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_p_file,&
54 : cp_print_key_finished_output,&
55 : cp_print_key_should_output,&
56 : cp_print_key_unit_nr
57 : USE cp_subsys_types, ONLY: cp_subsys_type
58 : USE cp_symmetry, ONLY: write_symmetry
59 : USE distribution_1d_types, ONLY: distribution_1d_release,&
60 : distribution_1d_type
61 : USE distribution_methods, ONLY: distribute_molecules_1d
62 : USE ec_env_types, ONLY: energy_correction_type
63 : USE ec_environment, ONLY: ec_env_create,&
64 : ec_write_input
65 : USE et_coupling_types, ONLY: et_coupling_create
66 : USE ewald_environment_types, ONLY: ewald_env_create,&
67 : ewald_env_get,&
68 : ewald_env_set,&
69 : ewald_environment_type,&
70 : read_ewald_section,&
71 : read_ewald_section_tb
72 : USE ewald_pw_methods, ONLY: ewald_pw_grid_update
73 : USE ewald_pw_types, ONLY: ewald_pw_create,&
74 : ewald_pw_type
75 : USE exstates_types, ONLY: excited_energy_type,&
76 : exstate_create
77 : USE external_potential_types, ONLY: get_potential,&
78 : init_potential,&
79 : set_potential
80 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
81 : fist_nonbond_env_type
82 : USE gamma, ONLY: init_md_ftable
83 : USE global_types, ONLY: global_environment_type
84 : USE hartree_local_methods, ONLY: init_coulomb_local
85 : USE header, ONLY: dftb_header,&
86 : qs_header,&
87 : se_header,&
88 : tblite_header,&
89 : xtb_header
90 : USE hfx_types, ONLY: compare_hfx_sections,&
91 : hfx_create
92 : USE input_constants, ONLY: &
93 : dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
94 : do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
95 : do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
96 : do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
97 : do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
98 : rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
99 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, &
100 : wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_use_prev_wf_method_nr, &
101 : xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, &
102 : xtb_vdw_type_none
103 : USE input_section_types, ONLY: 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_type,&
117 : read_kpoint_section,&
118 : write_kpoint_info
119 : USE lri_environment_init, ONLY: lri_env_basis,&
120 : lri_env_init
121 : USE lri_environment_types, ONLY: lri_environment_type
122 : USE machine, ONLY: m_flush
123 : USE mathconstants, ONLY: pi
124 : USE message_passing, ONLY: mp_para_env_type
125 : USE molecule_kind_types, ONLY: molecule_kind_type,&
126 : write_molecule_kind_set
127 : USE molecule_types, ONLY: molecule_type
128 : USE mp2_setup, ONLY: read_mp2_section
129 : USE mp2_types, ONLY: mp2_env_create,&
130 : mp2_type
131 : USE multipole_types, ONLY: do_multipole_none
132 : USE orbital_pointers, ONLY: init_orbital_pointers
133 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
134 : USE particle_methods, ONLY: write_particle_distances,&
135 : write_qs_particle_coordinates,&
136 : write_structure_data
137 : USE particle_types, ONLY: particle_type
138 : USE physcon, ONLY: kelvin
139 : USE pw_env_types, ONLY: pw_env_type
140 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
141 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
142 : USE qs_dftb_parameters, ONLY: qs_dftb_param_init
143 : USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
144 : USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
145 : USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
146 : USE qs_dispersion_types, ONLY: qs_dispersion_type
147 : USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
148 : qs_write_dispersion
149 : USE qs_energy_types, ONLY: allocate_qs_energy,&
150 : qs_energy_type
151 : USE qs_environment_methods, ONLY: qs_env_setup
152 : USE qs_environment_types, ONLY: get_qs_env,&
153 : qs_environment_type,&
154 : set_qs_env
155 : USE qs_force_types, ONLY: qs_force_type
156 : USE qs_gcp_types, ONLY: qs_gcp_type
157 : USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
158 : qs_gcp_init
159 : USE qs_harris_types, ONLY: harris_rhoin_init,&
160 : harris_type
161 : USE qs_harris_utils, ONLY: harris_env_create,&
162 : harris_write_input
163 : USE qs_interactions, ONLY: init_interaction_radii,&
164 : init_se_nlradius,&
165 : write_core_charge_radii,&
166 : write_paw_radii,&
167 : write_pgf_orb_radii,&
168 : write_ppl_radii,&
169 : write_ppnl_radii
170 : USE qs_kind_types, ONLY: &
171 : check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
172 : init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
173 : write_qs_kind_set
174 : USE qs_ks_types, ONLY: qs_ks_env_create,&
175 : qs_ks_env_type,&
176 : set_ks_env
177 : USE qs_local_rho_types, ONLY: local_rho_type
178 : USE qs_mo_types, ONLY: allocate_mo_set,&
179 : mo_set_type
180 : USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
181 : USE qs_rho0_methods, ONLY: init_rho0
182 : USE qs_rho0_types, ONLY: rho0_mpole_type
183 : USE qs_rho_atom_methods, ONLY: init_rho_atom
184 : USE qs_rho_atom_types, ONLY: rho_atom_type
185 : USE qs_subsys_methods, ONLY: qs_subsys_create
186 : USE qs_subsys_types, ONLY: qs_subsys_get,&
187 : qs_subsys_set,&
188 : qs_subsys_type
189 : USE qs_wf_history_methods, ONLY: wfi_create,&
190 : wfi_create_for_kp
191 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
192 : wfi_release
193 : USE rel_control_types, ONLY: rel_c_create,&
194 : rel_c_read_parameters,&
195 : rel_control_type
196 : USE scf_control_types, ONLY: scf_c_create,&
197 : scf_c_read_parameters,&
198 : scf_c_write_parameters,&
199 : scf_control_type
200 : USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
201 : USE semi_empirical_int_arrays, ONLY: init_se_intd_array
202 : USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
203 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
204 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
205 : semi_empirical_si_type
206 : USE semi_empirical_types, ONLY: se_taper_create,&
207 : se_taper_type
208 : USE semi_empirical_utils, ONLY: se_cutoff_compatible
209 : USE tblite_interface, ONLY: tb_get_basis,&
210 : tb_init_geometry,&
211 : tb_init_wf,&
212 : tb_set_calculator
213 : USE transport, ONLY: transport_env_create
214 : USE xtb_parameters, ONLY: init_xtb_basis,&
215 : xtb_parameters_init,&
216 : xtb_parameters_set
217 : USE xtb_potentials, ONLY: xtb_pp_radius
218 : USE xtb_types, ONLY: allocate_xtb_atom_param,&
219 : set_xtb_atom_param
220 : #include "./base/base_uses.f90"
221 :
222 : IMPLICIT NONE
223 :
224 : PRIVATE
225 :
226 : ! *** Global parameters ***
227 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
228 :
229 : ! *** Public subroutines ***
230 : PUBLIC :: qs_init
231 :
232 : CONTAINS
233 :
234 : ! **************************************************************************************************
235 : !> \brief Read the input and the database files for the setup of the
236 : !> QUICKSTEP environment.
237 : !> \param qs_env ...
238 : !> \param para_env ...
239 : !> \param root_section ...
240 : !> \param globenv ...
241 : !> \param cp_subsys ...
242 : !> \param kpoint_env ...
243 : !> \param qmmm ...
244 : !> \param qmmm_env_qm ...
245 : !> \param force_env_section ...
246 : !> \param subsys_section ...
247 : !> \param use_motion_section ...
248 : !> \param silent ...
249 : !> \author Creation (22.05.2000,MK)
250 : ! **************************************************************************************************
251 54194 : SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
252 : qmmm, qmmm_env_qm, force_env_section, subsys_section, &
253 : use_motion_section, silent)
254 :
255 : TYPE(qs_environment_type), POINTER :: qs_env
256 : TYPE(mp_para_env_type), POINTER :: para_env
257 : TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
258 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
259 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
260 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
261 : LOGICAL, INTENT(IN), OPTIONAL :: qmmm
262 : TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
263 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
264 : LOGICAL, INTENT(IN) :: use_motion_section
265 : LOGICAL, INTENT(IN), OPTIONAL :: silent
266 :
267 : CHARACTER(LEN=default_string_length) :: basis_type
268 : INTEGER :: ikind, method_id, nelectron_total, &
269 : nkind, nkp_grid(3)
270 : LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
271 : mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
272 7742 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
273 7742 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
274 : TYPE(cell_type), POINTER :: my_cell, my_cell_ref
275 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
276 : TYPE(dft_control_type), POINTER :: dft_control
277 : TYPE(distribution_1d_type), POINTER :: local_particles
278 : TYPE(energy_correction_type), POINTER :: ec_env
279 : TYPE(excited_energy_type), POINTER :: exstate_env
280 : TYPE(harris_type), POINTER :: harris_env
281 : TYPE(kpoint_type), POINTER :: kpoints
282 : TYPE(lri_environment_type), POINTER :: lri_env
283 7742 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
284 7742 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
285 : TYPE(qs_ks_env_type), POINTER :: ks_env
286 : TYPE(qs_subsys_type), POINTER :: subsys
287 : TYPE(qs_wf_history_type), POINTER :: wf_history
288 : TYPE(rel_control_type), POINTER :: rel_control
289 : TYPE(scf_control_type), POINTER :: scf_control
290 : TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
291 : et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
292 : transport_section
293 :
294 7742 : NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
295 7742 : qs_kind_set, kpoint_section, dft_section, ec_section, &
296 7742 : subsys, ks_env, dft_control, blacs_env)
297 :
298 7742 : CALL set_qs_env(qs_env, input=force_env_section)
299 7742 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
300 108 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
301 : END IF
302 :
303 : ! QMMM
304 7742 : my_qmmm = .FALSE.
305 7742 : IF (PRESENT(qmmm)) my_qmmm = qmmm
306 7742 : qmmm_decoupl = .FALSE.
307 7742 : IF (PRESENT(qmmm_env_qm)) THEN
308 394 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
309 : qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
310 : ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
311 458 : qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
312 : END IF
313 394 : qs_env%qmmm_env_qm => qmmm_env_qm
314 : END IF
315 7742 : CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
316 :
317 : ! Possibly initialize arrays for SE
318 7742 : CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
319 1000 : SELECT CASE (method_id)
320 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
321 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
322 1000 : CALL init_se_intd_array()
323 1000 : is_semi = .TRUE.
324 : CASE (do_method_xtb, do_method_dftb)
325 1222 : is_semi = .TRUE.
326 : CASE DEFAULT
327 7742 : is_semi = .FALSE.
328 : END SELECT
329 :
330 30968 : ALLOCATE (subsys)
331 : CALL qs_subsys_create(subsys, para_env, &
332 : force_env_section=force_env_section, &
333 : subsys_section=subsys_section, &
334 : use_motion_section=use_motion_section, &
335 : root_section=root_section, &
336 : cp_subsys=cp_subsys, &
337 7742 : elkind=is_semi, silent=silent)
338 :
339 7742 : ALLOCATE (ks_env)
340 7742 : CALL qs_ks_env_create(ks_env)
341 7742 : CALL set_ks_env(ks_env, subsys=subsys)
342 7742 : CALL set_qs_env(qs_env, ks_env=ks_env)
343 :
344 : CALL qs_subsys_get(subsys, &
345 : cell=my_cell, &
346 : cell_ref=my_cell_ref, &
347 : use_ref_cell=use_ref_cell, &
348 : atomic_kind_set=atomic_kind_set, &
349 : qs_kind_set=qs_kind_set, &
350 7742 : particle_set=particle_set)
351 :
352 7742 : CALL set_ks_env(ks_env, para_env=para_env)
353 7742 : IF (PRESENT(globenv)) THEN
354 : CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
355 7736 : globenv%blacs_repeatable)
356 : ELSE
357 6 : CALL cp_blacs_env_create(blacs_env, para_env)
358 : END IF
359 7742 : CALL set_ks_env(ks_env, blacs_env=blacs_env)
360 7742 : CALL cp_blacs_env_release(blacs_env)
361 :
362 : ! *** Setup the grids for the G-space Interpolation if any
363 : CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
364 7742 : force_env_section, subsys_section, para_env)
365 :
366 : ! kpoints
367 7742 : IF (PRESENT(kpoint_env)) THEN
368 2 : kpoints => kpoint_env
369 2 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
370 2 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
371 : ELSE
372 7740 : NULLIFY (kpoints)
373 7740 : CALL kpoint_create(kpoints)
374 7740 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
375 7740 : kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
376 7740 : CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
377 7740 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
378 7740 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
379 7740 : CALL write_kpoint_info(kpoints, dft_section=dft_section)
380 : END IF
381 :
382 : CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
383 7742 : subsys_section, silent=silent)
384 :
385 7742 : CALL get_qs_env(qs_env, dft_control=dft_control)
386 7742 : IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
387 46 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
388 46 : CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
389 7696 : ELSE IF (method_id == do_method_rigpw) THEN
390 : CALL cp_warn(__LOCATION__, "Experimental code: "// &
391 2 : "RIGPW should only be used for testing.")
392 2 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
393 2 : CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
394 : END IF
395 :
396 7742 : IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
397 132 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
398 : CALL cp_abort(__LOCATION__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
399 0 : "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
400 : END IF
401 : END IF
402 :
403 : ! more kpoint stuff
404 7742 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
405 7742 : IF (do_kpoints) THEN
406 198 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
407 198 : CALL kpoint_initialize_mos(kpoints, qs_env%mos)
408 198 : CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
409 198 : CALL wfi_create_for_kp(wf_history)
410 : END IF
411 : ! basis set symmetry rotations
412 7742 : IF (do_kpoints) THEN
413 198 : CALL qs_basis_rotation(qs_env, kpoints)
414 : END IF
415 :
416 : do_hfx = .FALSE.
417 7742 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
418 7742 : CALL section_vals_get(hfx_section, explicit=do_hfx)
419 7742 : CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
420 7742 : IF (do_hfx) THEN
421 : ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
422 5072 : nkp_grid = 1
423 1268 : IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
424 1268 : IF (dft_control%do_admm) THEN
425 494 : basis_type = 'AUX_FIT'
426 : ELSE
427 774 : basis_type = 'ORB'
428 : END IF
429 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
430 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
431 1268 : nelectron_total=nelectron_total, nkp_grid=nkp_grid)
432 : END IF
433 :
434 7742 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
435 7742 : CALL section_vals_get(mp2_section, explicit=mp2_present)
436 7742 : IF (mp2_present) THEN
437 474 : CPASSERT(ASSOCIATED(qs_env%mp2_env))
438 474 : CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
439 : ! create the EXX section if necessary
440 : do_exx = .FALSE.
441 474 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
442 474 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
443 474 : IF (do_exx) THEN
444 :
445 : ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
446 : ! ADMM (do_exx=.FALSE.)
447 142 : CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
448 :
449 : ! Reuse the HFX integrals from the qs_env if applicable
450 142 : qs_env%mp2_env%ri_rpa%reuse_hfx = .TRUE.
451 142 : IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
452 142 : CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
453 142 : IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
454 142 : IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
455 :
456 142 : IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
457 124 : IF (do_admm_rpa) THEN
458 10 : basis_type = 'AUX_FIT'
459 : ELSE
460 114 : basis_type = 'ORB'
461 : END IF
462 : CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
463 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
464 124 : nelectron_total=nelectron_total)
465 : ELSE
466 18 : qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
467 : END IF
468 : END IF
469 : END IF
470 :
471 7742 : IF (dft_control%qs_control%do_kg) THEN
472 66 : CALL cite_reference(Iannuzzi2006)
473 66 : CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
474 : END IF
475 :
476 7742 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
477 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
478 7742 : l_val=qs_env%excited_state)
479 7742 : NULLIFY (exstate_env)
480 7742 : CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
481 7742 : CALL set_qs_env(qs_env, exstate_env=exstate_env)
482 :
483 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
484 7742 : "PROPERTIES%ET_COUPLING")
485 7742 : CALL section_vals_get(et_coupling_section, explicit=do_et)
486 7742 : IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
487 :
488 7742 : transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
489 7742 : CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
490 7742 : IF (qs_env%do_transport) THEN
491 0 : CALL transport_env_create(qs_env)
492 : END IF
493 :
494 7742 : CALL get_qs_env(qs_env, harris_env=harris_env)
495 7742 : IF (qs_env%harris_method) THEN
496 : ! initialize the Harris input density and potential integrals
497 8 : CALL get_qs_env(qs_env, local_particles=local_particles)
498 : CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
499 8 : local_particles, dft_control%nspins)
500 : ! Print information of the HARRIS section
501 8 : CALL harris_write_input(harris_env)
502 : END IF
503 :
504 7742 : NULLIFY (ec_env)
505 7742 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
506 : CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
507 7742 : l_val=qs_env%energy_correction)
508 7742 : ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
509 7742 : CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
510 7742 : CALL set_qs_env(qs_env, ec_env=ec_env)
511 :
512 7742 : IF (qs_env%energy_correction) THEN
513 : ! Energy correction with Hartree-Fock exchange
514 292 : ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
515 292 : CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
516 :
517 292 : IF (ec_env%do_ec_hfx) THEN
518 :
519 : ! kpoints and HFX not yet compatible
520 28 : IF (ec_env%do_kpoints) THEN
521 : CALL cp_abort(__LOCATION__, &
522 : "Energy correction methods with hybrid functionals "// &
523 0 : "and kpoints is not yet available.")
524 : END IF
525 :
526 : ! Hybrid functionals require same basis
527 28 : IF (ec_env%basis_inconsistent) THEN
528 : CALL cp_abort(__LOCATION__, &
529 : "Energy correction methods with hybrid functionals: "// &
530 : "correction and ground state need to use the same basis. "// &
531 0 : "Checked by comparing basis set names only.")
532 : END IF
533 :
534 : ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
535 28 : IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
536 0 : CALL cp_abort(__LOCATION__, "Need an ADMM input section for ADMM EC to work")
537 : END IF
538 :
539 28 : ec_env%reuse_hfx = .TRUE.
540 28 : IF (.NOT. do_hfx) ec_env%reuse_hfx = .FALSE.
541 28 : CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
542 28 : IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .FALSE.
543 28 : IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .FALSE.
544 :
545 28 : IF (.NOT. ec_env%reuse_hfx) THEN
546 12 : IF (ec_env%do_ec_admm) THEN
547 2 : basis_type = 'AUX_FIT'
548 : ELSE
549 10 : basis_type = 'ORB'
550 : END IF
551 : CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
552 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
553 12 : nelectron_total=nelectron_total)
554 : ELSE
555 16 : ec_env%x_data => qs_env%x_data
556 : END IF
557 : END IF
558 :
559 : ! Print information of the EC section
560 292 : CALL ec_write_input(ec_env)
561 :
562 : END IF
563 :
564 7742 : IF (dft_control%qs_control%do_almo_scf) THEN
565 66 : CALL almo_scf_env_create(qs_env)
566 : END IF
567 :
568 : ! see if we have atomic relativistic corrections
569 7742 : CALL get_qs_env(qs_env, rel_control=rel_control)
570 7742 : IF (rel_control%rel_method /= rel_none) THEN
571 16 : IF (rel_control%rel_transformation == rel_trans_atom) THEN
572 16 : nkind = SIZE(atomic_kind_set)
573 42 : DO ikind = 1, nkind
574 26 : NULLIFY (rtmat)
575 26 : CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
576 42 : IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
577 : END DO
578 : END IF
579 : END IF
580 :
581 7742 : END SUBROUTINE qs_init
582 :
583 : ! **************************************************************************************************
584 : !> \brief Initialize the qs environment (subsys)
585 : !> \param qs_env ...
586 : !> \param para_env ...
587 : !> \param subsys ...
588 : !> \param cell ...
589 : !> \param cell_ref ...
590 : !> \param use_ref_cell ...
591 : !> \param subsys_section ...
592 : !> \param silent ...
593 : !> \author Creation (22.05.2000,MK)
594 : ! **************************************************************************************************
595 7742 : SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
596 : silent)
597 :
598 : TYPE(qs_environment_type), POINTER :: qs_env
599 : TYPE(mp_para_env_type), POINTER :: para_env
600 : TYPE(qs_subsys_type), POINTER :: subsys
601 : TYPE(cell_type), POINTER :: cell, cell_ref
602 : LOGICAL, INTENT(in) :: use_ref_cell
603 : TYPE(section_vals_type), POINTER :: subsys_section
604 : LOGICAL, INTENT(in), OPTIONAL :: silent
605 :
606 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys'
607 :
608 : CHARACTER(len=2) :: element_symbol
609 : INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
610 : maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
611 : nelectron, ngauss, nkind, output_unit, sort_basis, tnadd_method
612 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
613 : INTEGER, DIMENSION(5) :: occ
614 7742 : INTEGER, DIMENSION(:), POINTER :: mo_index_range
615 : LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
616 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
617 : has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
618 : REAL(KIND=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
619 : rc, rcut, total_zeff_corr, &
620 : verlet_skin, zeff_correction
621 7742 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
622 : TYPE(cp_logger_type), POINTER :: logger
623 : TYPE(dft_control_type), POINTER :: dft_control
624 : TYPE(dftb_control_type), POINTER :: dftb_control
625 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
626 : TYPE(ewald_environment_type), POINTER :: ewald_env
627 : TYPE(ewald_pw_type), POINTER :: ewald_pw
628 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
629 : TYPE(gapw_control_type), POINTER :: gapw_control
630 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
631 : rhoin_basis, ri_aux_basis_set, &
632 : ri_hfx_basis, ri_xas_basis, &
633 : tmp_basis_set
634 : TYPE(harris_type), POINTER :: harris_env
635 : TYPE(local_rho_type), POINTER :: local_rho_set
636 : TYPE(lri_environment_type), POINTER :: lri_env
637 7742 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
638 7742 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
639 7742 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
640 : TYPE(mp2_type), POINTER :: mp2_env
641 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
642 7742 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
643 : TYPE(pw_env_type), POINTER :: pw_env
644 : TYPE(qs_control_type), POINTER :: qs_control
645 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
646 7742 : POINTER :: dftb_potential
647 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
648 : TYPE(qs_energy_type), POINTER :: energy
649 7742 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
650 : TYPE(qs_gcp_type), POINTER :: gcp_env
651 7742 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
652 : TYPE(qs_kind_type), POINTER :: qs_kind
653 : TYPE(qs_ks_env_type), POINTER :: ks_env
654 : TYPE(qs_wf_history_type), POINTER :: wf_history
655 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
656 7742 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
657 : TYPE(scf_control_type), POINTER :: scf_control
658 : TYPE(se_taper_type), POINTER :: se_taper
659 : TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
660 : ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
661 : pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
662 : xc_section
663 : TYPE(semi_empirical_control_type), POINTER :: se_control
664 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
665 : TYPE(xtb_control_type), POINTER :: xtb_control
666 :
667 7742 : CALL timeset(routineN, handle)
668 7742 : NULLIFY (logger)
669 7742 : logger => cp_get_default_logger()
670 7742 : output_unit = cp_logger_get_default_io_unit(logger)
671 :
672 7742 : be_silent = .FALSE.
673 7742 : IF (PRESENT(silent)) be_silent = silent
674 :
675 7742 : CALL cite_reference(cp2kqs2020)
676 :
677 : ! Initialise the Quickstep environment
678 7742 : NULLIFY (mos, se_taper)
679 7742 : NULLIFY (dft_control)
680 7742 : NULLIFY (energy)
681 7742 : NULLIFY (force)
682 7742 : NULLIFY (local_molecules)
683 7742 : NULLIFY (local_particles)
684 7742 : NULLIFY (scf_control)
685 7742 : NULLIFY (dft_section)
686 7742 : NULLIFY (et_coupling_section)
687 7742 : NULLIFY (ks_env)
688 7742 : NULLIFY (mos_last_converged)
689 7742 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
690 7742 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
691 7742 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
692 : ! reimplemented TDDFPT
693 7742 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
694 7742 : rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
695 :
696 : CALL qs_subsys_get(subsys, particle_set=particle_set, &
697 : qs_kind_set=qs_kind_set, &
698 : atomic_kind_set=atomic_kind_set, &
699 : molecule_set=molecule_set, &
700 7742 : molecule_kind_set=molecule_kind_set)
701 :
702 : ! Read the input section with the DFT control parameters
703 7742 : CALL read_dft_control(dft_control, dft_section)
704 :
705 : ! Set periodicity flag
706 30968 : dft_control%qs_control%periodicity = SUM(cell%perd)
707 :
708 : ! Read the input section with the Quickstep control parameters
709 7742 : CALL read_qs_section(dft_control%qs_control, qs_section)
710 :
711 : ! Print the Quickstep program banner (copyright and version number)
712 7742 : IF (.NOT. be_silent) THEN
713 7736 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
714 7736 : CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
715 5518 : SELECT CASE (method_id)
716 : CASE DEFAULT
717 5518 : CALL qs_header(iw)
718 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
719 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
720 1000 : CALL se_header(iw)
721 : CASE (do_method_dftb)
722 222 : CALL dftb_header(iw)
723 : CASE (do_method_xtb)
724 7736 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
725 50 : CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
726 : ELSE
727 946 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
728 946 : CALL xtb_header(iw, gfn_type)
729 : END IF
730 : END SELECT
731 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
732 7736 : "PRINT%PROGRAM_BANNER")
733 : END IF
734 :
735 7742 : IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
736 0 : CPABORT("SCCS is not yet implemented with GAPW")
737 : END IF
738 7742 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
739 7742 : IF (do_kpoints) THEN
740 : ! reset some of the settings for wfn extrapolation for kpoints
741 198 : SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
742 : CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, &
743 : wfi_gext_proj_nr, wfi_gext_proj_qtr_nr)
744 : CALL cp_warn(__LOCATION__, "Linear WFN-based extrapolation methods are not "// &
745 0 : "implemented for k-points. Switching to USE_PREV_WF.")
746 198 : dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
747 : END SELECT
748 : END IF
749 :
750 : ! Check if any kind of electron transfer calculation has to be performed
751 7742 : CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
752 7742 : dft_control%qs_control%et_coupling_calc = .FALSE.
753 7742 : IF (my_ival == do_et_ddapc) THEN
754 0 : et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
755 0 : dft_control%qs_control%et_coupling_calc = .TRUE.
756 0 : dft_control%qs_control%ddapc_restraint = .TRUE.
757 0 : CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
758 : END IF
759 :
760 7742 : CALL read_mgrid_section(dft_control%qs_control, dft_section)
761 :
762 : ! Reimplemented TDDFPT
763 7742 : CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
764 :
765 : ! RIXS
766 7742 : CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
767 7742 : IF (qs_env%do_rixs) THEN
768 16 : CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
769 : END IF
770 :
771 : ! Create relativistic control section
772 : BLOCK
773 : TYPE(rel_control_type), POINTER :: rel_control
774 7742 : ALLOCATE (rel_control)
775 7742 : CALL rel_c_create(rel_control)
776 7742 : CALL rel_c_read_parameters(rel_control, dft_section)
777 7742 : CALL set_qs_env(qs_env, rel_control=rel_control)
778 : END BLOCK
779 :
780 : ! Read DFTB parameter files
781 7742 : IF (dft_control%qs_control%method_id == do_method_dftb) THEN
782 222 : NULLIFY (ewald_env, ewald_pw, dftb_potential)
783 222 : dftb_control => dft_control%qs_control%dftb_control
784 : CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
785 222 : subsys_section=subsys_section, para_env=para_env)
786 222 : CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
787 : ! check for Ewald
788 222 : IF (dftb_control%do_ewald) THEN
789 1888 : ALLOCATE (ewald_env)
790 118 : CALL ewald_env_create(ewald_env, para_env)
791 118 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
792 118 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
793 118 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
794 118 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
795 118 : CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
796 118 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
797 118 : ALLOCATE (ewald_pw)
798 118 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
799 118 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
800 : END IF
801 7520 : ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
802 : ! Read xTB parameter file
803 1000 : xtb_control => dft_control%qs_control%xtb_control
804 1000 : CALL get_qs_env(qs_env, nkind=nkind)
805 1000 : IF (xtb_control%do_tblite) THEN
806 : ! put geometry to tblite
807 50 : CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
808 : ! select tblite method
809 50 : CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
810 : !set up wave function
811 50 : CALL tb_init_wf(qs_env%tb_tblite)
812 : !get basis set
813 184 : DO ikind = 1, nkind
814 134 : qs_kind => qs_kind_set(ikind)
815 : ! Setup proper xTB parameters
816 134 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
817 134 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
818 : ! Set default parameters
819 134 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
820 :
821 134 : NULLIFY (tmp_basis_set)
822 134 : CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
823 134 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
824 134 : CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
825 :
826 : !setting the potential for the computation
827 134 : zeff_correction = 0.0_dp
828 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
829 854 : zeff=REAL(SUM(occ), dp), zeff_correction=zeff_correction)
830 : END DO
831 : ELSE
832 950 : NULLIFY (ewald_env, ewald_pw)
833 3058 : DO ikind = 1, nkind
834 2108 : qs_kind => qs_kind_set(ikind)
835 : ! Setup proper xTB parameters
836 2108 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
837 2108 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
838 : ! Set default parameters
839 2108 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
840 2108 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
841 : CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
842 : xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
843 2108 : para_env)
844 : ! set dependent parameters
845 2108 : CALL xtb_parameters_set(qs_kind%xtb_parameter)
846 : ! Generate basis set
847 2108 : NULLIFY (tmp_basis_set)
848 2108 : IF (qs_kind%xtb_parameter%z == 1) THEN
849 : ! special case hydrogen
850 456 : ngauss = xtb_control%h_sto_ng
851 : ELSE
852 1652 : ngauss = xtb_control%sto_ng
853 : END IF
854 2108 : IF (qs_kind%xtb_parameter%defined) THEN
855 2106 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
856 2106 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
857 : ELSE
858 2 : CALL set_qs_kind(qs_kind, ghost=.TRUE.)
859 2 : IF (ASSOCIATED(qs_kind%all_potential)) THEN
860 2 : DEALLOCATE (qs_kind%all_potential%elec_conf)
861 2 : DEALLOCATE (qs_kind%all_potential)
862 : END IF
863 : END IF
864 : ! potential
865 3058 : IF (qs_kind%xtb_parameter%defined) THEN
866 2106 : zeff_correction = 0.0_dp
867 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
868 2106 : zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
869 2106 : CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
870 2106 : ccore = qs_kind%xtb_parameter%zeff*SQRT((alpha/pi)**3)
871 2106 : CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
872 2106 : qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
873 : END IF
874 : END DO
875 : !
876 : ! set repulsive potential range
877 : !
878 3800 : ALLOCATE (xtb_control%rcpair(nkind, nkind))
879 950 : CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
880 : ! check for Ewald
881 950 : IF (xtb_control%do_ewald) THEN
882 2944 : ALLOCATE (ewald_env)
883 184 : CALL ewald_env_create(ewald_env, para_env)
884 184 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
885 184 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
886 184 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
887 184 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
888 184 : IF (gfn_type == 0) THEN
889 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
890 34 : silent=silent, pset="EEQ")
891 : ELSE
892 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
893 150 : silent=silent)
894 : END IF
895 184 : ALLOCATE (ewald_pw)
896 184 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
897 184 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
898 : END IF
899 : END IF
900 : END IF
901 : ! lri or ri env initialization
902 7742 : lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
903 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
904 7742 : dft_control%qs_control%lri_optbas .OR. &
905 : dft_control%qs_control%method_id == do_method_rigpw) THEN
906 48 : CALL lri_env_init(lri_env, lri_section)
907 48 : CALL set_qs_env(qs_env, lri_env=lri_env)
908 : END IF
909 :
910 : ! Check basis and fill in missing parts
911 7742 : CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
912 :
913 : ! Check that no all-electron potential is present if GPW or GAPW_XC
914 7742 : CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
915 : IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
916 7742 : (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
917 : (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
918 4466 : IF (all_potential_present) THEN
919 0 : CPABORT("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
920 : END IF
921 : END IF
922 :
923 : ! Check that no cneo potential is present if not GAPW
924 7742 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
925 7742 : IF (cneo_potential_present .AND. &
926 : dft_control%qs_control%method_id /= do_method_gapw) THEN
927 0 : CPABORT("CNEO calculations require GAPW method")
928 : END IF
929 :
930 : ! DFT+U
931 7742 : CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
932 :
933 7742 : IF (dft_control%do_admm) THEN
934 : ! Check if ADMM basis is available
935 502 : CALL get_qs_env(qs_env, nkind=nkind)
936 1430 : DO ikind = 1, nkind
937 928 : NULLIFY (aux_fit_basis)
938 928 : qs_kind => qs_kind_set(ikind)
939 928 : CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
940 1430 : IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
941 : ! AUX_FIT basis set is not available
942 0 : CPABORT("AUX_FIT basis set is not defined. ")
943 : END IF
944 : END DO
945 : END IF
946 :
947 7742 : lribas = .FALSE.
948 7742 : e1terms = .FALSE.
949 7742 : IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
950 40 : lribas = .TRUE.
951 40 : CALL get_qs_env(qs_env, lri_env=lri_env)
952 40 : e1terms = lri_env%exact_1c_terms
953 : END IF
954 7742 : IF (dft_control%qs_control%do_kg) THEN
955 66 : CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
956 66 : IF (tnadd_method == kg_tnadd_embed_ri) lribas = .TRUE.
957 : END IF
958 7740 : IF (lribas) THEN
959 : ! Check if LRI_AUX basis is available, auto-generate if needed
960 42 : CALL get_qs_env(qs_env, nkind=nkind)
961 122 : DO ikind = 1, nkind
962 80 : NULLIFY (lri_aux_basis)
963 80 : qs_kind => qs_kind_set(ikind)
964 80 : CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
965 122 : IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
966 : ! LRI_AUX basis set is not yet loaded
967 : CALL cp_warn(__LOCATION__, "Automatic Generation of LRI_AUX basis. "// &
968 18 : "This is experimental code.")
969 : ! Generate a default basis
970 18 : CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
971 18 : CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
972 : END IF
973 : END DO
974 : END IF
975 :
976 7742 : CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
977 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
978 7742 : l_val=do_rpa_ri_exx)
979 7742 : IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
980 108 : CALL get_qs_env(qs_env, nkind=nkind)
981 108 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
982 290 : DO ikind = 1, nkind
983 182 : NULLIFY (ri_hfx_basis)
984 182 : qs_kind => qs_kind_set(ikind)
985 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
986 182 : basis_type="RI_HFX")
987 7924 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
988 178 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
989 178 : IF (dft_control%do_admm) THEN
990 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
991 58 : basis_type="AUX_FIT", basis_sort=sort_basis)
992 : ELSE
993 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
994 120 : basis_sort=sort_basis)
995 : END IF
996 178 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
997 : END IF
998 : END DO
999 : END IF
1000 :
1001 7742 : IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1002 : ! Check if RI_HXC basis is available, auto-generate if needed
1003 2 : CALL get_qs_env(qs_env, nkind=nkind)
1004 4 : DO ikind = 1, nkind
1005 2 : NULLIFY (ri_hfx_basis)
1006 2 : qs_kind => qs_kind_set(ikind)
1007 2 : CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1008 4 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1009 : ! Generate a default basis
1010 2 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1011 2 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1012 : END IF
1013 : END DO
1014 : END IF
1015 :
1016 : ! Harris method
1017 7742 : NULLIFY (harris_env)
1018 : CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1019 7742 : l_val=qs_env%harris_method)
1020 7742 : harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1021 7742 : CALL harris_env_create(qs_env, harris_env, harris_section)
1022 7742 : CALL set_qs_env(qs_env, harris_env=harris_env)
1023 : !
1024 7742 : IF (qs_env%harris_method) THEN
1025 8 : CALL get_qs_env(qs_env, nkind=nkind)
1026 : ! Check if RI_HXC basis is available, auto-generate if needed
1027 30 : DO ikind = 1, nkind
1028 22 : NULLIFY (tmp_basis_set)
1029 22 : qs_kind => qs_kind_set(ikind)
1030 22 : CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1031 30 : IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1032 : ! Generate a default basis
1033 22 : CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1034 22 : IF (qs_env%harris_env%density_source == hden_atomic) THEN
1035 22 : CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1036 22 : CALL deallocate_gto_basis_set(tmp_basis_set)
1037 : ELSE
1038 0 : rhoin_basis => tmp_basis_set
1039 : END IF
1040 22 : CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1041 : END IF
1042 : END DO
1043 : END IF
1044 :
1045 7742 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1046 7742 : CALL section_vals_get(mp2_section, explicit=mp2_present)
1047 7742 : IF (mp2_present) THEN
1048 :
1049 : ! basis should be sorted for imaginary time RPA/GW
1050 474 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1051 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1052 474 : l_val=do_wfc_im_time)
1053 :
1054 474 : IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1055 : CALL cp_warn(__LOCATION__, &
1056 10 : "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1057 : END IF
1058 :
1059 : ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1060 474 : CALL mp2_env_create(qs_env%mp2_env)
1061 474 : CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1062 474 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1063 474 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1064 474 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1065 474 : IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1066 1276 : DO ikind = 1, nkind
1067 840 : NULLIFY (ri_aux_basis_set)
1068 840 : qs_kind => qs_kind_set(ikind)
1069 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1070 840 : basis_type="RI_AUX")
1071 1314 : IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1072 : ! RI_AUX basis set is not yet loaded
1073 : ! Generate a default basis
1074 8 : CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1075 8 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1076 : ! Add a flag, which allows to check if the basis was generated
1077 : ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1078 8 : qs_env%mp2_env%ri_aux_auto_generated = .TRUE.
1079 : END IF
1080 : END DO
1081 : END IF
1082 :
1083 : END IF
1084 :
1085 7742 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1086 : ! Check if RI_XAS basis is given, auto-generate if not
1087 66 : CALL get_qs_env(qs_env, nkind=nkind)
1088 172 : DO ikind = 1, nkind
1089 106 : NULLIFY (ri_xas_basis)
1090 106 : qs_kind => qs_kind_set(ikind)
1091 106 : CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
1092 7848 : IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1093 : ! Generate a default basis
1094 102 : CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1095 102 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1096 : END IF
1097 : END DO
1098 : END IF
1099 :
1100 : ! Initialize the spherical harmonics and the orbital transformation matrices
1101 7742 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1102 :
1103 : ! CNEO nuclear basis contributes to GAPW rho0
1104 7742 : IF (cneo_potential_present) THEN
1105 8 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1106 8 : maxlgto = MAX(maxlgto, maxlgto_nuc)
1107 : END IF
1108 7742 : lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1109 7742 : IF (lmax_sphere < 0) THEN
1110 7618 : lmax_sphere = 2*maxlgto
1111 7618 : dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1112 : END IF
1113 7742 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1114 46 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1115 : !take maxlgto from lri basis if larger (usually)
1116 46 : maxlgto = MAX(maxlgto, maxlgto_lri)
1117 7696 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1118 2 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1119 2 : maxlgto = MAX(maxlgto, maxlgto_lri)
1120 : END IF
1121 7742 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1122 : !done as a precaution
1123 66 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1124 66 : maxlgto = MAX(maxlgto, maxlgto_lri)
1125 : END IF
1126 7742 : maxl = MAX(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1127 :
1128 7742 : CALL init_orbital_pointers(maxl)
1129 :
1130 7742 : CALL init_spherical_harmonics(maxl, 0)
1131 :
1132 : ! Initialise the qs_kind_set
1133 7742 : CALL init_qs_kind_set(qs_kind_set)
1134 :
1135 : ! Initialise GAPW soft basis and projectors
1136 7742 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1137 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1138 1162 : qs_control => dft_control%qs_control
1139 1162 : CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1140 : END IF
1141 :
1142 : ! Initialise CNEO nuclear soft basis
1143 7742 : IF (cneo_potential_present) THEN
1144 8 : CALL init_cneo_basis_set(qs_kind_set, qs_control)
1145 : END IF
1146 :
1147 : ! Initialize the pretabulation for the calculation of the
1148 : ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1149 7742 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1150 7742 : maxl = MAX(3*maxlgto + 1, 0)
1151 7742 : CALL init_md_ftable(maxl)
1152 :
1153 : ! Initialize the atomic interaction radii
1154 7742 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1155 : !
1156 7742 : IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1157 1000 : IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1158 : ! cutoff radius
1159 950 : CALL get_qs_env(qs_env, nkind=nkind)
1160 3058 : DO ikind = 1, nkind
1161 2108 : qs_kind => qs_kind_set(ikind)
1162 3058 : IF (qs_kind%xtb_parameter%defined) THEN
1163 2106 : CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1164 2106 : rcut = xtb_control%coulomb_sr_cut
1165 2106 : fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1166 2106 : fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1167 2106 : rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
1168 2106 : qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
1169 : ELSE
1170 2 : qs_kind%xtb_parameter%rcut = 0.0_dp
1171 : END IF
1172 : END DO
1173 : END IF
1174 : END IF
1175 :
1176 7742 : IF (.NOT. be_silent) THEN
1177 7736 : CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1178 7736 : CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1179 7736 : CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1180 7736 : CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1181 7736 : CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1182 7736 : CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1183 7736 : CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1184 7736 : CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1185 : END IF
1186 :
1187 : ! Distribute molecules and atoms using the new data structures
1188 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1189 : particle_set=particle_set, &
1190 : local_particles=local_particles, &
1191 : molecule_kind_set=molecule_kind_set, &
1192 : molecule_set=molecule_set, &
1193 : local_molecules=local_molecules, &
1194 7742 : force_env_section=qs_env%input)
1195 :
1196 : ! SCF parameters
1197 224518 : ALLOCATE (scf_control)
1198 : ! set (non)-self consistency
1199 7742 : IF (dft_control%qs_control%dftb) THEN
1200 222 : scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1201 : END IF
1202 7742 : IF (dft_control%qs_control%xtb) THEN
1203 1000 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1204 50 : scf_control%non_selfconsistent = .FALSE.
1205 : ELSE
1206 950 : scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1207 : END IF
1208 : END IF
1209 7742 : IF (qs_env%harris_method) THEN
1210 8 : scf_control%non_selfconsistent = .TRUE.
1211 : END IF
1212 7742 : CALL scf_c_create(scf_control)
1213 7742 : CALL scf_c_read_parameters(scf_control, dft_section)
1214 :
1215 : ! Allocate the data structure for Quickstep energies
1216 7742 : CALL allocate_qs_energy(energy)
1217 :
1218 : ! Check for orthogonal basis
1219 7742 : has_unit_metric = .FALSE.
1220 7742 : IF (dft_control%qs_control%semi_empirical) THEN
1221 1000 : IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
1222 : END IF
1223 7742 : IF (dft_control%qs_control%dftb) THEN
1224 222 : IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
1225 : END IF
1226 7742 : CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1227 :
1228 : ! Activate the interpolation
1229 : CALL wfi_create(wf_history, &
1230 : interpolation_method_nr= &
1231 : dft_control%qs_control%wf_interpolation_method_nr, &
1232 : extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1233 7742 : has_unit_metric=has_unit_metric)
1234 :
1235 : ! Set the current Quickstep environment
1236 : CALL set_qs_env(qs_env=qs_env, &
1237 : scf_control=scf_control, &
1238 7742 : wf_history=wf_history)
1239 :
1240 : CALL qs_subsys_set(subsys, &
1241 : cell_ref=cell_ref, &
1242 : use_ref_cell=use_ref_cell, &
1243 : energy=energy, &
1244 7742 : force=force)
1245 :
1246 7742 : CALL get_qs_env(qs_env, ks_env=ks_env)
1247 7742 : CALL set_ks_env(ks_env, dft_control=dft_control)
1248 :
1249 : CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1250 7742 : local_particles=local_particles, cell=cell)
1251 :
1252 7742 : CALL distribution_1d_release(local_particles)
1253 7742 : CALL distribution_1d_release(local_molecules)
1254 7742 : CALL wfi_release(wf_history)
1255 :
1256 : CALL get_qs_env(qs_env=qs_env, &
1257 : atomic_kind_set=atomic_kind_set, &
1258 : dft_control=dft_control, &
1259 7742 : scf_control=scf_control)
1260 :
1261 : ! Decide what conditions need mo_derivs
1262 : ! right now, this only appears to be OT
1263 7742 : IF (dft_control%qs_control%do_ls_scf .OR. &
1264 : dft_control%qs_control%do_almo_scf) THEN
1265 408 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1266 : ELSE
1267 7334 : IF (scf_control%use_ot) THEN
1268 2168 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.TRUE.)
1269 : ELSE
1270 5166 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1271 : END IF
1272 : END IF
1273 :
1274 : ! XXXXXXX this is backwards XXXXXXXX
1275 7742 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1276 50 : IF (.NOT. scf_control%smear%do_smear) THEN
1277 : ! set tblite default smearing
1278 28 : scf_control%smear%do_smear = .TRUE.
1279 28 : scf_control%smear%method = smear_fermi_dirac
1280 28 : scf_control%smear%electronic_temperature = 300._dp/kelvin
1281 28 : scf_control%smear%eps_fermi_dirac = 1.E-6_dp
1282 : END IF
1283 : END IF
1284 7742 : dft_control%smear = scf_control%smear%do_smear
1285 :
1286 : ! Periodic efield needs equal occupation and orbital gradients
1287 7742 : IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1288 6520 : IF (dft_control%apply_period_efield) THEN
1289 30 : CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1290 30 : IF (.NOT. orb_gradient) THEN
1291 : CALL cp_abort(__LOCATION__, "Periodic Efield needs orbital gradient and direct optimization."// &
1292 0 : " Use the OT optimization method.")
1293 : END IF
1294 30 : IF (dft_control%smear) THEN
1295 : CALL cp_abort(__LOCATION__, "Periodic Efield needs equal occupation numbers."// &
1296 0 : " Smearing option is not possible.")
1297 : END IF
1298 : END IF
1299 : END IF
1300 :
1301 : ! Initialize the GAPW local densities and potentials
1302 7742 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1303 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1304 : ! Allocate and initialize the set of atomic densities
1305 1162 : NULLIFY (rho_atom_set)
1306 1162 : gapw_control => dft_control%qs_control%gapw_control
1307 1162 : CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1308 1162 : CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1309 1162 : IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1310 1012 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1311 : ! Allocate and initialize the compensation density rho0
1312 1012 : CALL init_rho0(local_rho_set, qs_env, gapw_control)
1313 : ! Allocate and Initialize the local coulomb term
1314 1012 : CALL init_coulomb_local(qs_env%hartree_local, natom)
1315 : END IF
1316 : ! NLCC
1317 1162 : CALL init_gapw_nlcc(qs_kind_set)
1318 : ! Accurate XC integration
1319 1162 : IF (gapw_control%accurate_xcint) THEN
1320 152 : CPASSERT(.NOT. ASSOCIATED(gapw_control%aw))
1321 152 : CALL get_qs_env(qs_env, nkind=nkind)
1322 456 : ALLOCATE (gapw_control%aw(nkind))
1323 152 : alpha = gapw_control%aweights
1324 464 : DO ikind = 1, nkind
1325 312 : qs_kind => qs_kind_set(ikind)
1326 312 : CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1327 464 : IF (paw_atom) THEN
1328 308 : gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1329 : ELSE
1330 4 : gapw_control%aw(ikind) = 0.0_dp
1331 : END IF
1332 : END DO
1333 : END IF
1334 6580 : ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1335 : ! allocate local ri environment
1336 : ! nothing to do here?
1337 6540 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1338 : ! allocate ri environment
1339 : ! nothing to do here?
1340 6538 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1341 1000 : NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1342 1000 : natom = SIZE(particle_set)
1343 1000 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1344 1000 : se_control => dft_control%qs_control%se_control
1345 :
1346 : ! Make the cutoff radii choice a bit smarter
1347 1000 : CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1348 :
1349 1998 : SELECT CASE (dft_control%qs_control%method_id)
1350 : CASE DEFAULT
1351 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1352 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1353 : ! Neighbor lists have to be MAX(interaction range, orbital range)
1354 : ! set new kind radius
1355 1000 : CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1356 : END SELECT
1357 : ! Initialize to zero the max multipole to treat in the EWALD scheme..
1358 1000 : se_control%max_multipole = do_multipole_none
1359 : ! check for Ewald
1360 1000 : IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1361 512 : ALLOCATE (ewald_env)
1362 32 : CALL ewald_env_create(ewald_env, para_env)
1363 32 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1364 32 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1365 32 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1366 : print_section => section_vals_get_subs_vals(qs_env%input, &
1367 32 : "PRINT%GRID_INFORMATION")
1368 32 : CALL read_ewald_section(ewald_env, ewald_section)
1369 : ! Create ewald grids
1370 32 : ALLOCATE (ewald_pw)
1371 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1372 32 : print_section=print_section)
1373 : ! Initialize ewald grids
1374 32 : CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1375 : ! Setup the nonbond environment (real space part of Ewald)
1376 32 : CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1377 : ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1378 32 : IF (se_control%do_ewald) THEN
1379 30 : CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1380 : END IF
1381 : CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1382 32 : r_val=verlet_skin)
1383 32 : ALLOCATE (se_nonbond_env)
1384 : CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.TRUE., &
1385 : do_electrostatics=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1386 32 : ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.FALSE.)
1387 : ! Create and Setup NDDO multipole environment
1388 32 : CALL nddo_mpole_setup(se_nddo_mpole, natom)
1389 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1390 32 : se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1391 : ! Handle the residual integral part 1/R^3
1392 : CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1393 32 : dft_control%qs_control%method_id)
1394 : END IF
1395 : ! Taper function
1396 : CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1397 : se_control%taper_cou, se_control%range_cou, &
1398 : se_control%taper_exc, se_control%range_exc, &
1399 : se_control%taper_scr, se_control%range_scr, &
1400 1000 : se_control%taper_lrc, se_control%range_lrc)
1401 1000 : CALL set_qs_env(qs_env, se_taper=se_taper)
1402 : ! Store integral environment
1403 1000 : CALL semi_empirical_si_create(se_store_int_env, se_section)
1404 1000 : CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1405 : END IF
1406 :
1407 : ! Initialize possible dispersion parameters
1408 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1409 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1410 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1411 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1412 7742 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1413 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1414 27600 : ALLOCATE (dispersion_env)
1415 5520 : NULLIFY (xc_section)
1416 5520 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1417 5520 : CALL qs_dispersion_env_set(dispersion_env, xc_section)
1418 5520 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1419 114 : NULLIFY (pp_section)
1420 114 : pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1421 114 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1422 5406 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1423 46 : NULLIFY (nl_section)
1424 46 : nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1425 46 : CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1426 : END IF
1427 5520 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1428 2222 : ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1429 1110 : ALLOCATE (dispersion_env)
1430 : ! set general defaults
1431 : dispersion_env%doabc = .FALSE.
1432 : dispersion_env%c9cnst = .FALSE.
1433 : dispersion_env%lrc = .FALSE.
1434 : dispersion_env%srb = .FALSE.
1435 : dispersion_env%verbose = .FALSE.
1436 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1437 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1438 : dispersion_env%d3_exclude_pair)
1439 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1440 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1441 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1442 222 : IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1443 14 : dispersion_env%type = xc_vdw_fun_pairpot
1444 14 : dispersion_env%pp_type = vdw_pairpot_dftd3
1445 14 : dispersion_env%eps_cn = dftb_control%epscn
1446 14 : dispersion_env%s6 = dftb_control%sd3(1)
1447 14 : dispersion_env%sr6 = dftb_control%sd3(2)
1448 14 : dispersion_env%s8 = dftb_control%sd3(3)
1449 : dispersion_env%domol = .FALSE.
1450 14 : dispersion_env%kgc8 = 0._dp
1451 14 : dispersion_env%rc_disp = dftb_control%rcdisp
1452 14 : dispersion_env%exp_pre = 0._dp
1453 14 : dispersion_env%scaling = 0._dp
1454 14 : dispersion_env%nd3_exclude_pair = 0
1455 14 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1456 14 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1457 208 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1458 2 : dispersion_env%type = xc_vdw_fun_pairpot
1459 2 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1460 2 : dispersion_env%eps_cn = dftb_control%epscn
1461 2 : dispersion_env%s6 = dftb_control%sd3bj(1)
1462 2 : dispersion_env%a1 = dftb_control%sd3bj(2)
1463 2 : dispersion_env%s8 = dftb_control%sd3bj(3)
1464 2 : dispersion_env%a2 = dftb_control%sd3bj(4)
1465 : dispersion_env%domol = .FALSE.
1466 2 : dispersion_env%kgc8 = 0._dp
1467 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1468 2 : dispersion_env%exp_pre = 0._dp
1469 2 : dispersion_env%scaling = 0._dp
1470 2 : dispersion_env%nd3_exclude_pair = 0
1471 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1472 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1473 206 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1474 2 : dispersion_env%type = xc_vdw_fun_pairpot
1475 2 : dispersion_env%pp_type = vdw_pairpot_dftd2
1476 2 : dispersion_env%exp_pre = dftb_control%exp_pre
1477 2 : dispersion_env%scaling = dftb_control%scaling
1478 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1479 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1480 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1481 : ELSE
1482 204 : dispersion_env%type = xc_vdw_fun_none
1483 : END IF
1484 222 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1485 2000 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1486 1000 : IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1487 4750 : ALLOCATE (dispersion_env)
1488 : ! set general defaults
1489 : dispersion_env%doabc = .FALSE.
1490 : dispersion_env%c9cnst = .FALSE.
1491 : dispersion_env%lrc = .FALSE.
1492 : dispersion_env%srb = .FALSE.
1493 : dispersion_env%verbose = .FALSE.
1494 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1495 : dispersion_env%r0ab, dispersion_env%rcov, &
1496 : dispersion_env%r2r4, dispersion_env%cn, &
1497 : dispersion_env%cnkind, dispersion_env%cnlist, &
1498 : dispersion_env%d3_exclude_pair)
1499 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1500 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1501 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1502 950 : dispersion_env%type = xc_vdw_fun_pairpot
1503 950 : dispersion_env%eps_cn = xtb_control%epscn
1504 950 : dispersion_env%s6 = xtb_control%s6
1505 950 : dispersion_env%s8 = xtb_control%s8
1506 950 : dispersion_env%a1 = xtb_control%a1
1507 950 : dispersion_env%a2 = xtb_control%a2
1508 : dispersion_env%domol = .FALSE.
1509 950 : dispersion_env%kgc8 = 0._dp
1510 950 : dispersion_env%rc_disp = xtb_control%rcdisp
1511 950 : dispersion_env%rc_d4 = xtb_control%rcdisp
1512 950 : dispersion_env%exp_pre = 0._dp
1513 950 : dispersion_env%scaling = 0._dp
1514 950 : dispersion_env%nd3_exclude_pair = 0
1515 950 : dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1516 : !
1517 1260 : SELECT CASE (xtb_control%vdw_type)
1518 : CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1519 310 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1520 310 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1521 310 : IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1522 : CASE (xtb_vdw_type_d4)
1523 640 : dispersion_env%pp_type = vdw_pairpot_dftd4
1524 640 : dispersion_env%ref_functional = "none"
1525 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1526 640 : dispersion_env, para_env=para_env)
1527 640 : dispersion_env%cnfun = 2
1528 : CASE DEFAULT
1529 950 : CPABORT("vdw type")
1530 : END SELECT
1531 950 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1532 : END IF
1533 1000 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1534 5000 : ALLOCATE (dispersion_env)
1535 : ! set general defaults
1536 : dispersion_env%doabc = .FALSE.
1537 : dispersion_env%c9cnst = .FALSE.
1538 : dispersion_env%lrc = .FALSE.
1539 : dispersion_env%srb = .FALSE.
1540 : dispersion_env%verbose = .FALSE.
1541 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1542 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1543 : dispersion_env%d3_exclude_pair)
1544 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1545 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1546 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1547 1000 : IF (se_control%dispersion) THEN
1548 6 : dispersion_env%type = xc_vdw_fun_pairpot
1549 6 : dispersion_env%pp_type = vdw_pairpot_dftd3
1550 6 : dispersion_env%eps_cn = se_control%epscn
1551 6 : dispersion_env%s6 = se_control%sd3(1)
1552 6 : dispersion_env%sr6 = se_control%sd3(2)
1553 6 : dispersion_env%s8 = se_control%sd3(3)
1554 : dispersion_env%domol = .FALSE.
1555 6 : dispersion_env%kgc8 = 0._dp
1556 6 : dispersion_env%rc_disp = se_control%rcdisp
1557 6 : dispersion_env%exp_pre = 0._dp
1558 6 : dispersion_env%scaling = 0._dp
1559 6 : dispersion_env%nd3_exclude_pair = 0
1560 6 : dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1561 6 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1562 : ELSE
1563 994 : dispersion_env%type = xc_vdw_fun_none
1564 : END IF
1565 1000 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1566 : END IF
1567 :
1568 : ! Initialize possible geomertical counterpoise correction potential
1569 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1570 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1571 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1572 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1573 7742 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1574 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1575 5520 : ALLOCATE (gcp_env)
1576 5520 : NULLIFY (xc_section)
1577 5520 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1578 5520 : CALL qs_gcp_env_set(gcp_env, xc_section)
1579 5520 : CALL qs_gcp_init(qs_env, gcp_env)
1580 5520 : CALL set_qs_env(qs_env, gcp_env=gcp_env)
1581 : END IF
1582 :
1583 : ! Allocate the MO data types
1584 7742 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1585 :
1586 : ! The total number of electrons
1587 7742 : nelectron = nelectron - dft_control%charge
1588 :
1589 7742 : IF (dft_control%multiplicity == 0) THEN
1590 6492 : IF (MODULO(nelectron, 2) == 0) THEN
1591 6013 : dft_control%multiplicity = 1
1592 : ELSE
1593 479 : dft_control%multiplicity = 2
1594 : END IF
1595 : END IF
1596 :
1597 7742 : multiplicity = dft_control%multiplicity
1598 :
1599 7742 : IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1600 0 : CPABORT("nspins should be 1 or 2 for the time being ...")
1601 : END IF
1602 :
1603 7742 : IF ((MODULO(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1604 12 : IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1605 0 : CPABORT("Use the LSD option for an odd number of electrons")
1606 : END IF
1607 : END IF
1608 :
1609 : ! The transition potential method to calculate XAS needs LSD
1610 7742 : IF (dft_control%do_xas_calculation) THEN
1611 42 : IF (dft_control%nspins == 1) THEN
1612 0 : CPABORT("Use the LSD option for XAS with transition potential")
1613 : END IF
1614 : END IF
1615 :
1616 : ! assigning the number of states per spin initial version, not yet very
1617 : ! general. Should work for an even number of electrons and a single
1618 : ! additional electron this set of options that requires full matrices,
1619 : ! however, makes things a bit ugly right now.... we try to make a
1620 : ! distinction between the number of electrons per spin and the number of
1621 : ! MOs per spin this should allow the use of fractional occupations later on
1622 7742 : IF (dft_control%qs_control%ofgpw) THEN
1623 :
1624 0 : IF (dft_control%nspins == 1) THEN
1625 0 : maxocc = nelectron
1626 0 : nelectron_spin(1) = nelectron
1627 0 : nelectron_spin(2) = 0
1628 0 : n_mo(1) = 1
1629 0 : n_mo(2) = 0
1630 : ELSE
1631 0 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1632 0 : CPABORT("LSD: try to use a different multiplicity")
1633 : END IF
1634 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1635 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1636 0 : IF (nelectron_spin(1) < 0) THEN
1637 0 : CPABORT("LSD: too few electrons for this multiplicity")
1638 : END IF
1639 0 : maxocc = MAXVAL(nelectron_spin)
1640 0 : n_mo(1) = MIN(nelectron_spin(1), 1)
1641 0 : n_mo(2) = MIN(nelectron_spin(2), 1)
1642 : END IF
1643 :
1644 : ELSE
1645 :
1646 7742 : IF (dft_control%nspins == 1) THEN
1647 6097 : maxocc = 2.0_dp
1648 6097 : nelectron_spin(1) = nelectron
1649 6097 : nelectron_spin(2) = 0
1650 6097 : IF (MODULO(nelectron, 2) == 0) THEN
1651 6085 : n_mo(1) = nelectron/2
1652 : ELSE
1653 12 : n_mo(1) = INT(nelectron/2._dp) + 1
1654 : END IF
1655 6097 : n_mo(2) = 0
1656 : ELSE
1657 1645 : maxocc = 1.0_dp
1658 :
1659 : ! The simplist spin distribution is written here. Special cases will
1660 : ! need additional user input
1661 1645 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1662 0 : CPABORT("LSD: try to use a different multiplicity")
1663 : END IF
1664 :
1665 1645 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1666 1645 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1667 :
1668 1645 : IF (nelectron_spin(2) < 0) THEN
1669 0 : CPABORT("LSD: too few electrons for this multiplicity")
1670 : END IF
1671 :
1672 1645 : n_mo(1) = nelectron_spin(1)
1673 1645 : n_mo(2) = nelectron_spin(2)
1674 :
1675 : END IF
1676 :
1677 : END IF
1678 :
1679 : ! Read the total_zeff_corr here [SGh]
1680 7742 : CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1681 : ! store it in qs_env
1682 7742 : qs_env%total_zeff_corr = total_zeff_corr
1683 :
1684 : ! Store the number of electrons once and for all
1685 : CALL qs_subsys_set(subsys, &
1686 : nelectron_total=nelectron, &
1687 7742 : nelectron_spin=nelectron_spin)
1688 :
1689 : ! Ensure that all orbitals requested for printout are added even
1690 : ! if the keyword ADDED_MOS was not specified or set properly
1691 7742 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
1692 7742 : CPASSERT(ASSOCIATED(mo_index_range))
1693 7778 : IF (ALL(mo_index_range > 0)) THEN
1694 18 : IF (mo_index_range(1) > mo_index_range(2)) THEN
1695 : CALL cp_abort(__LOCATION__, &
1696 : "The upper orbital index ("// &
1697 : TRIM(ADJUSTL(cp_to_string(mo_index_range(2))))// &
1698 : ") of the MO_INDEX_RANGE should be equal or larger "// &
1699 : "than the lower orbital index ("// &
1700 : TRIM(ADJUSTL(cp_to_string(mo_index_range(1))))// &
1701 0 : ") for printout.")
1702 : END IF
1703 : ! Adapt ADDED_MOS automatically if needed for printout
1704 18 : IF (.NOT. scf_control%use_ot) THEN
1705 : scf_control%added_mos(1) = MIN(MAX(scf_control%added_mos(1), &
1706 : mo_index_range(2) - n_mo(1)), &
1707 12 : n_ao - n_mo(1))
1708 12 : IF (dft_control%nspins == 2) THEN
1709 : scf_control%added_mos(2) = MIN(MAX(scf_control%added_mos(2), &
1710 : mo_index_range(2) - n_mo(2)), &
1711 8 : n_ao - n_mo(2))
1712 : END IF
1713 : END IF
1714 7724 : ELSE IF (mo_index_range(2) < 0) THEN
1715 0 : IF (.NOT. scf_control%use_ot) THEN
1716 : ! Add all available orbitals
1717 0 : scf_control%added_mos(1) = n_ao - n_mo(1)
1718 0 : IF (dft_control%nspins == 2) THEN
1719 : ! Ensure the same number for the spin-down (beta) orbitals
1720 0 : scf_control%added_mos(2) = n_ao - n_mo(2)
1721 : END IF
1722 : END IF
1723 : END IF
1724 :
1725 7742 : IF (dft_control%nspins == 2) THEN
1726 : ! Check and set number of added (unoccupied) orbitals for beta spin
1727 1645 : IF (scf_control%added_mos(2) < 0) THEN
1728 128 : n_mo_add = n_ao - n_mo(2) ! use all available MOs
1729 1517 : ELSE IF (scf_control%added_mos(2) > 0) THEN
1730 : n_mo_add = scf_control%added_mos(2)
1731 : ELSE
1732 1365 : n_mo_add = scf_control%added_mos(1)
1733 : END IF
1734 1645 : IF (n_mo_add > n_ao - n_mo(2)) THEN
1735 18 : CPWARN("More ADDED_MOs requested for beta spin than available.")
1736 : END IF
1737 1645 : scf_control%added_mos(2) = MIN(n_mo_add, n_ao - n_mo(2))
1738 1645 : n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1739 : END IF
1740 :
1741 : ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1742 : ! reduction in the number of available unoccupied molecular orbitals.
1743 : ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1744 : ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1745 : ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1746 : ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1747 : ! due to the following assignment instruction above:
1748 : ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1749 7742 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1750 50 : scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
1751 7692 : ELSE IF (scf_control%added_mos(1) < 0) THEN
1752 678 : scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1753 7014 : ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1754 : CALL cp_warn(__LOCATION__, &
1755 : "More added MOs requested than available. "// &
1756 : "The full set of unoccupied MOs will be used. "// &
1757 : "Use 'ADDED_MOS -1' to always use all available MOs "// &
1758 92 : "and to get rid of this warning.")
1759 : END IF
1760 7742 : scf_control%added_mos(1) = MIN(scf_control%added_mos(1), n_ao - n_mo(1))
1761 7742 : n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1762 :
1763 7742 : IF (dft_control%nspins == 2) THEN
1764 1645 : IF (n_mo(2) > n_mo(1)) &
1765 : CALL cp_warn(__LOCATION__, &
1766 : "More beta than alpha MOs requested. "// &
1767 0 : "The number of beta MOs will be reduced to the number alpha MOs.")
1768 1645 : n_mo(2) = MIN(n_mo(1), n_mo(2))
1769 1645 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1770 1645 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1771 : END IF
1772 :
1773 : ! kpoints
1774 7742 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1775 7742 : IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1776 : ! we need equal number of calculated states
1777 26 : IF (n_mo(2) /= n_mo(1)) &
1778 : CALL cp_warn(__LOCATION__, &
1779 : "Kpoints: Different number of MOs requested. "// &
1780 6 : "The number of beta MOs will be set to the number alpha MOs.")
1781 26 : n_mo(2) = n_mo(1)
1782 26 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1783 26 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1784 : END IF
1785 :
1786 : ! Compatibility checks for smearing
1787 7742 : IF (scf_control%smear%do_smear) THEN
1788 950 : IF (scf_control%added_mos(1) == 0) THEN
1789 0 : CPABORT("Extra MOs (ADDED_MOS) are required for smearing")
1790 : END IF
1791 : END IF
1792 :
1793 : ! Some options require that all MOs are computed ...
1794 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
1795 : "PRINT%MO/CARTESIAN"), &
1796 : cp_p_file) .OR. &
1797 : (scf_control%level_shift /= 0.0_dp) .OR. &
1798 7742 : (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1799 : (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1800 7898 : n_mo(:) = n_ao
1801 : END IF
1802 :
1803 : ! Compatibility checks for ROKS
1804 7742 : IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1805 42 : IF (scf_control%roks_scheme == general_roks) THEN
1806 0 : CPWARN("General ROKS scheme is not yet tested!")
1807 : END IF
1808 42 : IF (scf_control%smear%do_smear) THEN
1809 : CALL cp_abort(__LOCATION__, &
1810 : "The options ROKS and SMEAR are not compatible. "// &
1811 0 : "Try UKS instead of ROKS")
1812 : END IF
1813 : END IF
1814 7742 : IF (dft_control%low_spin_roks) THEN
1815 8 : SELECT CASE (dft_control%qs_control%method_id)
1816 : CASE DEFAULT
1817 : CASE (do_method_xtb, do_method_dftb)
1818 : CALL cp_abort(__LOCATION__, &
1819 0 : "xTB/DFTB methods are not compatible with low spin ROKS.")
1820 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1821 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1822 : CALL cp_abort(__LOCATION__, &
1823 8 : "SE methods are not compatible with low spin ROKS.")
1824 : END SELECT
1825 : END IF
1826 :
1827 : ! in principle the restricted calculation could be performed
1828 : ! using just one set of MOs and special casing most of the code
1829 : ! right now we'll just take care of what is effectively an additional constraint
1830 : ! at as few places as possible, just duplicating the beta orbitals
1831 7742 : IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1832 : ! it is really not yet tested till the end ! Joost
1833 23 : WRITE (output_unit, *) ""
1834 23 : WRITE (output_unit, *) " **************************************"
1835 23 : WRITE (output_unit, *) " restricted calculation cutting corners"
1836 23 : WRITE (output_unit, *) " experimental feature, check code "
1837 23 : WRITE (output_unit, *) " **************************************"
1838 : END IF
1839 :
1840 : ! no point in allocating these things here ?
1841 7742 : IF (dft_control%qs_control%do_ls_scf) THEN
1842 342 : NULLIFY (mos)
1843 : ELSE
1844 31231 : ALLOCATE (mos(dft_control%nspins))
1845 16431 : DO ispin = 1, dft_control%nspins
1846 : CALL allocate_mo_set(mo_set=mos(ispin), &
1847 : nao=n_ao, &
1848 : nmo=n_mo(ispin), &
1849 : nelectron=nelectron_spin(ispin), &
1850 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1851 : maxocc=maxocc, &
1852 16431 : flexible_electron_count=dft_control%relax_multiplicity)
1853 : END DO
1854 : END IF
1855 :
1856 7742 : CALL set_qs_env(qs_env, mos=mos)
1857 :
1858 : ! allocate mos when switch_surf_dip is triggered [SGh]
1859 7742 : IF (dft_control%switch_surf_dip) THEN
1860 8 : ALLOCATE (mos_last_converged(dft_control%nspins))
1861 4 : DO ispin = 1, dft_control%nspins
1862 : CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1863 : nao=n_ao, &
1864 : nmo=n_mo(ispin), &
1865 : nelectron=nelectron_spin(ispin), &
1866 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1867 : maxocc=maxocc, &
1868 4 : flexible_electron_count=dft_control%relax_multiplicity)
1869 : END DO
1870 2 : CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1871 : END IF
1872 :
1873 7742 : IF (.NOT. be_silent) THEN
1874 : ! Print the DFT control parameters
1875 7736 : CALL write_dft_control(dft_control, dft_section)
1876 :
1877 : ! Print the vdW control parameters
1878 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1879 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1880 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1881 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1882 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1883 : dft_control%qs_control%method_id == do_method_dftb .OR. &
1884 : (dft_control%qs_control%method_id == do_method_xtb .AND. &
1885 7736 : (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1886 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1887 6686 : CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1888 6686 : CALL qs_write_dispersion(qs_env, dispersion_env)
1889 : END IF
1890 :
1891 : ! Print the Quickstep control parameters
1892 7736 : CALL write_qs_control(dft_control%qs_control, dft_section)
1893 :
1894 : ! Print the ADMM control parameters
1895 7736 : IF (dft_control%do_admm) THEN
1896 502 : CALL write_admm_control(dft_control%admm_control, dft_section)
1897 : END IF
1898 :
1899 : ! Print XES/XAS control parameters
1900 7736 : IF (dft_control%do_xas_calculation) THEN
1901 42 : CALL cite_reference(Iannuzzi2007)
1902 : !CALL write_xas_control(dft_control%xas_control,dft_section)
1903 : END IF
1904 :
1905 : ! Print the unnormalized basis set information (input data)
1906 7736 : CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1907 :
1908 : ! Print the atomic kind set
1909 7736 : CALL write_qs_kind_set(qs_kind_set, subsys_section)
1910 :
1911 : ! Print the molecule kind set
1912 7736 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1913 :
1914 : ! Print the total number of kinds, atoms, basis functions etc.
1915 7736 : CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1916 :
1917 : ! Print the atomic coordinates
1918 7736 : CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1919 :
1920 : ! Print the interatomic distances
1921 7736 : CALL write_particle_distances(particle_set, cell, subsys_section)
1922 :
1923 : ! Print the requested structure data
1924 7736 : CALL write_structure_data(particle_set, cell, subsys_section)
1925 :
1926 : ! Print symmetry information
1927 7736 : CALL write_symmetry(particle_set, cell, subsys_section)
1928 :
1929 : ! Print the SCF parameters
1930 7736 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1931 : (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1932 7328 : CALL scf_c_write_parameters(scf_control, dft_section)
1933 : END IF
1934 : END IF
1935 :
1936 : ! Sets up pw_env, qs_charges, mpools ...
1937 7742 : CALL qs_env_setup(qs_env)
1938 :
1939 : ! Allocate and initialise rho0 soft on the global grid
1940 7742 : IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1941 1012 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1942 1012 : CALL rho0_s_grid_create(pw_env, rho0_mpole)
1943 : END IF
1944 :
1945 7742 : IF (output_unit > 0) CALL m_flush(output_unit)
1946 7742 : CALL timestop(handle)
1947 :
1948 85162 : END SUBROUTINE qs_init_subsys
1949 :
1950 : ! **************************************************************************************************
1951 : !> \brief Write the total number of kinds, atoms, etc. to the logical unit
1952 : !> number lunit.
1953 : !> \param qs_kind_set ...
1954 : !> \param particle_set ...
1955 : !> \param force_env_section ...
1956 : !> \author Creation (06.10.2000)
1957 : ! **************************************************************************************************
1958 7736 : SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1959 :
1960 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1961 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1962 : TYPE(section_vals_type), POINTER :: force_env_section
1963 :
1964 : INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
1965 : natom_q, ncgf, nkind, nkind_q, npgf, &
1966 : nset, nsgf, nshell, output_unit
1967 : TYPE(cp_logger_type), POINTER :: logger
1968 :
1969 7736 : NULLIFY (logger)
1970 7736 : logger => cp_get_default_logger()
1971 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1972 7736 : extension=".Log")
1973 :
1974 7736 : IF (output_unit > 0) THEN
1975 3892 : natom = SIZE(particle_set)
1976 3892 : nkind = SIZE(qs_kind_set)
1977 :
1978 : CALL get_qs_kind_set(qs_kind_set, &
1979 : maxlgto=maxlgto, &
1980 : ncgf=ncgf, &
1981 : npgf=npgf, &
1982 : nset=nset, &
1983 : nsgf=nsgf, &
1984 : nshell=nshell, &
1985 : maxlppl=maxlppl, &
1986 3892 : maxlppnl=maxlppnl)
1987 :
1988 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1989 3892 : "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1990 :
1991 3892 : IF (nset + npgf + ncgf > 0) THEN
1992 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1993 3892 : "Total number of", &
1994 3892 : "- Atomic kinds: ", nkind, &
1995 3892 : "- Atoms: ", natom, &
1996 3892 : "- Shell sets: ", nset, &
1997 3892 : "- Shells: ", nshell, &
1998 3892 : "- Primitive Cartesian functions: ", npgf, &
1999 3892 : "- Cartesian basis functions: ", ncgf, &
2000 7784 : "- Spherical basis functions: ", nsgf
2001 0 : ELSE IF (nshell + nsgf > 0) THEN
2002 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2003 0 : "Total number of", &
2004 0 : "- Atomic kinds: ", nkind, &
2005 0 : "- Atoms: ", natom, &
2006 0 : "- Shells: ", nshell, &
2007 0 : "- Spherical basis functions: ", nsgf
2008 : ELSE
2009 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2010 0 : "Total number of", &
2011 0 : "- Atomic kinds: ", nkind, &
2012 0 : "- Atoms: ", natom
2013 : END IF
2014 :
2015 3892 : IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2016 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2017 2004 : "Maximum angular momentum of the", &
2018 2004 : "- Orbital basis functions: ", maxlgto, &
2019 2004 : "- Local part of the GTH pseudopotential: ", maxlppl, &
2020 4008 : "- Non-local part of the GTH pseudopotential: ", maxlppnl
2021 1888 : ELSEIF (maxlppl > -1) THEN
2022 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2023 457 : "Maximum angular momentum of the", &
2024 457 : "- Orbital basis functions: ", maxlgto, &
2025 914 : "- Local part of the GTH pseudopotential: ", maxlppl
2026 : ELSE
2027 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T75,I6)") &
2028 1431 : "Maximum angular momentum of the orbital basis functions: ", maxlgto
2029 : END IF
2030 :
2031 : ! LRI_AUX BASIS
2032 : CALL get_qs_kind_set(qs_kind_set, &
2033 : maxlgto=maxlgto, &
2034 : ncgf=ncgf, &
2035 : npgf=npgf, &
2036 : nset=nset, &
2037 : nsgf=nsgf, &
2038 : nshell=nshell, &
2039 3892 : basis_type="LRI_AUX")
2040 3892 : IF (nset + npgf + ncgf > 0) THEN
2041 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2042 135 : "LRI_AUX Basis: ", &
2043 135 : "Total number of", &
2044 135 : "- Shell sets: ", nset, &
2045 135 : "- Shells: ", nshell, &
2046 135 : "- Primitive Cartesian functions: ", npgf, &
2047 135 : "- Cartesian basis functions: ", ncgf, &
2048 270 : "- Spherical basis functions: ", nsgf
2049 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2050 135 : " Maximum angular momentum ", maxlgto
2051 : END IF
2052 :
2053 : ! RI_HXC BASIS
2054 : CALL get_qs_kind_set(qs_kind_set, &
2055 : maxlgto=maxlgto, &
2056 : ncgf=ncgf, &
2057 : npgf=npgf, &
2058 : nset=nset, &
2059 : nsgf=nsgf, &
2060 : nshell=nshell, &
2061 3892 : basis_type="RI_HXC")
2062 3892 : IF (nset + npgf + ncgf > 0) THEN
2063 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2064 112 : "RI_HXC Basis: ", &
2065 112 : "Total number of", &
2066 112 : "- Shell sets: ", nset, &
2067 112 : "- Shells: ", nshell, &
2068 112 : "- Primitive Cartesian functions: ", npgf, &
2069 112 : "- Cartesian basis functions: ", ncgf, &
2070 224 : "- Spherical basis functions: ", nsgf
2071 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2072 112 : " Maximum angular momentum ", maxlgto
2073 : END IF
2074 :
2075 : ! AUX_FIT BASIS
2076 : CALL get_qs_kind_set(qs_kind_set, &
2077 : maxlgto=maxlgto, &
2078 : ncgf=ncgf, &
2079 : npgf=npgf, &
2080 : nset=nset, &
2081 : nsgf=nsgf, &
2082 : nshell=nshell, &
2083 3892 : basis_type="AUX_FIT")
2084 3892 : IF (nset + npgf + ncgf > 0) THEN
2085 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2086 363 : "AUX_FIT ADMM-Basis: ", &
2087 363 : "Total number of", &
2088 363 : "- Shell sets: ", nset, &
2089 363 : "- Shells: ", nshell, &
2090 363 : "- Primitive Cartesian functions: ", npgf, &
2091 363 : "- Cartesian basis functions: ", ncgf, &
2092 726 : "- Spherical basis functions: ", nsgf
2093 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2094 363 : " Maximum angular momentum ", maxlgto
2095 : END IF
2096 :
2097 : ! NUCLEAR BASIS
2098 : CALL get_qs_kind_set(qs_kind_set, &
2099 : nkind_q=nkind_q, &
2100 : natom_q=natom_q, &
2101 : maxlgto=maxlgto, &
2102 : ncgf=ncgf, &
2103 : npgf=npgf, &
2104 : nset=nset, &
2105 : nsgf=nsgf, &
2106 : nshell=nshell, &
2107 3892 : basis_type="NUC")
2108 3892 : IF (nset + npgf + ncgf > 0) THEN
2109 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2110 115 : "Nuclear Basis: ", &
2111 115 : "Total number of", &
2112 115 : "- Quantum atomic kinds: ", nkind_q, &
2113 115 : "- Quantum atoms: ", natom_q, &
2114 115 : "- Shell sets: ", nset, &
2115 115 : "- Shells: ", nshell, &
2116 115 : "- Primitive Cartesian functions: ", npgf, &
2117 115 : "- Cartesian basis functions: ", ncgf, &
2118 230 : "- Spherical basis functions: ", nsgf
2119 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2120 115 : " Maximum angular momentum ", maxlgto
2121 : END IF
2122 :
2123 : END IF
2124 : CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2125 7736 : "PRINT%TOTAL_NUMBERS")
2126 :
2127 7736 : END SUBROUTINE write_total_numbers
2128 :
2129 : END MODULE qs_environment
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