAL, INTENT(IN), OPTIONAL :: qmmm
272 : TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
273 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
274 : LOGICAL, INTENT(IN) :: use_motion_section
275 : LOGICAL, INTENT(IN), OPTIONAL :: silent
276 : INTEGER, INTENT(IN), OPTIONAL :: multip, charge
277 :
278 : CHARACTER(LEN=default_string_length) :: basis_type
279 : INTEGER :: ikind, method_id, nelectron_total, &
280 : nkind, nkp_grid(3), tddfpt_kernel
281 : LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm, do_admm_rpa, do_bse, &
282 : do_debug_fdiff, do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, &
283 : do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, &
284 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, &
285 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, &
286 : is_identical, is_semi, kpoint_explicit, kpoint_verbose, mp2_present, my_qmmm, &
287 : ot_energies, owned_kpoints, qmmm_decoupl, same_except_frac, use_real_wfn, use_ref_cell
288 9032 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
289 9032 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
290 : TYPE(cell_type), POINTER :: my_cell, my_cell_ref
291 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
292 : TYPE(dft_control_type), POINTER :: dft_control
293 : TYPE(distribution_1d_type), POINTER :: local_particles
294 : TYPE(energy_correction_type), POINTER :: ec_env
295 : TYPE(excited_energy_type), POINTER :: exstate_env
296 : TYPE(harris_type), POINTER :: harris_env
297 : TYPE(kpoint_type), POINTER :: kpoints
298 : TYPE(lri_environment_type), POINTER :: lri_env
299 9032 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
300 9032 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
301 : TYPE(qs_ks_env_type), POINTER :: ks_env
302 : TYPE(qs_subsys_type), POINTER :: subsys
303 : TYPE(qs_wf_history_type), POINTER :: wf_history
304 : TYPE(rel_control_type), POINTER :: rel_control
305 : TYPE(scf_control_type), POINTER :: scf_control
306 : TYPE(section_vals_type), POINTER :: active_space_section, admm_section, dft_section, &
307 : ec_hfx_section, ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, &
308 : mp2_section, rpa_hfx_section, tddfpt_section, transport_section
309 :
310 9032 : NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
311 9032 : qs_kind_set, kpoint_section, dft_section, ec_section, &
312 9032 : subsys, ks_env, dft_control, blacs_env)
313 :
314 9032 : CALL set_qs_env(qs_env, input=force_env_section)
315 9032 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
316 108 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
317 : END IF
318 9032 : CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
319 :
320 : ! QMMM
321 9032 : my_qmmm = .FALSE.
322 9032 : IF (PRESENT(qmmm)) my_qmmm = qmmm
323 9032 : qmmm_decoupl = .FALSE.
324 9032 : IF (PRESENT(qmmm_env_qm)) THEN
325 398 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
326 : qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
327 : ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
328 : qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole .AND. &
329 466 : method_id /= do_method_dftb .AND. method_id /= do_method_xtb
330 : END IF
331 398 : qs_env%qmmm_env_qm => qmmm_env_qm
332 : END IF
333 9032 : CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
334 :
335 : ! Possibly initialize arrays for SE
336 1000 : SELECT CASE (method_id)
337 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
338 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
339 1000 : CALL init_se_intd_array()
340 1000 : is_semi = .TRUE.
341 : CASE (do_method_xtb, do_method_dftb)
342 1526 : is_semi = .TRUE.
343 : CASE DEFAULT
344 9032 : is_semi = .FALSE.
345 : END SELECT
346 :
347 36128 : ALLOCATE (subsys)
348 : CALL qs_subsys_create(subsys, para_env, &
349 : force_env_section=force_env_section, &
350 : subsys_section=subsys_section, &
351 : use_motion_section=use_motion_section, &
352 : root_section=root_section, &
353 : cp_subsys=cp_subsys, &
354 9032 : elkind=is_semi, silent=silent)
355 :
356 9032 : ALLOCATE (ks_env)
357 9032 : CALL qs_ks_env_create(ks_env)
358 9032 : CALL set_ks_env(ks_env, subsys=subsys)
359 9032 : CALL set_qs_env(qs_env, ks_env=ks_env)
360 :
361 : CALL qs_subsys_get(subsys, &
362 : cell=my_cell, &
363 : cell_ref=my_cell_ref, &
364 : use_ref_cell=use_ref_cell, &
365 : atomic_kind_set=atomic_kind_set, &
366 : qs_kind_set=qs_kind_set, &
367 9032 : particle_set=particle_set)
368 :
369 9032 : CALL set_ks_env(ks_env, para_env=para_env)
370 9032 : IF (PRESENT(globenv)) THEN
371 : CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
372 9026 : globenv%blacs_repeatable)
373 : ELSE
374 6 : CALL cp_blacs_env_create(blacs_env, para_env)
375 : END IF
376 9032 : CALL set_ks_env(ks_env, blacs_env=blacs_env)
377 9032 : CALL cp_blacs_env_release(blacs_env)
378 :
379 : ! *** Setup the grids for the G-space Interpolation if any
380 : CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
381 9032 : force_env_section, subsys_section, para_env)
382 :
383 : ! kpoints
384 9032 : IF (PRESENT(kpoint_env)) THEN
385 2 : owned_kpoints = .FALSE.
386 2 : kpoints => kpoint_env
387 2 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
388 2 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
389 : ELSE
390 9030 : owned_kpoints = .TRUE.
391 9030 : NULLIFY (kpoints)
392 9030 : CALL kpoint_create(kpoints)
393 9030 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
394 9030 : kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
395 9030 : CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
396 9030 : CALL section_vals_get(kpoint_section, explicit=kpoint_explicit)
397 : ot_energies = .FALSE.
398 9030 : CALL section_vals_val_get(qs_env%input, "DFT%SCF%OT%ENERGIES", l_val=ot_energies)
399 9030 : IF (.NOT. kpoint_explicit .AND. ot_energies) THEN
400 : ! Use the production Mermin driver instead of maintaining a second sparse Gamma path.
401 2 : CALL set_kpoint_info(kpoints, kp_scheme="GAMMA")
402 : END IF
403 9030 : CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
404 9030 : IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.FALSE.)
405 : do_hfx = .FALSE.
406 9030 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
407 9030 : CALL section_vals_get(hfx_section, explicit=do_hfx)
408 : do_exx = .FALSE.
409 9030 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
410 9030 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
411 : do_admm = .FALSE.
412 9030 : admm_section => section_vals_get_subs_vals(qs_env%input, "DFT%AUXILIARY_DENSITY_MATRIX_METHOD")
413 9030 : CALL section_vals_get(admm_section, explicit=do_admm)
414 : do_gw = .FALSE.
415 9030 : gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
416 9030 : CALL section_vals_get(gw_section, explicit=do_gw)
417 9030 : IF (.NOT. do_gw) THEN
418 8914 : gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
419 8914 : CALL section_vals_get(gw_section, explicit=do_gw)
420 : END IF
421 : do_tddfpt = .FALSE.
422 9030 : do_tddfpt_unsupported_kpoints = .FALSE.
423 9030 : do_bse = .FALSE.
424 9030 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
425 9030 : CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
426 9030 : IF (do_tddfpt) THEN
427 672 : CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
428 672 : do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
429 672 : IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
430 58 : CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
431 58 : IF (use_real_wfn) THEN
432 0 : CALL cp_abort(__LOCATION__, "K-point TDDFPT requires complex wavefunctions.")
433 : END IF
434 : END IF
435 672 : CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
436 672 : IF (.NOT. do_bse) THEN
437 670 : CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
438 : END IF
439 672 : IF (.NOT. do_bse) THEN
440 668 : CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
441 : END IF
442 : END IF
443 : do_active_space = .FALSE.
444 9030 : active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
445 9030 : CALL section_vals_get(active_space_section, explicit=do_active_space)
446 9030 : do_xtb_tblite = .FALSE.
447 9030 : IF (method_id == do_method_xtb) THEN
448 : CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
449 1228 : l_val=do_xtb_tblite)
450 : END IF
451 9030 : do_dftb_scc = .FALSE.
452 9030 : IF (method_id == do_method_dftb) THEN
453 : CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
454 298 : l_val=do_dftb_scc)
455 : END IF
456 9030 : do_linear_response = .FALSE.
457 9030 : IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
458 4 : do_debug_fdiff = .FALSE.
459 9026 : IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
460 9030 : IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
461 : CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
462 848 : l_val=do_debug_forces)
463 : CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
464 848 : l_val=do_debug_stress_tensor)
465 1046 : do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
466 : END IF
467 9030 : do_mp2 = .FALSE.
468 9030 : do_ri_mp2 = .FALSE.
469 9030 : do_ri_sos_mp2 = .FALSE.
470 9030 : do_ri_rpa = .FALSE.
471 9030 : do_wfc_low_scaling = .FALSE.
472 9030 : do_wfc_low_scaling_kpoints = .FALSE.
473 9030 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
474 9030 : CALL section_vals_get(mp2_section, explicit=mp2_present)
475 9030 : IF (mp2_present) THEN
476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
477 494 : l_val=do_mp2)
478 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
479 494 : l_val=do_ri_mp2)
480 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
481 494 : l_val=do_ri_sos_mp2)
482 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
483 494 : l_val=do_ri_rpa)
484 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
485 494 : l_val=do_wfc_low_scaling)
486 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
487 494 : l_val=do_wfc_low_scaling_kpoints)
488 494 : IF (.NOT. do_bse) THEN
489 : CALL section_vals_val_get(qs_env%input, &
490 : "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
491 490 : l_val=do_bse)
492 : END IF
493 : END IF
494 : CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
495 : do_tddfpt_unsupported_kpoints, &
496 : do_active_space, do_linear_response, &
497 : do_debug_fdiff, &
498 : do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
499 : do_ri_rpa .AND. .NOT. do_gw, do_bse, &
500 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
501 26718 : do_xtb_tblite, do_admm, .FALSE.)
502 9030 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
503 : END IF
504 :
505 : CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
506 9032 : subsys_section, silent=silent, multip=multip, charge=charge)
507 :
508 9032 : CALL get_qs_env(qs_env, dft_control=dft_control)
509 9032 : IF (owned_kpoints) THEN
510 9030 : do_dftb_scc_high_l = .FALSE.
511 9030 : IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
512 224 : do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
513 : END IF
514 : CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
515 : do_tddfpt_unsupported_kpoints, &
516 : do_active_space, do_linear_response, &
517 : do_debug_fdiff, &
518 : do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
519 : do_ri_rpa .AND. .NOT. do_gw, do_bse, &
520 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
521 : do_xtb_tblite, do_admm, do_dftb_scc_high_l, &
522 26718 : restricted=dftb_kpoint_sym_restricted)
523 9030 : final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
524 : IF (final_kpoint_reinit) THEN
525 308 : CALL kpoint_reset_initialization(kpoints)
526 308 : CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
527 308 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
528 : END IF
529 9030 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
530 9030 : CALL write_kpoint_info(kpoints, dft_section=dft_section)
531 : END IF
532 9032 : IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
533 48 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
534 48 : CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
535 8984 : ELSE IF (method_id == do_method_rigpw) THEN
536 : CALL cp_warn(__LOCATION__, "Experimental code: "// &
537 2 : "RIGPW should only be used for testing.")
538 2 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
539 2 : CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
540 : END IF
541 :
542 9032 : IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
543 : IF ((qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
544 : qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) .AND. &
545 136 : method_id /= do_method_dftb .AND. method_id /= do_method_xtb) THEN
546 : CALL cp_abort(__LOCATION__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
547 0 : "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
548 : END IF
549 : END IF
550 :
551 : ! more kpoint stuff
552 9032 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
553 9032 : IF (do_kpoints) THEN
554 654 : IF (dft_control%qs_control%do_ls_scf) THEN
555 0 : CPABORT("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
556 : END IF
557 654 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
558 654 : CALL kpoint_initialize_mos(kpoints, qs_env%mos)
559 654 : CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
560 654 : CALL wfi_create_for_kp(wf_history)
561 : END IF
562 : ! basis set symmetry rotations
563 9032 : IF (do_kpoints) THEN
564 654 : CALL qs_basis_rotation(qs_env, kpoints)
565 : END IF
566 :
567 : do_hfx = .FALSE.
568 9032 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
569 9032 : CALL section_vals_get(hfx_section, explicit=do_hfx)
570 9032 : CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
571 9032 : IF (do_hfx) THEN
572 : ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
573 5624 : nkp_grid = 1
574 1406 : IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
575 1406 : IF (dft_control%do_admm) THEN
576 516 : basis_type = 'AUX_FIT'
577 : ELSE
578 890 : basis_type = 'ORB'
579 : END IF
580 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
581 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
582 1406 : nelectron_total=nelectron_total, nkp_grid=nkp_grid)
583 : END IF
584 :
585 9032 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
586 9032 : CALL section_vals_get(mp2_section, explicit=mp2_present)
587 9032 : IF (mp2_present) THEN
588 494 : CPASSERT(ASSOCIATED(qs_env%mp2_env))
589 494 : CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
590 : ! create the EXX section if necessary
591 : do_exx = .FALSE.
592 494 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
593 494 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
594 494 : IF (do_exx) THEN
595 :
596 : ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
597 : ! ADMM (do_exx=.FALSE.)
598 146 : CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
599 :
600 : ! Reuse the HFX integrals from the qs_env if applicable
601 146 : qs_env%mp2_env%ri_rpa%reuse_hfx = .TRUE.
602 146 : IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
603 146 : CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
604 146 : IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
605 146 : IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
606 :
607 146 : IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
608 128 : IF (do_admm_rpa) THEN
609 10 : basis_type = 'AUX_FIT'
610 : ELSE
611 118 : basis_type = 'ORB'
612 : END IF
613 : CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
614 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
615 128 : nelectron_total=nelectron_total)
616 : ELSE
617 18 : qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
618 : END IF
619 : END IF
620 : END IF
621 :
622 9032 : IF (dft_control%qs_control%do_kg) THEN
623 82 : CALL cite_reference(Iannuzzi2006)
624 82 : CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
625 : END IF
626 :
627 9032 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
628 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
629 9032 : l_val=qs_env%excited_state)
630 9032 : NULLIFY (exstate_env)
631 9032 : CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
632 9032 : CALL set_qs_env(qs_env, exstate_env=exstate_env)
633 :
634 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
635 9032 : "PROPERTIES%ET_COUPLING")
636 9032 : CALL section_vals_get(et_coupling_section, explicit=do_et)
637 9032 : IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
638 :
639 9032 : transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
640 9032 : CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
641 9032 : IF (qs_env%do_transport) THEN
642 0 : CALL transport_env_create(qs_env)
643 : END IF
644 :
645 9032 : CALL get_qs_env(qs_env, harris_env=harris_env)
646 9032 : IF (qs_env%harris_method) THEN
647 : ! initialize the Harris input density and potential integrals
648 28 : IF (harris_env%density_source == hden_atomic) THEN
649 8 : CALL get_qs_env(qs_env, local_particles=local_particles)
650 : CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
651 8 : local_particles, dft_control%nspins)
652 : ELSE
653 20 : harris_env%rhoin%nspin = dft_control%nspins
654 : END IF
655 : ! Print information of the HARRIS section
656 28 : CALL harris_write_input(harris_env)
657 : END IF
658 :
659 9032 : NULLIFY (ec_env)
660 9032 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
661 : CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
662 9032 : l_val=qs_env%energy_correction)
663 9032 : ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
664 9032 : CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
665 9032 : CALL set_qs_env(qs_env, ec_env=ec_env)
666 :
667 9032 : IF (qs_env%energy_correction) THEN
668 : ! Energy correction with Hartree-Fock exchange
669 300 : ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
670 300 : CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
671 :
672 300 : IF (ec_env%do_ec_hfx) THEN
673 :
674 : ! kpoints and HFX not yet compatible
675 28 : IF (ec_env%do_kpoints) THEN
676 : CALL cp_abort(__LOCATION__, &
677 : "Energy correction methods with hybrid functionals "// &
678 0 : "and kpoints is not yet available.")
679 : END IF
680 :
681 : ! Hybrid functionals require same basis
682 28 : IF (ec_env%basis_inconsistent) THEN
683 : CALL cp_abort(__LOCATION__, &
684 : "Energy correction methods with hybrid functionals: "// &
685 : "correction and ground state need to use the same basis. "// &
686 0 : "Checked by comparing basis set names only.")
687 : END IF
688 :
689 : ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
690 28 : IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
691 0 : CALL cp_abort(__LOCATION__, "Need an ADMM input section for ADMM EC to work")
692 : END IF
693 :
694 28 : ec_env%reuse_hfx = .TRUE.
695 28 : IF (.NOT. do_hfx) ec_env%reuse_hfx = .FALSE.
696 28 : CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
697 28 : IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .FALSE.
698 28 : IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .FALSE.
699 :
700 28 : IF (.NOT. ec_env%reuse_hfx) THEN
701 12 : IF (ec_env%do_ec_admm) THEN
702 2 : basis_type = 'AUX_FIT'
703 : ELSE
704 10 : basis_type = 'ORB'
705 : END IF
706 : CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
707 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
708 12 : nelectron_total=nelectron_total)
709 : ELSE
710 16 : ec_env%x_data => qs_env%x_data
711 : END IF
712 : END IF
713 :
714 : ! Print information of the EC section
715 300 : CALL ec_write_input(ec_env)
716 :
717 : END IF
718 :
719 9032 : IF (dft_control%qs_control%do_almo_scf) THEN
720 72 : CALL almo_scf_env_create(qs_env)
721 : END IF
722 :
723 : ! see if we have atomic relativistic corrections
724 9032 : CALL get_qs_env(qs_env, rel_control=rel_control)
725 9032 : IF (rel_control%rel_method /= rel_none) THEN
726 18 : IF (rel_control%rel_transformation == rel_trans_atom) THEN
727 18 : nkind = SIZE(atomic_kind_set)
728 46 : DO ikind = 1, nkind
729 28 : NULLIFY (rtmat)
730 28 : CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
731 46 : IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
732 : END DO
733 : END IF
734 : END IF
735 :
736 9032 : END SUBROUTINE qs_init
737 :
738 : ! **************************************************************************************************
739 : !> \brief Restrict atomic k-point symmetry for methods not supporting it yet
740 : !> \param kpoints ...
741 : !> \param method_id ...
742 : !> \param do_hfx ...
743 : !> \param do_exx ...
744 : !> \param do_gw ...
745 : !> \param do_tddfpt ...
746 : !> \param do_active_space ...
747 : !> \param do_linear_response ...
748 : !> \param do_debug_fdiff ...
749 : !> \param do_mp2 ...
750 : !> \param do_rpa ...
751 : !> \param do_bse ...
752 : !> \param do_wfc_low_scaling ...
753 : !> \param do_wfc_low_scaling_kpoints ...
754 : !> \param do_xtb_tblite ...
755 : !> \param do_admm ...
756 : !> \param do_dftb_scc_high_l ...
757 : !> \param restricted ...
758 : ! **************************************************************************************************
759 18060 : SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
760 : do_tddfpt, do_active_space, do_linear_response, &
761 : do_debug_fdiff, &
762 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
763 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
764 : do_admm, do_dftb_scc_high_l, restricted)
765 : TYPE(kpoint_type), POINTER :: kpoints
766 : INTEGER, INTENT(IN) :: method_id
767 : LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
768 : do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
769 : do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
770 : LOGICAL, INTENT(OUT), OPTIONAL :: restricted
771 :
772 : CHARACTER(LEN=default_string_length) :: kp_scheme, reason
773 : LOGICAL :: full_grid, inversion_symmetry_only, &
774 : kpoint_symmetry
775 :
776 18060 : IF (PRESENT(restricted)) restricted = .FALSE.
777 :
778 : reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
779 18060 : do_mp2, do_bse, do_xtb_tblite)
780 18060 : IF (LEN_TRIM(reason) > 0) THEN
781 3684 : CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
782 3684 : IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE") THEN
783 0 : IF (TRIM(reason) == "GW") THEN
784 : CALL cp_abort(__LOCATION__, &
785 : "DFT%KPOINTS are not supported with GW; use "// &
786 : "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
787 0 : "for GW k-point sampling.")
788 : ELSE
789 : CALL cp_abort(__LOCATION__, &
790 : "DFT%KPOINTS are not supported with "//TRIM(reason)// &
791 0 : "; remove DFT%KPOINTS for these calculations.")
792 : END IF
793 : END IF
794 : END IF
795 18060 : IF (do_active_space) THEN
796 164 : CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
797 164 : IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE" .AND. &
798 : TRIM(kp_scheme) /= "GAMMA") THEN
799 : CALL cp_abort(__LOCATION__, &
800 : "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
801 0 : "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
802 : END IF
803 : END IF
804 :
805 : CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
806 18060 : inversion_symmetry_only=inversion_symmetry_only)
807 18774 : IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
808 :
809 : reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
810 : do_tddfpt, do_active_space, do_linear_response, &
811 : do_debug_fdiff, &
812 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
813 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
814 728 : do_admm, do_dftb_scc_high_l)
815 728 : IF (LEN_TRIM(reason) == 0) RETURN
816 :
817 : CALL cp_warn(__LOCATION__, &
818 : "Atomic k-point symmetry is currently not implemented for "//TRIM(reason)// &
819 14 : "; restricting to inversion/time-reversal symmetry.")
820 14 : CALL set_kpoint_info(kpoints, inversion_symmetry_only=.TRUE.)
821 14 : IF (PRESENT(restricted)) restricted = .TRUE.
822 :
823 : END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
824 :
825 : ! **************************************************************************************************
826 : !> \brief Return the reason why k-points are not enabled for a method
827 : !> \param method_id ...
828 : !> \param do_gw ...
829 : !> \param do_tddfpt ...
830 : !> \param do_linear_response ...
831 : !> \param do_mp2 ...
832 : !> \param do_bse ...
833 : !> \param do_xtb_tblite ...
834 : !> \return reason
835 : ! **************************************************************************************************
836 18060 : FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
837 : do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
838 : INTEGER, INTENT(IN) :: method_id
839 : LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
840 : do_mp2, do_bse, do_xtb_tblite
841 : CHARACTER(LEN=default_string_length) :: reason
842 :
843 : reason = ""
844 : MARK_USED(do_gw)
845 : MARK_USED(do_mp2)
846 : MARK_USED(do_xtb_tblite)
847 :
848 18060 : IF (do_bse) THEN
849 84 : reason = "BSE"
850 84 : RETURN
851 : END IF
852 17976 : IF (do_tddfpt) THEN
853 1220 : reason = "TDDFPT/TDDFT"
854 1220 : RETURN
855 : END IF
856 16756 : IF (do_linear_response) THEN
857 376 : reason = "LINEAR_RESPONSE/DFPT"
858 376 : RETURN
859 : END IF
860 16384 : SELECT CASE (method_id)
861 : CASE (do_method_rigpw)
862 4 : reason = "RIGPW"
863 : CASE (do_method_ofgpw)
864 0 : reason = "OFGPW"
865 : CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
866 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
867 2000 : reason = "semiempirical methods"
868 : CASE DEFAULT
869 16380 : reason = ""
870 : END SELECT
871 :
872 : END FUNCTION unsupported_kpoint_method_reason
873 :
874 : ! **************************************************************************************************
875 : !> \brief Return the reason why atomic k-point symmetry is not enabled
876 : !> \param method_id ...
877 : !> \param do_hfx ...
878 : !> \param do_exx ...
879 : !> \param do_gw ...
880 : !> \param do_tddfpt ...
881 : !> \param do_active_space ...
882 : !> \param do_linear_response ...
883 : !> \param do_debug_fdiff ...
884 : !> \param do_mp2 ...
885 : !> \param do_rpa ...
886 : !> \param do_bse ...
887 : !> \param do_wfc_low_scaling ...
888 : !> \param do_wfc_low_scaling_kpoints ...
889 : !> \param do_xtb_tblite ...
890 : !> \param do_admm ...
891 : !> \param do_dftb_scc_high_l ...
892 : !> \return reason
893 : ! **************************************************************************************************
894 728 : FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
895 : do_active_space, do_linear_response, do_debug_fdiff, &
896 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
897 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
898 : do_admm, do_dftb_scc_high_l) RESULT(reason)
899 : INTEGER, INTENT(IN) :: method_id
900 : LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
901 : do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
902 : do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
903 : CHARACTER(LEN=default_string_length) :: reason
904 :
905 728 : reason = ""
906 : MARK_USED(do_debug_fdiff)
907 : MARK_USED(do_xtb_tblite)
908 :
909 800 : SELECT CASE (method_id)
910 : CASE (do_method_dftb)
911 72 : IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
912 : CASE (do_method_lrigpw)
913 2 : reason = "LRIGPW"
914 : CASE (do_method_rigpw)
915 0 : reason = "RIGPW"
916 : CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
917 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
918 0 : reason = "semiempirical methods"
919 : CASE DEFAULT
920 728 : reason = ""
921 : END SELECT
922 :
923 728 : IF (LEN_TRIM(reason) > 0) RETURN
924 722 : IF ((do_hfx .OR. do_exx) .AND. do_admm) THEN
925 2 : reason = "HFX/HF with ADMM"
926 720 : ELSE IF (do_bse) THEN
927 0 : reason = "BSE"
928 720 : ELSE IF (do_gw) THEN
929 4 : reason = "GW"
930 716 : ELSE IF (do_tddfpt) THEN
931 0 : reason = "TDDFPT/TDDFT"
932 716 : ELSE IF (do_active_space) THEN
933 0 : reason = "ACTIVE_SPACE"
934 716 : ELSE IF (do_linear_response) THEN
935 0 : reason = "LINEAR_RESPONSE/DFPT"
936 716 : ELSE IF (do_mp2) THEN
937 0 : reason = "MP2"
938 716 : ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
939 2 : reason = "LOW_SCALING RPA"
940 714 : ELSE IF (do_wfc_low_scaling) THEN
941 0 : reason = "LOW_SCALING WF_CORRELATION"
942 714 : ELSE IF (do_rpa) THEN
943 0 : reason = "RPA"
944 : END IF
945 :
946 : END FUNCTION unsupported_atomic_kpoint_symmetry_reason
947 :
948 : ! **************************************************************************************************
949 : !> \brief Return whether the DFTB kind set contains d orbitals
950 : !> \param qs_kind_set ...
951 : !> \return has_high_l
952 : ! **************************************************************************************************
953 224 : FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
954 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
955 : LOGICAL :: has_high_l
956 :
957 : INTEGER :: ikind, lmax
958 : LOGICAL :: any_defined, defined
959 : TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
960 :
961 224 : has_high_l = .TRUE.
962 224 : IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
963 :
964 224 : any_defined = .FALSE.
965 704 : DO ikind = 1, SIZE(qs_kind_set)
966 484 : NULLIFY (dftb_parameter)
967 484 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
968 484 : IF (.NOT. ASSOCIATED(dftb_parameter)) CYCLE
969 : defined = .FALSE.
970 : lmax = -1
971 484 : CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
972 484 : IF (.NOT. defined) CYCLE
973 484 : any_defined = .TRUE.
974 1188 : IF (lmax > 1) RETURN
975 : END DO
976 :
977 220 : IF (any_defined) has_high_l = .FALSE.
978 :
979 : END FUNCTION dftb_kind_set_has_high_l
980 :
981 : ! **************************************************************************************************
982 : !> \brief Initialize the qs environment (subsys)
983 : !> \param qs_env ...
984 : !> \param para_env ...
985 : !> \param subsys ...
986 : !> \param cell ...
987 : !> \param cell_ref ...
988 : !> \param use_ref_cell ...
989 : !> \param subsys_section ...
990 : !> \param silent ...
991 : !> \param multip ...
992 : !> \param charge ...
993 : !> \author Creation (22.05.2000,MK)
994 : ! **************************************************************************************************
995 9032 : SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
996 : silent, multip, charge)
997 :
998 : TYPE(qs_environment_type), POINTER :: qs_env
999 : TYPE(mp_para_env_type), POINTER :: para_env
1000 : TYPE(qs_subsys_type), POINTER :: subsys
1001 : TYPE(cell_type), POINTER :: cell, cell_ref
1002 : LOGICAL, INTENT(in) :: use_ref_cell
1003 : TYPE(section_vals_type), POINTER :: subsys_section
1004 : LOGICAL, INTENT(in), OPTIONAL :: silent
1005 : INTEGER, INTENT(IN), OPTIONAL :: multip, charge
1006 :
1007 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys'
1008 :
1009 : CHARACTER(len=2) :: element_symbol
1010 : INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
1011 : maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, &
1012 : n_mo_auto, n_mo_target, natom, nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, &
1013 : nlumo_required, output_unit, sort_basis, tnadd_method
1014 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
1015 : INTEGER, DIMENSION(5) :: ngaussflex, occ
1016 9032 : INTEGER, DIMENSION(:), POINTER :: mo_index_range
1017 : LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
1018 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
1019 : has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
1020 : REAL(KIND=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
1021 : rc, rcut, total_zeff_corr, &
1022 : verlet_skin, zeff_correction
1023 9032 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1024 : TYPE(cp_logger_type), POINTER :: logger
1025 : TYPE(dft_control_type), POINTER :: dft_control
1026 : TYPE(dftb_control_type), POINTER :: dftb_control
1027 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1028 : TYPE(ewald_environment_type), POINTER :: ewald_env
1029 : TYPE(ewald_pw_type), POINTER :: ewald_pw
1030 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1031 : TYPE(gapw_control_type), POINTER :: gapw_control
1032 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1033 : rhoin_basis, ri_aux_basis_set, &
1034 : ri_hfx_basis, ri_xas_basis, &
1035 : tmp_basis_set
1036 : TYPE(harris_type), POINTER :: harris_env
1037 : TYPE(local_rho_type), POINTER :: local_rho_set
1038 : TYPE(lri_environment_type), POINTER :: lri_env
1039 9032 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1040 9032 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1041 9032 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1042 : TYPE(mp2_type), POINTER :: mp2_env
1043 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1044 9032 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1045 : TYPE(pw_env_type), POINTER :: pw_env
1046 : TYPE(qs_control_type), POINTER :: qs_control
1047 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1048 9032 : POINTER :: dftb_potential
1049 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
1050 : TYPE(qs_energy_type), POINTER :: energy
1051 9032 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1052 : TYPE(qs_gcp_type), POINTER :: gcp_env
1053 9032 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1054 : TYPE(qs_kind_type), POINTER :: qs_kind
1055 : TYPE(qs_ks_env_type), POINTER :: ks_env
1056 : TYPE(qs_wf_history_type), POINTER :: wf_history
1057 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1058 9032 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1059 : TYPE(scf_control_type), POINTER :: scf_control
1060 : TYPE(se_taper_type), POINTER :: se_taper
1061 : TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1062 : ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1063 : pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1064 : xc_section
1065 : TYPE(semi_empirical_control_type), POINTER :: se_control
1066 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1067 : TYPE(xtb_control_type), POINTER :: xtb_control
1068 :
1069 9032 : CALL timeset(routineN, handle)
1070 9032 : NULLIFY (logger)
1071 9032 : logger => cp_get_default_logger()
1072 9032 : output_unit = cp_logger_get_default_io_unit(logger)
1073 :
1074 9032 : be_silent = .FALSE.
1075 9032 : IF (PRESENT(silent)) be_silent = silent
1076 :
1077 9032 : CALL cite_reference(cp2kqs2020)
1078 :
1079 : ! Initialise the Quickstep environment
1080 9032 : NULLIFY (mos, se_taper)
1081 9032 : NULLIFY (dft_control)
1082 9032 : NULLIFY (energy)
1083 9032 : NULLIFY (force)
1084 9032 : NULLIFY (local_molecules)
1085 9032 : NULLIFY (local_particles)
1086 9032 : NULLIFY (scf_control)
1087 9032 : NULLIFY (dft_section)
1088 9032 : NULLIFY (et_coupling_section)
1089 9032 : NULLIFY (ks_env)
1090 9032 : NULLIFY (mos_last_converged)
1091 9032 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1092 9032 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
1093 9032 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1094 : ! reimplemented TDDFPT
1095 9032 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1096 9032 : rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1097 :
1098 : CALL qs_subsys_get(subsys, particle_set=particle_set, &
1099 : qs_kind_set=qs_kind_set, &
1100 : atomic_kind_set=atomic_kind_set, &
1101 : molecule_set=molecule_set, &
1102 9032 : molecule_kind_set=molecule_kind_set)
1103 :
1104 : ! Read the input section with the DFT control parameters
1105 9032 : CALL read_dft_control(dft_control, dft_section, cell)
1106 :
1107 : ! Set periodicity flag
1108 36128 : dft_control%qs_control%periodicity = SUM(cell%perd)
1109 :
1110 : ! Read the input section with the Quickstep control parameters
1111 9032 : CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1112 :
1113 : ! Print the Quickstep program banner (copyright and version number)
1114 9032 : IF (.NOT. be_silent) THEN
1115 9014 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1116 9014 : CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1117 6492 : SELECT CASE (method_id)
1118 : CASE DEFAULT
1119 6492 : CALL qs_header(iw)
1120 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1121 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1122 1000 : CALL se_header(iw)
1123 : CASE (do_method_dftb)
1124 298 : CALL dftb_header(iw)
1125 : CASE (do_method_xtb)
1126 9014 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1127 188 : CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1128 : ELSE
1129 1036 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
1130 1036 : CALL xtb_header(iw, gfn_type)
1131 : END IF
1132 : END SELECT
1133 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
1134 9014 : "PRINT%PROGRAM_BANNER")
1135 : END IF
1136 :
1137 9032 : IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1138 0 : CPABORT("SCCS is not yet implemented with GAPW")
1139 : END IF
1140 9032 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1141 9032 : IF (do_kpoints) THEN
1142 : IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1143 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1144 : dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1145 654 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1146 : .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1147 : CALL cp_warn(__LOCATION__, &
1148 : "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1149 : "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1150 0 : "explicitly to override this conservative fallback.")
1151 0 : dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1152 : END IF
1153 : ! reset some of the settings for wfn extrapolation for kpoints
1154 654 : SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1155 : CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1156 : CALL cp_warn(__LOCATION__, "Linear WFN-based extrapolation methods are not "// &
1157 0 : "implemented for k-points. Switching to USE_PREV_WF.")
1158 654 : dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1159 : END SELECT
1160 : END IF
1161 :
1162 : ! Check if any kind of electron transfer calculation has to be performed
1163 9032 : CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1164 9032 : dft_control%qs_control%et_coupling_calc = .FALSE.
1165 9032 : IF (my_ival == do_et_ddapc) THEN
1166 0 : et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1167 0 : dft_control%qs_control%et_coupling_calc = .TRUE.
1168 0 : dft_control%qs_control%ddapc_restraint = .TRUE.
1169 0 : CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1170 : END IF
1171 :
1172 9032 : CALL read_mgrid_section(dft_control%qs_control, dft_section)
1173 :
1174 : ! Reimplemented TDDFPT
1175 9032 : CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1176 :
1177 : ! RIXS
1178 9032 : CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1179 9032 : IF (qs_env%do_rixs) THEN
1180 16 : CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1181 : END IF
1182 :
1183 : ! Create relativistic control section
1184 : BLOCK
1185 : TYPE(rel_control_type), POINTER :: rel_control
1186 9032 : ALLOCATE (rel_control)
1187 9032 : CALL rel_c_create(rel_control)
1188 9032 : CALL rel_c_read_parameters(rel_control, dft_section)
1189 9032 : CALL set_qs_env(qs_env, rel_control=rel_control)
1190 : END BLOCK
1191 :
1192 : ! Read DFTB parameter files
1193 9032 : IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1194 298 : NULLIFY (ewald_env, ewald_pw, dftb_potential)
1195 298 : dftb_control => dft_control%qs_control%dftb_control
1196 : CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1197 298 : subsys_section=subsys_section, para_env=para_env)
1198 298 : CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1199 : ! check for Ewald
1200 298 : IF (dftb_control%do_ewald) THEN
1201 2432 : ALLOCATE (ewald_env)
1202 152 : CALL ewald_env_create(ewald_env, para_env)
1203 152 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1204 152 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1205 152 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1206 152 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1207 152 : CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1208 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1209 152 : cell_periodic=cell%perd)
1210 152 : ALLOCATE (ewald_pw)
1211 152 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1212 152 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1213 : END IF
1214 8734 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1215 : ! Read xTB parameter file
1216 1228 : xtb_control => dft_control%qs_control%xtb_control
1217 1228 : CALL get_qs_env(qs_env, nkind=nkind)
1218 1228 : IF (xtb_control%do_tblite) THEN
1219 : ! put geometry to tblite
1220 188 : CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1221 : ! select tblite method
1222 : CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1223 188 : xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1224 : !set up wave function
1225 188 : CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1226 : !get basis set
1227 512 : DO ikind = 1, nkind
1228 324 : qs_kind => qs_kind_set(ikind)
1229 : ! Setup proper xTB parameters
1230 324 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1231 324 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1232 : ! Set default parameters
1233 324 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1234 :
1235 324 : NULLIFY (tmp_basis_set)
1236 324 : CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1237 324 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1238 324 : CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1239 :
1240 : !setting the potential for the computation
1241 324 : zeff_correction = 0.0_dp
1242 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
1243 2132 : zeff=REAL(SUM(occ), dp), zeff_correction=zeff_correction)
1244 : END DO
1245 : ELSE
1246 1040 : NULLIFY (ewald_env, ewald_pw)
1247 3336 : DO ikind = 1, nkind
1248 2296 : qs_kind => qs_kind_set(ikind)
1249 : ! Setup proper xTB parameters
1250 2296 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1251 2296 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1252 : ! Set default parameters
1253 2296 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
1254 2296 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1255 : CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1256 : xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1257 2296 : para_env)
1258 2296 : IF (xtb_control%do_spinpol) THEN
1259 : CALL xtb_spinpol_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1260 : xtb_control%parameter_file_path, xtb_control%spinpol_param_file_name, &
1261 58 : para_env)
1262 58 : CALL xtb_spinpol_ext(qs_kind%xtb_parameter, gfn_type, xtb_control)
1263 : END IF
1264 : ! set dependent parameters
1265 2296 : CALL xtb_parameters_set(qs_kind%xtb_parameter)
1266 : ! Generate basis set
1267 2296 : NULLIFY (tmp_basis_set)
1268 2296 : IF (qs_kind%xtb_parameter%z == 1) THEN
1269 : ! special case hydrogen
1270 522 : ngauss = xtb_control%h_sto_ng
1271 : ELSE
1272 1774 : ngauss = xtb_control%sto_ng
1273 : END IF
1274 2296 : IF (qs_kind%xtb_parameter%defined) THEN
1275 2294 : IF (xtb_control%sto_flex) THEN
1276 8 : CALL get_xtb_atom_param(qs_kind%xtb_parameter, ngauss=ngaussflex)
1277 8 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss, ngaussflex)
1278 : ELSE
1279 2286 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1280 : END IF
1281 2294 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1282 : ELSE
1283 2 : CALL set_qs_kind(qs_kind, ghost=.TRUE.)
1284 2 : IF (ASSOCIATED(qs_kind%all_potential)) THEN
1285 2 : DEALLOCATE (qs_kind%all_potential%elec_conf)
1286 2 : DEALLOCATE (qs_kind%all_potential)
1287 : END IF
1288 : END IF
1289 : ! potential
1290 2296 : IF (qs_kind%xtb_parameter%defined) THEN
1291 2294 : zeff_correction = 0.0_dp
1292 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
1293 2294 : zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1294 2294 : CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1295 2294 : ccore = qs_kind%xtb_parameter%zeff*SQRT((alpha/pi)**3)
1296 2294 : CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1297 2294 : qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1298 : END IF
1299 3336 : CALL write_xtb_atom_param(qs_kind%xtb_parameter, gfn_type, subsys_section)
1300 : END DO
1301 : !
1302 : ! set repulsive potential range
1303 : !
1304 4160 : ALLOCATE (xtb_control%rcpair(nkind, nkind))
1305 1040 : CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1306 : ! check for Ewald
1307 1040 : IF (xtb_control%do_ewald) THEN
1308 3680 : ALLOCATE (ewald_env)
1309 230 : CALL ewald_env_create(ewald_env, para_env)
1310 230 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1311 230 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1312 230 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1313 230 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1314 230 : IF (gfn_type == 0) THEN
1315 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1316 48 : silent=silent, pset="EEQ", cell_periodic=cell%perd)
1317 : ELSE
1318 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1319 182 : silent=silent, cell_periodic=cell%perd)
1320 : END IF
1321 230 : ALLOCATE (ewald_pw)
1322 230 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1323 230 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1324 : END IF
1325 : END IF
1326 : END IF
1327 : ! lri or ri env initialization
1328 9032 : lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1329 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1330 9032 : dft_control%qs_control%lri_optbas .OR. &
1331 : dft_control%qs_control%method_id == do_method_rigpw) THEN
1332 50 : CALL lri_env_init(lri_env, lri_section)
1333 50 : CALL set_qs_env(qs_env, lri_env=lri_env)
1334 : END IF
1335 :
1336 : ! Check basis and fill in missing parts
1337 9032 : CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1338 :
1339 : ! Check that no all-electron potential is present if GPW or GAPW_XC
1340 9032 : CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1341 : IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1342 9032 : (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1343 : (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1344 5188 : IF (all_potential_present) THEN
1345 0 : CPABORT("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1346 : END IF
1347 : END IF
1348 :
1349 : ! Check that no cneo potential is present if not GAPW
1350 9032 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1351 9032 : IF (cneo_potential_present .AND. &
1352 : dft_control%qs_control%method_id /= do_method_gapw) THEN
1353 0 : CPABORT("CNEO calculations require GAPW method")
1354 : END IF
1355 :
1356 : ! DFT+U
1357 9032 : CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1358 :
1359 : ! Minimum tracking linear response U and J
1360 9032 : CALL get_qs_kind_set(qs_kind_set, do_mtlr_present=dft_control%mtlr_u_j)
1361 :
1362 9032 : IF (dft_control%do_admm) THEN
1363 : ! Check if ADMM basis is available
1364 524 : CALL get_qs_env(qs_env, nkind=nkind)
1365 1494 : DO ikind = 1, nkind
1366 970 : NULLIFY (aux_fit_basis)
1367 970 : qs_kind => qs_kind_set(ikind)
1368 970 : CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1369 1494 : IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1370 : ! AUX_FIT basis set is not available
1371 0 : CPABORT("AUX_FIT basis set is not defined. ")
1372 : END IF
1373 : END DO
1374 : END IF
1375 :
1376 9032 : lribas = .FALSE.
1377 9032 : e1terms = .FALSE.
1378 9032 : IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1379 42 : lribas = .TRUE.
1380 42 : CALL get_qs_env(qs_env, lri_env=lri_env)
1381 42 : e1terms = lri_env%exact_1c_terms
1382 : END IF
1383 9032 : IF (dft_control%qs_control%do_kg) THEN
1384 82 : CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1385 82 : IF (tnadd_method == kg_tnadd_embed_ri) lribas = .TRUE.
1386 : END IF
1387 9026 : IF (lribas) THEN
1388 : ! Check if LRI_AUX basis is available, auto-generate if needed
1389 48 : CALL get_qs_env(qs_env, nkind=nkind)
1390 138 : DO ikind = 1, nkind
1391 90 : NULLIFY (lri_aux_basis)
1392 90 : qs_kind => qs_kind_set(ikind)
1393 90 : CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1394 138 : IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1395 : ! LRI_AUX basis set is not yet loaded
1396 : CALL cp_warn(__LOCATION__, "Automatic Generation of LRI_AUX basis. "// &
1397 28 : "This is experimental code.")
1398 : ! Generate a default basis
1399 28 : CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1400 28 : CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1401 : END IF
1402 : END DO
1403 : END IF
1404 :
1405 9032 : CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1406 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1407 9032 : l_val=do_rpa_ri_exx)
1408 9032 : IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1409 114 : CALL get_qs_env(qs_env, nkind=nkind)
1410 114 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1411 306 : DO ikind = 1, nkind
1412 192 : NULLIFY (ri_hfx_basis)
1413 192 : qs_kind => qs_kind_set(ikind)
1414 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1415 192 : basis_type="RI_HFX")
1416 9224 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1417 186 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1418 186 : IF (dft_control%do_admm) THEN
1419 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1420 62 : basis_type="AUX_FIT", basis_sort=sort_basis)
1421 : ELSE
1422 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1423 124 : basis_sort=sort_basis)
1424 : END IF
1425 186 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1426 : END IF
1427 : END DO
1428 : END IF
1429 :
1430 9032 : IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1431 : ! Check if RI_HXC basis is available, auto-generate if needed
1432 2 : CALL get_qs_env(qs_env, nkind=nkind)
1433 4 : DO ikind = 1, nkind
1434 2 : NULLIFY (ri_hfx_basis)
1435 2 : qs_kind => qs_kind_set(ikind)
1436 2 : CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1437 4 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1438 : ! Generate a default basis
1439 2 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1440 2 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1441 : END IF
1442 : END DO
1443 : END IF
1444 :
1445 : ! Harris method
1446 9032 : NULLIFY (harris_env)
1447 : CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1448 9032 : l_val=qs_env%harris_method)
1449 9032 : harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1450 9032 : CALL harris_env_create(qs_env, harris_env, harris_section)
1451 9032 : CALL set_qs_env(qs_env, harris_env=harris_env)
1452 : !
1453 9032 : IF (qs_env%harris_method .AND. qs_env%harris_env%density_source == hden_atomic) THEN
1454 8 : CALL get_qs_env(qs_env, nkind=nkind)
1455 : ! Check if RI_HXC basis is available, auto-generate if needed
1456 30 : DO ikind = 1, nkind
1457 22 : NULLIFY (tmp_basis_set)
1458 22 : qs_kind => qs_kind_set(ikind)
1459 22 : CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1460 30 : IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1461 : ! Generate a default basis
1462 22 : CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1463 22 : CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1464 22 : CALL deallocate_gto_basis_set(tmp_basis_set)
1465 22 : CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1466 : END IF
1467 : END DO
1468 : END IF
1469 :
1470 9032 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1471 9032 : CALL section_vals_get(mp2_section, explicit=mp2_present)
1472 9032 : IF (mp2_present) THEN
1473 :
1474 : ! basis should be sorted for imaginary time RPA/GW
1475 494 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1477 494 : l_val=do_wfc_im_time)
1478 :
1479 494 : IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1480 : CALL cp_warn(__LOCATION__, &
1481 10 : "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1482 : END IF
1483 :
1484 : ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1485 494 : CALL mp2_env_create(qs_env%mp2_env)
1486 494 : CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1487 494 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1488 494 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1489 494 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1490 494 : IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1491 1326 : DO ikind = 1, nkind
1492 870 : NULLIFY (ri_aux_basis_set)
1493 870 : qs_kind => qs_kind_set(ikind)
1494 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1495 870 : basis_type="RI_AUX")
1496 1364 : IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1497 : ! RI_AUX basis set is not yet loaded
1498 : ! Generate a default basis
1499 8 : CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1500 8 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1501 : ! Add a flag, which allows to check if the basis was generated
1502 : ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1503 8 : qs_env%mp2_env%ri_aux_auto_generated = .TRUE.
1504 : END IF
1505 : END DO
1506 : END IF
1507 :
1508 : END IF
1509 :
1510 9032 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1511 : ! Check if RI_XAS basis is given, auto-generate if not
1512 68 : CALL get_qs_env(qs_env, nkind=nkind)
1513 178 : DO ikind = 1, nkind
1514 110 : NULLIFY (ri_xas_basis)
1515 110 : qs_kind => qs_kind_set(ikind)
1516 110 : CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
1517 9142 : IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1518 : ! Generate a default basis
1519 106 : CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1520 106 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1521 : END IF
1522 : END DO
1523 : END IF
1524 :
1525 : ! Initialize the spherical harmonics and the orbital transformation matrices
1526 9032 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1527 :
1528 : ! CNEO nuclear basis contributes to GAPW rho0
1529 9032 : IF (cneo_potential_present) THEN
1530 8 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1531 8 : maxlgto = MAX(maxlgto, maxlgto_nuc)
1532 : END IF
1533 9032 : lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1534 9032 : IF (lmax_sphere < 0) THEN
1535 8874 : lmax_sphere = 2*maxlgto
1536 8874 : dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1537 : END IF
1538 9032 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1539 48 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1540 : !take maxlgto from lri basis if larger (usually)
1541 48 : maxlgto = MAX(maxlgto, maxlgto_lri)
1542 8984 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1543 2 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1544 2 : maxlgto = MAX(maxlgto, maxlgto_lri)
1545 : END IF
1546 9032 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1547 : !done as a precaution
1548 68 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1549 68 : maxlgto = MAX(maxlgto, maxlgto_lri)
1550 : END IF
1551 9032 : maxl = MAX(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1552 :
1553 9032 : CALL init_orbital_pointers(maxl)
1554 :
1555 9032 : CALL init_spherical_harmonics(maxl, 0)
1556 :
1557 : ! Initialise the qs_kind_set
1558 9032 : CALL init_qs_kind_set(qs_kind_set)
1559 :
1560 : ! Initialise GAPW soft basis and projectors
1561 9032 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1562 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1563 1458 : qs_control => dft_control%qs_control
1564 1458 : CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1565 : END IF
1566 :
1567 : ! Initialise CNEO nuclear soft basis
1568 9032 : IF (cneo_potential_present) THEN
1569 8 : CALL init_cneo_basis_set(qs_kind_set, qs_control)
1570 : END IF
1571 :
1572 : ! Initialize the pretabulation for the calculation of the
1573 : ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1574 9032 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1575 9032 : maxl = MAX(3*maxlgto + 1, 0)
1576 9032 : CALL init_md_ftable(maxl)
1577 :
1578 : ! Initialize the atomic interaction radii
1579 9032 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1580 : !
1581 9032 : IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1582 1228 : IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1583 : ! cutoff radius
1584 1040 : CALL get_qs_env(qs_env, nkind=nkind)
1585 3336 : DO ikind = 1, nkind
1586 2296 : qs_kind => qs_kind_set(ikind)
1587 3336 : IF (qs_kind%xtb_parameter%defined) THEN
1588 2294 : CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1589 2294 : rcut = xtb_control%coulomb_sr_cut
1590 2294 : fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1591 2294 : fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1592 2294 : rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
1593 2294 : qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
1594 : ELSE
1595 2 : qs_kind%xtb_parameter%rcut = 0.0_dp
1596 : END IF
1597 : END DO
1598 : END IF
1599 : END IF
1600 :
1601 9032 : IF (.NOT. be_silent) THEN
1602 9014 : CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1603 9014 : CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1604 9014 : CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1605 9014 : CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1606 9014 : CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1607 9014 : CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1608 9014 : CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1609 9014 : CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1610 : END IF
1611 :
1612 : ! Distribute molecules and atoms using the new data structures
1613 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1614 : particle_set=particle_set, &
1615 : local_particles=local_particles, &
1616 : molecule_kind_set=molecule_kind_set, &
1617 : molecule_set=molecule_set, &
1618 : local_molecules=local_molecules, &
1619 9032 : force_env_section=qs_env%input)
1620 :
1621 : ! SCF parameters
1622 279992 : ALLOCATE (scf_control)
1623 : ! set (non)-self consistency
1624 9032 : IF (dft_control%qs_control%dftb) THEN
1625 298 : scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1626 : END IF
1627 9032 : IF (dft_control%qs_control%xtb) THEN
1628 1228 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1629 188 : scf_control%non_selfconsistent = .FALSE.
1630 : ELSE
1631 1040 : scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1632 : END IF
1633 : END IF
1634 9032 : IF (qs_env%harris_method) THEN
1635 28 : scf_control%non_selfconsistent = .TRUE.
1636 : END IF
1637 9032 : CALL scf_c_create(scf_control)
1638 9032 : CALL scf_c_read_parameters(scf_control, dft_section)
1639 9032 : IF (scf_control%gce%do_gce) THEN
1640 8 : IF (.NOT. ALL(cell%perd == 1)) THEN
1641 0 : CPABORT("Grand canonical SCF is only implemented for 3D periodic calculations.")
1642 : END IF
1643 2 : IF (.NOT. scf_control%smear%do_smear) THEN
1644 0 : CPABORT("Grand canonical SCF requires smearing.")
1645 : END IF
1646 2 : IF (scf_control%smear%method /= smear_fermi_dirac) THEN
1647 0 : CPABORT("Grand canonical SCF is only implemented for Fermi-Dirac way of smearing.")
1648 : END IF
1649 2 : IF (scf_control%use_ot .OR. .NOT. scf_control%use_diag .OR. &
1650 : scf_control%diagonalization%method == diag_ot) THEN
1651 : CALL cp_abort(__LOCATION__, &
1652 : "Grand canonical SCF requires standard diagonalization. "// &
1653 0 : "It is not implemented with OT.")
1654 : END IF
1655 : END IF
1656 9032 : IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1657 8898 : SELECT CASE (dft_control%qs_control%method_id)
1658 : CASE (do_method_dftb)
1659 254 : IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1660 2 : scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1661 : END IF
1662 : CASE (do_method_xtb)
1663 8644 : IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1664 26 : scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1665 : END IF
1666 : END SELECT
1667 : END IF
1668 :
1669 : ! Allocate the data structure for Quickstep energies
1670 9032 : CALL allocate_qs_energy(energy)
1671 :
1672 : ! Check for orthogonal basis
1673 9032 : has_unit_metric = .FALSE.
1674 9032 : IF (dft_control%qs_control%semi_empirical) THEN
1675 1000 : IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
1676 : END IF
1677 9032 : IF (dft_control%qs_control%dftb) THEN
1678 298 : IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
1679 : END IF
1680 9032 : CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1681 :
1682 : ! MTLR mandates the use of use_guess extrapolation
1683 9032 : IF (dft_control%mtlr_u_j) THEN
1684 : dft_control%qs_control%wf_interpolation_method_nr = &
1685 4 : wfi_use_guess_method_nr
1686 : END IF
1687 :
1688 : ! Activate the interpolation
1689 : CALL wfi_create(wf_history, &
1690 : interpolation_method_nr= &
1691 : dft_control%qs_control%wf_interpolation_method_nr, &
1692 : extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1693 9032 : has_unit_metric=has_unit_metric)
1694 :
1695 : ! Set the current Quickstep environment
1696 : CALL set_qs_env(qs_env=qs_env, &
1697 : scf_control=scf_control, &
1698 9032 : wf_history=wf_history)
1699 :
1700 : CALL qs_subsys_set(subsys, &
1701 : cell_ref=cell_ref, &
1702 : use_ref_cell=use_ref_cell, &
1703 : energy=energy, &
1704 9032 : force=force)
1705 :
1706 9032 : CALL get_qs_env(qs_env, ks_env=ks_env)
1707 9032 : CALL set_ks_env(ks_env, dft_control=dft_control)
1708 :
1709 : CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1710 9032 : local_particles=local_particles, cell=cell)
1711 :
1712 9032 : CALL distribution_1d_release(local_particles)
1713 9032 : CALL distribution_1d_release(local_molecules)
1714 9032 : CALL wfi_release(wf_history)
1715 :
1716 : CALL get_qs_env(qs_env=qs_env, &
1717 : atomic_kind_set=atomic_kind_set, &
1718 : dft_control=dft_control, &
1719 9032 : scf_control=scf_control)
1720 :
1721 : ! Decide what conditions need mo_derivs
1722 : ! right now, this only appears to be OT
1723 9032 : IF (dft_control%qs_control%do_ls_scf .OR. &
1724 : dft_control%qs_control%do_almo_scf) THEN
1725 460 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1726 : ELSE
1727 8572 : IF (scf_control%use_ot) THEN
1728 2428 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.TRUE.)
1729 : ELSE
1730 6144 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1731 : END IF
1732 : END IF
1733 :
1734 : ! XXXXXXX this is backwards XXXXXXXX
1735 9032 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1736 174 : IF (.NOT. scf_control%smear%do_smear) THEN
1737 : ! set tblite default smearing
1738 120 : scf_control%smear%do_smear = .TRUE.
1739 120 : scf_control%smear%method = smear_fermi_dirac
1740 120 : scf_control%smear%electronic_temperature = 300._dp/kelvin
1741 120 : scf_control%smear%eps_fermi_dirac = 1.E-6_dp
1742 : END IF
1743 : END IF
1744 9032 : dft_control%smear = scf_control%smear%do_smear
1745 :
1746 : ! Periodic efield needs equal occupation and orbital gradients
1747 9032 : IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1748 7506 : IF (dft_control%apply_period_efield) THEN
1749 30 : CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1750 30 : IF (.NOT. orb_gradient) THEN
1751 : CALL cp_abort(__LOCATION__, "Periodic Efield needs orbital gradient and direct optimization."// &
1752 0 : " Use the OT optimization method.")
1753 : END IF
1754 30 : IF (dft_control%smear) THEN
1755 : CALL cp_abort(__LOCATION__, "Periodic Efield needs equal occupation numbers."// &
1756 0 : " Smearing option is not possible.")
1757 : END IF
1758 : END IF
1759 : END IF
1760 :
1761 : ! Initialize the GAPW local densities and potentials
1762 9032 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1763 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1764 : ! Allocate and initialize the set of atomic densities
1765 1458 : NULLIFY (rho_atom_set)
1766 1458 : gapw_control => dft_control%qs_control%gapw_control
1767 1458 : CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1768 1458 : CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1769 1458 : IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1770 1274 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1771 : ! Allocate and initialize the compensation density rho0
1772 1274 : CALL init_rho0(local_rho_set, qs_env, gapw_control)
1773 : ! Allocate and Initialize the local coulomb term
1774 1274 : CALL init_coulomb_local(qs_env%hartree_local, natom)
1775 : END IF
1776 : ! NLCC
1777 1458 : CALL init_gapw_nlcc(qs_kind_set)
1778 : ! Accurate XC integration
1779 1458 : IF (gapw_control%accurate_xcint) THEN
1780 288 : CPASSERT(.NOT. ASSOCIATED(gapw_control%aw))
1781 288 : CALL get_qs_env(qs_env, nkind=nkind)
1782 864 : ALLOCATE (gapw_control%aw(nkind))
1783 288 : alpha = gapw_control%aweights
1784 816 : DO ikind = 1, nkind
1785 528 : qs_kind => qs_kind_set(ikind)
1786 528 : CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1787 816 : IF (paw_atom) THEN
1788 510 : gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1789 : ELSE
1790 18 : gapw_control%aw(ikind) = 0.0_dp
1791 : END IF
1792 : END DO
1793 : END IF
1794 7574 : ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1795 : ! allocate local ri environment
1796 : ! nothing to do here?
1797 7532 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1798 : ! allocate ri environment
1799 : ! nothing to do here?
1800 7530 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1801 1000 : NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1802 1000 : natom = SIZE(particle_set)
1803 1000 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1804 1000 : se_control => dft_control%qs_control%se_control
1805 :
1806 : ! Make the cutoff radii choice a bit smarter
1807 1000 : CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1808 :
1809 1998 : SELECT CASE (dft_control%qs_control%method_id)
1810 : CASE DEFAULT
1811 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1812 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1813 : ! Neighbor lists have to be MAX(interaction range, orbital range)
1814 : ! set new kind radius
1815 1000 : CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1816 : END SELECT
1817 : ! Initialize to zero the max multipole to treat in the EWALD scheme..
1818 1000 : se_control%max_multipole = do_multipole_none
1819 : ! check for Ewald
1820 1000 : IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1821 512 : ALLOCATE (ewald_env)
1822 32 : CALL ewald_env_create(ewald_env, para_env)
1823 32 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1824 32 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1825 32 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1826 : print_section => section_vals_get_subs_vals(qs_env%input, &
1827 32 : "PRINT%GRID_INFORMATION")
1828 32 : CALL read_ewald_section(ewald_env, ewald_section)
1829 : ! Create ewald grids
1830 32 : ALLOCATE (ewald_pw)
1831 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1832 32 : print_section=print_section)
1833 : ! Initialize ewald grids
1834 32 : CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1835 : ! Setup the nonbond environment (real space part of Ewald)
1836 32 : CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1837 : ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1838 32 : IF (se_control%do_ewald) THEN
1839 30 : CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1840 : END IF
1841 : CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1842 32 : r_val=verlet_skin)
1843 32 : ALLOCATE (se_nonbond_env)
1844 : CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.TRUE., &
1845 : do_electrostatics=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1846 32 : ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.FALSE.)
1847 : ! Create and Setup NDDO multipole environment
1848 32 : CALL nddo_mpole_setup(se_nddo_mpole, natom)
1849 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1850 32 : se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1851 : ! Handle the residual integral part 1/R^3
1852 : CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1853 32 : dft_control%qs_control%method_id)
1854 : END IF
1855 : ! Taper function
1856 : CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1857 : se_control%taper_cou, se_control%range_cou, &
1858 : se_control%taper_exc, se_control%range_exc, &
1859 : se_control%taper_scr, se_control%range_scr, &
1860 1000 : se_control%taper_lrc, se_control%range_lrc)
1861 1000 : CALL set_qs_env(qs_env, se_taper=se_taper)
1862 : ! Store integral environment
1863 1000 : CALL semi_empirical_si_create(se_store_int_env, se_section)
1864 1000 : CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1865 : END IF
1866 :
1867 : ! Initialize possible dispersion parameters
1868 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1869 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1870 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1871 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1872 9032 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1873 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1874 32530 : ALLOCATE (dispersion_env)
1875 6506 : NULLIFY (xc_section)
1876 6506 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1877 6506 : CALL qs_dispersion_env_set(dispersion_env, xc_section)
1878 6506 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1879 232 : NULLIFY (pp_section)
1880 232 : pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1881 232 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1882 6274 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1883 50 : NULLIFY (nl_section)
1884 50 : nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1885 50 : CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1886 : END IF
1887 6506 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1888 2526 : ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1889 1490 : ALLOCATE (dispersion_env)
1890 : ! set general defaults
1891 : dispersion_env%doabc = .FALSE.
1892 : dispersion_env%c9cnst = .FALSE.
1893 : dispersion_env%lrc = .FALSE.
1894 : dispersion_env%srb = .FALSE.
1895 : dispersion_env%verbose = .FALSE.
1896 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1897 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1898 : dispersion_env%d3_exclude_pair)
1899 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1900 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1901 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1902 298 : IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1903 14 : dispersion_env%type = xc_vdw_fun_pairpot
1904 14 : dispersion_env%pp_type = vdw_pairpot_dftd3
1905 14 : dispersion_env%eps_cn = dftb_control%epscn
1906 14 : dispersion_env%s6 = dftb_control%sd3(1)
1907 14 : dispersion_env%sr6 = dftb_control%sd3(2)
1908 14 : dispersion_env%s8 = dftb_control%sd3(3)
1909 14 : dispersion_env%domol = .FALSE.
1910 14 : dispersion_env%kgc8 = 0._dp
1911 14 : dispersion_env%rc_disp = dftb_control%rcdisp
1912 14 : dispersion_env%exp_pre = 0._dp
1913 14 : dispersion_env%scaling = 0._dp
1914 14 : dispersion_env%nd3_exclude_pair = 0
1915 14 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1916 14 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1917 284 : ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1918 2 : dispersion_env%type = xc_vdw_fun_pairpot
1919 2 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1920 2 : dispersion_env%eps_cn = dftb_control%epscn
1921 2 : dispersion_env%s6 = dftb_control%sd3bj(1)
1922 2 : dispersion_env%a1 = dftb_control%sd3bj(2)
1923 2 : dispersion_env%s8 = dftb_control%sd3bj(3)
1924 2 : dispersion_env%a2 = dftb_control%sd3bj(4)
1925 2 : dispersion_env%domol = .FALSE.
1926 2 : dispersion_env%kgc8 = 0._dp
1927 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1928 2 : dispersion_env%exp_pre = 0._dp
1929 2 : dispersion_env%scaling = 0._dp
1930 2 : dispersion_env%nd3_exclude_pair = 0
1931 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1932 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1933 282 : ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1934 2 : dispersion_env%type = xc_vdw_fun_pairpot
1935 2 : dispersion_env%pp_type = vdw_pairpot_dftd2
1936 2 : dispersion_env%exp_pre = dftb_control%exp_pre
1937 2 : dispersion_env%scaling = dftb_control%scaling
1938 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1939 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1940 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1941 : ELSE
1942 280 : dispersion_env%type = xc_vdw_fun_none
1943 : END IF
1944 298 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1945 2228 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1946 1228 : IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1947 5200 : ALLOCATE (dispersion_env)
1948 : ! set general defaults
1949 : dispersion_env%doabc = .FALSE.
1950 : dispersion_env%c9cnst = .FALSE.
1951 : dispersion_env%lrc = .FALSE.
1952 : dispersion_env%srb = .FALSE.
1953 : dispersion_env%verbose = .FALSE.
1954 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1955 : dispersion_env%r0ab, dispersion_env%rcov, &
1956 : dispersion_env%r2r4, dispersion_env%cn, &
1957 : dispersion_env%cnkind, dispersion_env%cnlist, &
1958 : dispersion_env%d3_exclude_pair)
1959 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1960 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1961 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1962 1040 : dispersion_env%type = xc_vdw_fun_pairpot
1963 1040 : dispersion_env%eps_cn = xtb_control%epscn
1964 1040 : dispersion_env%s6 = xtb_control%s6
1965 1040 : dispersion_env%s8 = xtb_control%s8
1966 1040 : dispersion_env%a1 = xtb_control%a1
1967 1040 : dispersion_env%a2 = xtb_control%a2
1968 1040 : dispersion_env%domol = .FALSE.
1969 1040 : dispersion_env%kgc8 = 0._dp
1970 1040 : dispersion_env%rc_disp = xtb_control%rcdisp
1971 1040 : dispersion_env%rc_d4 = xtb_control%rcdisp
1972 1040 : dispersion_env%exp_pre = 0._dp
1973 1040 : dispersion_env%scaling = 0._dp
1974 1040 : dispersion_env%nd3_exclude_pair = 0
1975 1040 : dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1976 : !
1977 1438 : SELECT CASE (xtb_control%vdw_type)
1978 : CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1979 398 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1980 398 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1981 398 : IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1982 : CASE (xtb_vdw_type_d4)
1983 642 : dispersion_env%pp_type = vdw_pairpot_dftd4
1984 642 : dispersion_env%ref_functional = "none"
1985 : ! GFN0 supplies its EEQ charges directly to D4. GFN1 does not, so propagate the
1986 : ! common EEQ solver settings for the D4 charge model used in that case.
1987 642 : dispersion_env%eeq_sparam = xtb_control%eeq_sparam
1988 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1989 642 : dispersion_env, para_env=para_env)
1990 642 : dispersion_env%cnfun = 2
1991 : CASE DEFAULT
1992 1040 : CPABORT("vdw type")
1993 : END SELECT
1994 1040 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1995 : END IF
1996 1000 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1997 5000 : ALLOCATE (dispersion_env)
1998 : ! set general defaults
1999 : dispersion_env%doabc = .FALSE.
2000 : dispersion_env%c9cnst = .FALSE.
2001 : dispersion_env%lrc = .FALSE.
2002 : dispersion_env%srb = .FALSE.
2003 : dispersion_env%verbose = .FALSE.
2004 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
2005 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
2006 : dispersion_env%d3_exclude_pair)
2007 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
2008 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
2009 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
2010 1000 : IF (se_control%dispersion) THEN
2011 6 : dispersion_env%type = xc_vdw_fun_pairpot
2012 6 : dispersion_env%pp_type = vdw_pairpot_dftd3
2013 6 : dispersion_env%eps_cn = se_control%epscn
2014 6 : dispersion_env%s6 = se_control%sd3(1)
2015 6 : dispersion_env%sr6 = se_control%sd3(2)
2016 6 : dispersion_env%s8 = se_control%sd3(3)
2017 6 : dispersion_env%domol = .FALSE.
2018 6 : dispersion_env%kgc8 = 0._dp
2019 6 : dispersion_env%rc_disp = se_control%rcdisp
2020 6 : dispersion_env%exp_pre = 0._dp
2021 6 : dispersion_env%scaling = 0._dp
2022 6 : dispersion_env%nd3_exclude_pair = 0
2023 6 : dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
2024 6 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2025 : ELSE
2026 994 : dispersion_env%type = xc_vdw_fun_none
2027 : END IF
2028 1000 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2029 : END IF
2030 :
2031 : ! Initialize possible geomertical counterpoise correction potential
2032 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2033 : dft_control%qs_control%method_id == do_method_gapw .OR. &
2034 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2035 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2036 9032 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
2037 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
2038 6506 : ALLOCATE (gcp_env)
2039 6506 : NULLIFY (xc_section)
2040 6506 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
2041 6506 : CALL qs_gcp_env_set(gcp_env, xc_section)
2042 6506 : CALL qs_gcp_init(qs_env, gcp_env)
2043 6506 : CALL set_qs_env(qs_env, gcp_env=gcp_env)
2044 : END IF
2045 :
2046 : ! Allocate the MO data types
2047 9032 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
2048 :
2049 : ! The total number of electrons
2050 9032 : IF (PRESENT(charge)) THEN
2051 44 : dft_control%charge = charge
2052 44 : nelectron = nelectron - dft_control%charge
2053 : ELSE
2054 8988 : nelectron = nelectron - dft_control%charge
2055 : END IF
2056 :
2057 9032 : IF (dft_control%multiplicity == 0) THEN
2058 7442 : IF (MODULO(nelectron, 2) == 0) THEN
2059 6901 : dft_control%multiplicity = 1
2060 : ELSE
2061 541 : dft_control%multiplicity = 2
2062 : END IF
2063 : END IF
2064 :
2065 9032 : multiplicity = dft_control%multiplicity
2066 :
2067 9032 : IF (PRESENT(multip)) THEN
2068 44 : multiplicity = multip
2069 : END IF
2070 :
2071 9032 : IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
2072 0 : CPABORT("nspins should be 1 or 2 for the time being ...")
2073 : END IF
2074 :
2075 9032 : IF ((MODULO(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2076 40 : IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2077 0 : CPABORT("Use the LSD option for an odd number of electrons")
2078 : END IF
2079 : END IF
2080 :
2081 : ! The transition potential method to calculate XAS needs LSD
2082 9032 : IF (dft_control%do_xas_calculation) THEN
2083 42 : IF (dft_control%nspins == 1) THEN
2084 0 : CPABORT("Use the LSD option for XAS with transition potential")
2085 : END IF
2086 : END IF
2087 :
2088 : ! assigning the number of states per spin initial version, not yet very
2089 : ! general. Should work for an even number of electrons and a single
2090 : ! additional electron this set of options that requires full matrices,
2091 : ! however, makes things a bit ugly right now.... we try to make a
2092 : ! distinction between the number of electrons per spin and the number of
2093 : ! MOs per spin this should allow the use of fractional occupations later on
2094 9032 : IF (dft_control%qs_control%ofgpw) THEN
2095 :
2096 0 : IF (dft_control%nspins == 1) THEN
2097 0 : maxocc = nelectron
2098 0 : nelectron_spin(1) = nelectron
2099 0 : nelectron_spin(2) = 0
2100 0 : n_mo(1) = 1
2101 0 : n_mo(2) = 0
2102 : ELSE
2103 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2104 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2105 0 : IF (nelectron_spin(1) < 0) THEN
2106 0 : CPABORT("LSD: too few electrons for this multiplicity")
2107 : END IF
2108 0 : maxocc = MAXVAL(nelectron_spin)
2109 0 : n_mo(1) = MIN(nelectron_spin(1), 1)
2110 0 : n_mo(2) = MIN(nelectron_spin(2), 1)
2111 : END IF
2112 :
2113 : ELSE
2114 :
2115 9032 : IF (dft_control%nspins == 1) THEN
2116 7129 : maxocc = 2.0_dp
2117 7129 : nelectron_spin(1) = nelectron
2118 7129 : nelectron_spin(2) = 0
2119 7129 : IF (MODULO(nelectron, 2) == 0) THEN
2120 7089 : n_mo(1) = nelectron/2
2121 : ELSE
2122 40 : n_mo(1) = INT(nelectron/2._dp) + 1
2123 : END IF
2124 7129 : n_mo(2) = 0
2125 : ELSE
2126 1903 : maxocc = 1.0_dp
2127 :
2128 : ! The simplist spin distribution is written here. Special cases will
2129 : ! need additional user input
2130 1903 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
2131 0 : CPABORT("LSD: try to use a different multiplicity")
2132 : END IF
2133 :
2134 1903 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2135 1903 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2136 :
2137 1903 : IF (nelectron_spin(2) < 0) THEN
2138 0 : CPABORT("LSD: too few electrons for this multiplicity")
2139 : END IF
2140 :
2141 1903 : n_mo(1) = nelectron_spin(1)
2142 1903 : n_mo(2) = nelectron_spin(2)
2143 :
2144 : END IF
2145 :
2146 : END IF
2147 :
2148 : ! Read the total_zeff_corr here [SGh]
2149 9032 : CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2150 : ! store it in qs_env
2151 9032 : qs_env%total_zeff_corr = total_zeff_corr
2152 :
2153 : ! Store the number of electrons once and for all
2154 : CALL qs_subsys_set(subsys, &
2155 : nelectron_total=nelectron, &
2156 9032 : nelectron_spin=nelectron_spin)
2157 :
2158 27036 : IF (ANY(scf_control%added_mos_auto) .AND. .NOT. scf_control%smear%do_smear) THEN
2159 0 : CPABORT("ADDED_MOS AUTO requires smearing")
2160 : END IF
2161 27036 : IF (ANY(scf_control%added_mos_auto) .AND. .NOT. do_kpoints) THEN
2162 0 : CPABORT("ADDED_MOS AUTO currently requires a K-point calculation")
2163 : END IF
2164 :
2165 27036 : IF (scf_control%smear%do_smear .AND. ANY(scf_control%added_mos_auto)) THEN
2166 68 : n_mo_auto = MAX(4, CEILING(0.2_dp*REAL(MAXVAL(n_mo(1:dft_control%nspins)), KIND=dp)))
2167 90 : IF (dft_control%nspins == 2 .AND. ALL(scf_control%added_mos_auto(1:2))) THEN
2168 24 : n_mo_target = MIN(n_ao, MAXVAL(n_mo(1:2)) + n_mo_auto)
2169 24 : DO ispin = 1, 2
2170 16 : scf_control%added_mos(ispin) = MAX(0, n_mo_target - n_mo(ispin))
2171 24 : scf_control%added_mos_auto(ispin) = .TRUE.
2172 : END DO
2173 : ELSE
2174 44 : DO ispin = 1, dft_control%nspins
2175 44 : IF (scf_control%added_mos_auto(ispin)) THEN
2176 22 : scf_control%added_mos(ispin) = MIN(n_mo_auto, MAX(0, n_ao - n_mo(ispin)))
2177 22 : scf_control%added_mos_auto(ispin) = .TRUE.
2178 : END IF
2179 : END DO
2180 : END IF
2181 30 : IF (output_unit > 0) THEN
2182 15 : IF (dft_control%nspins == 2) THEN
2183 : WRITE (UNIT=output_unit, FMT="(T2,A,2I5)") &
2184 4 : "SCF smearing: automatically selected ADDED_MOS:", &
2185 16 : scf_control%added_mos(1:dft_control%nspins)
2186 : ELSE
2187 : WRITE (UNIT=output_unit, FMT="(T2,A,I0)") &
2188 11 : "SCF smearing: automatically selected ADDED_MOS: ", scf_control%added_mos(1)
2189 : END IF
2190 : END IF
2191 : END IF
2192 :
2193 : ! Ensure that all orbitals requested for printout are added even
2194 : ! if the keyword ADDED_MOS was not specified or set properly
2195 9032 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2196 9032 : CPASSERT(ASSOCIATED(mo_index_range))
2197 9068 : IF (ALL(mo_index_range > 0)) THEN
2198 18 : IF (mo_index_range(1) > mo_index_range(2)) THEN
2199 : CALL cp_abort(__LOCATION__, &
2200 : "The upper orbital index ("// &
2201 : TRIM(ADJUSTL(cp_to_string(mo_index_range(2))))// &
2202 : ") of the MO_INDEX_RANGE should be equal or larger "// &
2203 : "than the lower orbital index ("// &
2204 : TRIM(ADJUSTL(cp_to_string(mo_index_range(1))))// &
2205 0 : ") for printout.")
2206 : END IF
2207 : ! Adapt ADDED_MOS automatically if needed for printout
2208 18 : IF (.NOT. scf_control%use_ot) THEN
2209 : scf_control%added_mos(1) = MIN(MAX(scf_control%added_mos(1), &
2210 : mo_index_range(2) - n_mo(1)), &
2211 12 : n_ao - n_mo(1))
2212 12 : IF (dft_control%nspins == 2) THEN
2213 : scf_control%added_mos(2) = MIN(MAX(scf_control%added_mos(2), &
2214 : mo_index_range(2) - n_mo(2)), &
2215 8 : n_ao - n_mo(2))
2216 : END IF
2217 : END IF
2218 9014 : ELSE IF (mo_index_range(2) < 0) THEN
2219 0 : IF (.NOT. scf_control%use_ot) THEN
2220 : ! Add all available orbitals
2221 0 : scf_control%added_mos(1) = n_ao - n_mo(1)
2222 0 : IF (dft_control%nspins == 2) THEN
2223 : ! Ensure the same number for the spin-down (beta) orbitals
2224 0 : scf_control%added_mos(2) = n_ao - n_mo(2)
2225 : END IF
2226 : END IF
2227 : END IF
2228 :
2229 9032 : nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2230 9032 : nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2231 9032 : nlumo_required = MAX(nlumo_dos, nlumo_molden)
2232 9032 : IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2233 9032 : IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2234 10 : IF (nlumo_required == -1) THEN
2235 4 : IF (scf_control%added_mos(1) /= -1 .OR. &
2236 : (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2237 : CALL cp_warn(__LOCATION__, &
2238 : "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2239 : "For diagonalization calculations, SCF%ADDED_MOS is "// &
2240 2 : "increased to provide the requested unoccupied orbitals.")
2241 : END IF
2242 4 : scf_control%added_mos(1) = -1
2243 4 : IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2244 : ELSE
2245 6 : IF (scf_control%added_mos(1) >= 0 .AND. &
2246 : nlumo_required > scf_control%added_mos(1)) THEN
2247 : CALL cp_warn(__LOCATION__, &
2248 : "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2249 : "For diagonalization calculations, SCF%ADDED_MOS is "// &
2250 6 : "increased to provide the requested unoccupied orbitals.")
2251 6 : scf_control%added_mos(1) = nlumo_required
2252 : END IF
2253 6 : IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2254 : nlumo_required > scf_control%added_mos(2)) THEN
2255 0 : scf_control%added_mos(2) = nlumo_required
2256 : END IF
2257 : END IF
2258 : END IF
2259 :
2260 9032 : IF (dft_control%nspins == 2) THEN
2261 : ! Check and set number of added (unoccupied) orbitals for beta spin
2262 1903 : IF (scf_control%added_mos(2) < 0) THEN
2263 154 : n_mo_add = n_ao - n_mo(2) ! use all available MOs
2264 1749 : ELSE IF (scf_control%added_mos(2) > 0) THEN
2265 : n_mo_add = scf_control%added_mos(2)
2266 : ELSE
2267 1573 : n_mo_add = scf_control%added_mos(1)
2268 : END IF
2269 1903 : IF (n_mo_add > n_ao - n_mo(2)) THEN
2270 22 : CPWARN("More ADDED_MOs requested for beta spin than available.")
2271 : END IF
2272 1903 : scf_control%added_mos(2) = MIN(n_mo_add, n_ao - n_mo(2))
2273 1903 : n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2274 : END IF
2275 :
2276 : ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2277 : ! reduction in the number of available unoccupied molecular orbitals.
2278 : ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2279 : ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2280 : ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2281 : ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2282 : ! due to the following assignment instruction above:
2283 : ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2284 9032 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2285 174 : scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2286 8858 : ELSE IF (scf_control%added_mos(1) < 0) THEN
2287 782 : scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2288 8076 : ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2289 : CALL cp_warn(__LOCATION__, &
2290 : "More added MOs requested than available. "// &
2291 : "The full set of unoccupied MOs will be used. "// &
2292 : "Use 'ADDED_MOS -1' to always use all available MOs "// &
2293 128 : "and to get rid of this warning.")
2294 : END IF
2295 9032 : scf_control%added_mos(1) = MIN(scf_control%added_mos(1), n_ao - n_mo(1))
2296 9032 : n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2297 :
2298 9032 : IF (dft_control%nspins == 2) THEN
2299 1903 : IF (n_mo(2) > n_mo(1)) THEN
2300 : CALL cp_warn(__LOCATION__, &
2301 : "More beta than alpha MOs requested. "// &
2302 0 : "The number of beta MOs will be reduced to the number alpha MOs.")
2303 : END IF
2304 1903 : n_mo(2) = MIN(n_mo(1), n_mo(2))
2305 1903 : CPASSERT(n_mo(1) >= nelectron_spin(1))
2306 1903 : CPASSERT(n_mo(2) >= nelectron_spin(2))
2307 : END IF
2308 :
2309 : ! kpoints
2310 9032 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2311 9032 : IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2312 : ! we need equal number of calculated states
2313 78 : IF (n_mo(2) /= n_mo(1)) THEN
2314 : CALL cp_warn(__LOCATION__, &
2315 : "Kpoints: Different number of MOs requested. "// &
2316 48 : "The number of beta MOs will be set to the number alpha MOs.")
2317 : END IF
2318 78 : n_mo(2) = n_mo(1)
2319 78 : CPASSERT(n_mo(1) >= nelectron_spin(1))
2320 78 : CPASSERT(n_mo(2) >= nelectron_spin(2))
2321 : END IF
2322 :
2323 : ! Compatibility checks for smearing
2324 9032 : IF (scf_control%smear%do_smear) THEN
2325 1184 : IF (scf_control%added_mos(1) == 0) THEN
2326 0 : CPABORT("Extra MOs (ADDED_MOS) are required for smearing")
2327 : END IF
2328 : END IF
2329 :
2330 : ! Some options require that all MOs are computed ...
2331 : IF ((scf_control%level_shift /= 0.0_dp) .OR. &
2332 9032 : (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2333 : (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2334 9152 : n_mo(:) = n_ao
2335 : END IF
2336 :
2337 : ! Compatibility checks for ROKS
2338 9032 : IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2339 44 : IF (scf_control%roks_scheme == general_roks) THEN
2340 0 : CPWARN("General ROKS scheme is not yet tested!")
2341 : END IF
2342 44 : IF (scf_control%smear%do_smear) THEN
2343 : CALL cp_abort(__LOCATION__, &
2344 : "The options ROKS and SMEAR are not compatible. "// &
2345 0 : "Try UKS instead of ROKS")
2346 : END IF
2347 : END IF
2348 9032 : IF (dft_control%low_spin_roks) THEN
2349 8 : SELECT CASE (dft_control%qs_control%method_id)
2350 : CASE DEFAULT
2351 : CASE (do_method_xtb, do_method_dftb)
2352 : CALL cp_abort(__LOCATION__, &
2353 0 : "xTB/DFTB methods are not compatible with low spin ROKS.")
2354 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2355 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2356 : CALL cp_abort(__LOCATION__, &
2357 8 : "SE methods are not compatible with low spin ROKS.")
2358 : END SELECT
2359 : END IF
2360 :
2361 : ! in principle the restricted calculation could be performed
2362 : ! using just one set of MOs and special casing most of the code
2363 : ! right now we'll just take care of what is effectively an additional constraint
2364 : ! at as few places as possible, just duplicating the beta orbitals
2365 9032 : IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2366 : ! it is really not yet tested till the end ! Joost
2367 26 : WRITE (output_unit, *) ""
2368 26 : WRITE (output_unit, *) " **************************************"
2369 26 : WRITE (output_unit, *) " restricted calculation cutting corners"
2370 26 : WRITE (output_unit, *) " experimental feature, check code "
2371 26 : WRITE (output_unit, *) " **************************************"
2372 : END IF
2373 :
2374 : ! no point in allocating these things here ?
2375 9032 : IF (dft_control%qs_control%do_ls_scf) THEN
2376 388 : NULLIFY (mos)
2377 : ELSE
2378 36457 : ALLOCATE (mos(dft_control%nspins))
2379 19169 : DO ispin = 1, dft_control%nspins
2380 : CALL allocate_mo_set(mo_set=mos(ispin), &
2381 : nao=n_ao, &
2382 : nmo=n_mo(ispin), &
2383 : nelectron=nelectron_spin(ispin), &
2384 : n_el_f=REAL(nelectron_spin(ispin), dp), &
2385 : maxocc=maxocc, &
2386 19169 : flexible_electron_count=dft_control%relax_multiplicity)
2387 : END DO
2388 : END IF
2389 :
2390 9032 : CALL set_qs_env(qs_env, mos=mos)
2391 :
2392 : ! allocate mos when switch_surf_dip is triggered [SGh]
2393 9032 : IF (dft_control%switch_surf_dip) THEN
2394 8 : ALLOCATE (mos_last_converged(dft_control%nspins))
2395 4 : DO ispin = 1, dft_control%nspins
2396 : CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2397 : nao=n_ao, &
2398 : nmo=n_mo(ispin), &
2399 : nelectron=nelectron_spin(ispin), &
2400 : n_el_f=REAL(nelectron_spin(ispin), dp), &
2401 : maxocc=maxocc, &
2402 4 : flexible_electron_count=dft_control%relax_multiplicity)
2403 : END DO
2404 2 : CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2405 : END IF
2406 :
2407 9032 : IF (.NOT. be_silent) THEN
2408 : ! Print the DFT control parameters
2409 9014 : IF (PRESENT(multip)) THEN
2410 44 : dft_control%multiplicity = multiplicity
2411 : END IF
2412 9014 : CALL write_dft_control(dft_control, dft_section)
2413 :
2414 : ! Print the vdW control parameters
2415 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2416 : dft_control%qs_control%method_id == do_method_gapw .OR. &
2417 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2418 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2419 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
2420 : dft_control%qs_control%method_id == do_method_dftb .OR. &
2421 : (dft_control%qs_control%method_id == do_method_xtb .AND. &
2422 9014 : (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2423 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
2424 7826 : CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2425 7826 : CALL qs_write_dispersion(qs_env, dispersion_env)
2426 : END IF
2427 :
2428 : ! Print the Quickstep control parameters
2429 9014 : CALL write_qs_control(dft_control%qs_control, dft_section)
2430 :
2431 : ! Print the ADMM control parameters
2432 9014 : IF (dft_control%do_admm) THEN
2433 524 : CALL write_admm_control(dft_control%admm_control, dft_section)
2434 : END IF
2435 :
2436 : ! Print XES/XAS control parameters
2437 9014 : IF (dft_control%do_xas_calculation) THEN
2438 42 : CALL cite_reference(Iannuzzi2007)
2439 : !CALL write_xas_control(dft_control%xas_control,dft_section)
2440 : END IF
2441 :
2442 : ! Print the unnormalized basis set information (input data)
2443 9014 : CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2444 :
2445 : ! Print the atomic kind set
2446 9014 : CALL write_qs_kind_set(qs_kind_set, subsys_section)
2447 :
2448 : ! Print the molecule kind set
2449 9014 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2450 :
2451 : ! Print the total number of kinds, atoms, basis functions etc.
2452 9014 : CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2453 :
2454 : ! Print the atomic coordinates
2455 9014 : CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2456 :
2457 : ! Print the interatomic distances
2458 9014 : CALL write_particle_distances(particle_set, cell, subsys_section)
2459 :
2460 : ! Print the requested structure data
2461 9014 : CALL write_structure_data(particle_set, cell, subsys_section)
2462 :
2463 : ! Print symmetry information
2464 9014 : CALL write_symmetry(particle_set, cell, subsys_section)
2465 :
2466 : ! Print the SCF parameters
2467 9014 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2468 : (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2469 8554 : CALL scf_c_write_parameters(scf_control, dft_section)
2470 : END IF
2471 : END IF
2472 :
2473 : ! Sets up pw_env, qs_charges, mpools ...
2474 9032 : CALL qs_env_setup(qs_env)
2475 :
2476 : ! Allocate and initialise rho0 soft on the global grid
2477 9032 : IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2478 1274 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2479 1274 : CALL rho0_s_grid_create(pw_env, rho0_mpole)
2480 : END IF
2481 :
2482 9032 : IF (output_unit > 0) CALL m_flush(output_unit)
2483 9032 : CALL timestop(handle)
2484 :
2485 99352 : END SUBROUTINE qs_init_subsys
2486 :
2487 : ! **************************************************************************************************
2488 : !> \brief Write the total number of kinds, atoms, etc. to the logical unit
2489 : !> number lunit.
2490 : !> \param qs_kind_set ...
2491 : !> \param particle_set ...
2492 : !> \param force_env_section ...
2493 : !> \author Creation (06.10.2000)
2494 : ! **************************************************************************************************
2495 9014 : SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2496 :
2497 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2498 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2499 : TYPE(section_vals_type), POINTER :: force_env_section
2500 :
2501 : INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2502 : natom_q, ncgf, nkind, nkind_q, npgf, &
2503 : nset, nsgf, nshell, output_unit
2504 : TYPE(cp_logger_type), POINTER :: logger
2505 :
2506 9014 : NULLIFY (logger)
2507 9014 : logger => cp_get_default_logger()
2508 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2509 9014 : extension=".Log")
2510 :
2511 9014 : IF (output_unit > 0) THEN
2512 4519 : natom = SIZE(particle_set)
2513 4519 : nkind = SIZE(qs_kind_set)
2514 :
2515 : CALL get_qs_kind_set(qs_kind_set, &
2516 : maxlgto=maxlgto, &
2517 : ncgf=ncgf, &
2518 : npgf=npgf, &
2519 : nset=nset, &
2520 : nsgf=nsgf, &
2521 : nshell=nshell, &
2522 : maxlppl=maxlppl, &
2523 4519 : maxlppnl=maxlppnl)
2524 :
2525 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
2526 4519 : "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2527 :
2528 4519 : IF (nset + npgf + ncgf > 0) THEN
2529 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2530 4519 : "Total number of", &
2531 4519 : "- Atomic kinds: ", nkind, &
2532 4519 : "- Atoms: ", natom, &
2533 4519 : "- Shell sets: ", nset, &
2534 4519 : "- Shells: ", nshell, &
2535 4519 : "- Primitive Cartesian functions: ", npgf, &
2536 4519 : "- Cartesian basis functions: ", ncgf, &
2537 9038 : "- Spherical basis functions: ", nsgf
2538 0 : ELSE IF (nshell + nsgf > 0) THEN
2539 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2540 0 : "Total number of", &
2541 0 : "- Atomic kinds: ", nkind, &
2542 0 : "- Atoms: ", natom, &
2543 0 : "- Shells: ", nshell, &
2544 0 : "- Spherical basis functions: ", nsgf
2545 : ELSE
2546 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2547 0 : "Total number of", &
2548 0 : "- Atomic kinds: ", nkind, &
2549 0 : "- Atoms: ", natom
2550 : END IF
2551 :
2552 4519 : IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2553 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2554 2239 : "Maximum angular momentum of the", &
2555 2239 : "- Orbital basis functions: ", maxlgto, &
2556 2239 : "- Local part of the GTH pseudopotential: ", maxlppl, &
2557 4478 : "- Non-local part of the GTH pseudopotential: ", maxlppnl
2558 2280 : ELSE IF (maxlppl > -1) THEN
2559 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2560 626 : "Maximum angular momentum of the", &
2561 626 : "- Orbital basis functions: ", maxlgto, &
2562 1252 : "- Local part of the GTH pseudopotential: ", maxlppl
2563 : ELSE
2564 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T75,I6)") &
2565 1654 : "Maximum angular momentum of the orbital basis functions: ", maxlgto
2566 : END IF
2567 :
2568 : ! LRI_AUX BASIS
2569 : CALL get_qs_kind_set(qs_kind_set, &
2570 : maxlgto=maxlgto, &
2571 : ncgf=ncgf, &
2572 : npgf=npgf, &
2573 : nset=nset, &
2574 : nsgf=nsgf, &
2575 : nshell=nshell, &
2576 4519 : basis_type="LRI_AUX")
2577 4519 : IF (nset + npgf + ncgf > 0) THEN
2578 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2579 176 : "LRI_AUX Basis: ", &
2580 176 : "Total number of", &
2581 176 : "- Shell sets: ", nset, &
2582 176 : "- Shells: ", nshell, &
2583 176 : "- Primitive Cartesian functions: ", npgf, &
2584 176 : "- Cartesian basis functions: ", ncgf, &
2585 352 : "- Spherical basis functions: ", nsgf
2586 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2587 176 : " Maximum angular momentum ", maxlgto
2588 : END IF
2589 :
2590 : ! RI_HXC BASIS
2591 : CALL get_qs_kind_set(qs_kind_set, &
2592 : maxlgto=maxlgto, &
2593 : ncgf=ncgf, &
2594 : npgf=npgf, &
2595 : nset=nset, &
2596 : nsgf=nsgf, &
2597 : nshell=nshell, &
2598 4519 : basis_type="RI_HXC")
2599 4519 : IF (nset + npgf + ncgf > 0) THEN
2600 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2601 150 : "RI_HXC Basis: ", &
2602 150 : "Total number of", &
2603 150 : "- Shell sets: ", nset, &
2604 150 : "- Shells: ", nshell, &
2605 150 : "- Primitive Cartesian functions: ", npgf, &
2606 150 : "- Cartesian basis functions: ", ncgf, &
2607 300 : "- Spherical basis functions: ", nsgf
2608 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2609 150 : " Maximum angular momentum ", maxlgto
2610 : END IF
2611 :
2612 : ! AUX_FIT BASIS
2613 : CALL get_qs_kind_set(qs_kind_set, &
2614 : maxlgto=maxlgto, &
2615 : ncgf=ncgf, &
2616 : npgf=npgf, &
2617 : nset=nset, &
2618 : nsgf=nsgf, &
2619 : nshell=nshell, &
2620 4519 : basis_type="AUX_FIT")
2621 4519 : IF (nset + npgf + ncgf > 0) THEN
2622 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2623 413 : "AUX_FIT ADMM-Basis: ", &
2624 413 : "Total number of", &
2625 413 : "- Shell sets: ", nset, &
2626 413 : "- Shells: ", nshell, &
2627 413 : "- Primitive Cartesian functions: ", npgf, &
2628 413 : "- Cartesian basis functions: ", ncgf, &
2629 826 : "- Spherical basis functions: ", nsgf
2630 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2631 413 : " Maximum angular momentum ", maxlgto
2632 : END IF
2633 :
2634 : ! NUCLEAR BASIS
2635 : CALL get_qs_kind_set(qs_kind_set, &
2636 : nkind_q=nkind_q, &
2637 : natom_q=natom_q, &
2638 : maxlgto=maxlgto, &
2639 : ncgf=ncgf, &
2640 : npgf=npgf, &
2641 : nset=nset, &
2642 : nsgf=nsgf, &
2643 : nshell=nshell, &
2644 4519 : basis_type="NUC")
2645 4519 : IF (nset + npgf + ncgf > 0) THEN
2646 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2647 153 : "Nuclear Basis: ", &
2648 153 : "Total number of", &
2649 153 : "- Quantum atomic kinds: ", nkind_q, &
2650 153 : "- Quantum atoms: ", natom_q, &
2651 153 : "- Shell sets: ", nset, &
2652 153 : "- Shells: ", nshell, &
2653 153 : "- Primitive Cartesian functions: ", npgf, &
2654 153 : "- Cartesian basis functions: ", ncgf, &
2655 306 : "- Spherical basis functions: ", nsgf
2656 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2657 153 : " Maximum angular momentum ", maxlgto
2658 : END IF
2659 :
2660 : END IF
2661 : CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2662 9014 : "PRINT%TOTAL_NUMBERS")
2663 :
2664 9014 : END SUBROUTINE write_total_numbers
2665 :
2666 : END MODULE qs_environment
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