Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \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_tddfpt2_control, read_tddfpt_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 : USE cp_output_handling, ONLY: cp_p_file,&
53 : cp_print_key_finished_output,&
54 : cp_print_key_should_output,&
55 : cp_print_key_unit_nr
56 : USE cp_subsys_types, ONLY: cp_subsys_type
57 : USE cp_symmetry, ONLY: write_symmetry
58 : USE distribution_1d_types, ONLY: distribution_1d_release,&
59 : distribution_1d_type
60 : USE distribution_methods, ONLY: distribute_molecules_1d
61 : USE ec_env_types, ONLY: energy_correction_type
62 : USE ec_environment, ONLY: ec_env_create,&
63 : ec_write_input
64 : USE et_coupling_types, ONLY: et_coupling_create
65 : USE ewald_environment_types, ONLY: ewald_env_create,&
66 : ewald_env_get,&
67 : ewald_env_set,&
68 : ewald_environment_type,&
69 : read_ewald_section,&
70 : read_ewald_section_tb
71 : USE ewald_pw_methods, ONLY: ewald_pw_grid_update
72 : USE ewald_pw_types, ONLY: ewald_pw_create,&
73 : ewald_pw_type
74 : USE exstates_types, ONLY: excited_energy_type,&
75 : exstate_create
76 : USE external_potential_types, ONLY: get_potential,&
77 : init_potential,&
78 : set_potential
79 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
80 : fist_nonbond_env_type
81 : USE gamma, ONLY: init_md_ftable
82 : USE global_types, ONLY: global_environment_type
83 : USE hartree_local_methods, ONLY: init_coulomb_local
84 : USE header, ONLY: dftb_header,&
85 : qs_header,&
86 : se_header,&
87 : xtb_header
88 : USE hfx_types, ONLY: compare_hfx_sections,&
89 : hfx_create
90 : USE input_constants, ONLY: &
91 : dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
92 : do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
93 : do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
94 : do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
95 : do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
96 : rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
97 : vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
98 : wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
99 : xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
100 : USE input_section_types, ONLY: section_vals_get,&
101 : section_vals_get_subs_vals,&
102 : section_vals_type,&
103 : section_vals_val_get
104 : USE kg_environment, ONLY: kg_env_create
105 : USE kinds, ONLY: default_string_length,&
106 : dp
107 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
108 : kpoint_initialize,&
109 : kpoint_initialize_mos
110 : USE kpoint_types, ONLY: get_kpoint_info,&
111 : kpoint_create,&
112 : kpoint_type,&
113 : read_kpoint_section,&
114 : write_kpoint_info
115 : USE lri_environment_init, ONLY: lri_env_basis,&
116 : lri_env_init
117 : USE lri_environment_types, ONLY: lri_environment_type
118 : USE machine, ONLY: m_flush
119 : USE mathconstants, ONLY: pi
120 : USE message_passing, ONLY: mp_para_env_type
121 : USE molecule_kind_types, ONLY: molecule_kind_type,&
122 : write_molecule_kind_set
123 : USE molecule_types, ONLY: molecule_type
124 : USE mp2_setup, ONLY: read_mp2_section
125 : USE mp2_types, ONLY: mp2_env_create,&
126 : mp2_type
127 : USE multipole_types, ONLY: do_multipole_none
128 : USE orbital_pointers, ONLY: init_orbital_pointers
129 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
130 : USE particle_methods, ONLY: write_particle_distances,&
131 : write_qs_particle_coordinates,&
132 : write_structure_data
133 : USE particle_types, ONLY: particle_type
134 : USE pw_env_types, ONLY: pw_env_type
135 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
136 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
137 : USE qs_dftb_parameters, ONLY: qs_dftb_param_init
138 : USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
139 : USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
140 : USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
141 : USE qs_dispersion_types, ONLY: qs_dispersion_type
142 : USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
143 : qs_write_dispersion
144 : USE qs_energy_types, ONLY: allocate_qs_energy,&
145 : qs_energy_type
146 : USE qs_environment_methods, ONLY: qs_env_setup
147 : USE qs_environment_types, ONLY: get_qs_env,&
148 : qs_environment_type,&
149 : set_qs_env
150 : USE qs_force_types, ONLY: qs_force_type
151 : USE qs_gcp_types, ONLY: qs_gcp_type
152 : USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
153 : qs_gcp_init
154 : USE qs_harris_types, ONLY: harris_rhoin_init,&
155 : harris_type
156 : USE qs_harris_utils, ONLY: harris_env_create,&
157 : harris_write_input
158 : USE qs_interactions, ONLY: init_interaction_radii,&
159 : init_se_nlradius,&
160 : write_core_charge_radii,&
161 : write_paw_radii,&
162 : write_pgf_orb_radii,&
163 : write_ppl_radii,&
164 : write_ppnl_radii
165 : USE qs_kind_types, ONLY: &
166 : check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_gapw_basis_set, init_gapw_nlcc, &
167 : init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
168 : USE qs_ks_types, ONLY: qs_ks_env_create,&
169 : qs_ks_env_type,&
170 : set_ks_env
171 : USE qs_local_rho_types, ONLY: local_rho_type
172 : USE qs_mo_types, ONLY: allocate_mo_set,&
173 : mo_set_type
174 : USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
175 : USE qs_rho0_methods, ONLY: init_rho0
176 : USE qs_rho0_types, ONLY: rho0_mpole_type
177 : USE qs_rho_atom_methods, ONLY: init_rho_atom
178 : USE qs_rho_atom_types, ONLY: rho_atom_type
179 : USE qs_subsys_methods, ONLY: qs_subsys_create
180 : USE qs_subsys_types, ONLY: qs_subsys_get,&
181 : qs_subsys_set,&
182 : qs_subsys_type
183 : USE qs_wf_history_methods, ONLY: wfi_create,&
184 : wfi_create_for_kp
185 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
186 : wfi_release
187 : USE rel_control_types, ONLY: rel_c_create,&
188 : rel_c_read_parameters,&
189 : rel_control_type
190 : USE scf_control_types, ONLY: scf_c_create,&
191 : scf_c_read_parameters,&
192 : scf_c_write_parameters,&
193 : scf_control_type
194 : USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
195 : USE semi_empirical_int_arrays, ONLY: init_se_intd_array
196 : USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
197 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
198 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
199 : semi_empirical_si_type
200 : USE semi_empirical_types, ONLY: se_taper_create,&
201 : se_taper_type
202 : USE semi_empirical_utils, ONLY: se_cutoff_compatible
203 : USE transport, ONLY: transport_env_create
204 : USE xtb_parameters, ONLY: init_xtb_basis,&
205 : xtb_parameters_init,&
206 : xtb_parameters_set
207 : USE xtb_potentials, ONLY: xtb_pp_radius
208 : USE xtb_types, ONLY: allocate_xtb_atom_param
209 : #include "./base/base_uses.f90"
210 :
211 : IMPLICIT NONE
212 :
213 : PRIVATE
214 :
215 : ! *** Global parameters ***
216 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
217 :
218 : ! *** Public subroutines ***
219 : PUBLIC :: qs_init
220 :
221 : CONTAINS
222 :
223 : ! **************************************************************************************************
224 : !> \brief Read the input and the database files for the setup of the
225 : !> QUICKSTEP environment.
226 : !> \param qs_env ...
227 : !> \param para_env ...
228 : !> \param root_section ...
229 : !> \param globenv ...
230 : !> \param cp_subsys ...
231 : !> \param kpoint_env ...
232 : !> \param cell ...
233 : !> \param cell_ref ...
234 : !> \param qmmm ...
235 : !> \param qmmm_env_qm ...
236 : !> \param force_env_section ...
237 : !> \param subsys_section ...
238 : !> \param use_motion_section ...
239 : !> \param silent ...
240 : !> \author Creation (22.05.2000,MK)
241 : ! **************************************************************************************************
242 51338 : SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
243 : qmmm, qmmm_env_qm, force_env_section, subsys_section, &
244 : use_motion_section, silent)
245 :
246 : TYPE(qs_environment_type), POINTER :: qs_env
247 : TYPE(mp_para_env_type), POINTER :: para_env
248 : TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
249 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
250 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
251 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
252 : TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
253 : LOGICAL, INTENT(IN), OPTIONAL :: qmmm
254 : TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
255 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
256 : LOGICAL, INTENT(IN) :: use_motion_section
257 : LOGICAL, INTENT(IN), OPTIONAL :: silent
258 :
259 : CHARACTER(LEN=default_string_length) :: basis_type
260 : INTEGER :: ikind, method_id, nelectron_total, &
261 : nkind, nkp_grid(3)
262 : LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
263 : mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
264 7334 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
265 7334 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
266 : TYPE(cell_type), POINTER :: my_cell, my_cell_ref
267 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
268 : TYPE(dft_control_type), POINTER :: dft_control
269 : TYPE(distribution_1d_type), POINTER :: local_particles
270 : TYPE(energy_correction_type), POINTER :: ec_env
271 : TYPE(excited_energy_type), POINTER :: exstate_env
272 : TYPE(harris_type), POINTER :: harris_env
273 : TYPE(kpoint_type), POINTER :: kpoints
274 : TYPE(lri_environment_type), POINTER :: lri_env
275 7334 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
276 7334 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
277 : TYPE(qs_ks_env_type), POINTER :: ks_env
278 : TYPE(qs_subsys_type), POINTER :: subsys
279 : TYPE(qs_wf_history_type), POINTER :: wf_history
280 : TYPE(rel_control_type), POINTER :: rel_control
281 : TYPE(scf_control_type), POINTER :: scf_control
282 : TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
283 : et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
284 : transport_section
285 :
286 7334 : NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
287 7334 : qs_kind_set, kpoint_section, dft_section, ec_section, &
288 7334 : subsys, ks_env, dft_control, blacs_env)
289 :
290 7334 : CALL set_qs_env(qs_env, input=force_env_section)
291 7334 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
292 108 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
293 : END IF
294 :
295 : ! QMMM
296 7334 : my_qmmm = .FALSE.
297 7334 : IF (PRESENT(qmmm)) my_qmmm = qmmm
298 7334 : qmmm_decoupl = .FALSE.
299 7334 : IF (PRESENT(qmmm_env_qm)) THEN
300 394 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
301 : qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
302 : ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
303 458 : qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
304 : END IF
305 394 : qs_env%qmmm_env_qm => qmmm_env_qm
306 : END IF
307 7334 : CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
308 :
309 : ! Possibly initialize arrays for SE
310 7334 : CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
311 998 : SELECT CASE (method_id)
312 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
313 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
314 998 : CALL init_se_intd_array()
315 998 : is_semi = .TRUE.
316 : CASE (do_method_xtb, do_method_dftb)
317 1132 : is_semi = .TRUE.
318 : CASE DEFAULT
319 7334 : is_semi = .FALSE.
320 : END SELECT
321 :
322 29336 : ALLOCATE (subsys)
323 : CALL qs_subsys_create(subsys, para_env, &
324 : force_env_section=force_env_section, &
325 : subsys_section=subsys_section, &
326 : use_motion_section=use_motion_section, &
327 : root_section=root_section, &
328 : cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
329 7334 : elkind=is_semi, silent=silent)
330 :
331 7334 : ALLOCATE (ks_env)
332 7334 : CALL qs_ks_env_create(ks_env)
333 7334 : CALL set_ks_env(ks_env, subsys=subsys)
334 7334 : CALL set_qs_env(qs_env, ks_env=ks_env)
335 :
336 : CALL qs_subsys_get(subsys, &
337 : cell=my_cell, &
338 : cell_ref=my_cell_ref, &
339 : use_ref_cell=use_ref_cell, &
340 : atomic_kind_set=atomic_kind_set, &
341 : qs_kind_set=qs_kind_set, &
342 7334 : particle_set=particle_set)
343 :
344 7334 : CALL set_ks_env(ks_env, para_env=para_env)
345 7334 : IF (PRESENT(globenv)) THEN
346 : CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
347 7328 : globenv%blacs_repeatable)
348 : ELSE
349 6 : CALL cp_blacs_env_create(blacs_env, para_env)
350 : END IF
351 7334 : CALL set_ks_env(ks_env, blacs_env=blacs_env)
352 7334 : CALL cp_blacs_env_release(blacs_env)
353 :
354 : ! *** Setup the grids for the G-space Interpolation if any
355 : CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
356 7334 : force_env_section, subsys_section, para_env)
357 :
358 : ! kpoints
359 7334 : IF (PRESENT(kpoint_env)) THEN
360 2 : kpoints => kpoint_env
361 2 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
362 2 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
363 : ELSE
364 7332 : NULLIFY (kpoints)
365 7332 : CALL kpoint_create(kpoints)
366 7332 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
367 7332 : kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
368 7332 : CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
369 7332 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
370 7332 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
371 7332 : CALL write_kpoint_info(kpoints, dft_section)
372 : END IF
373 :
374 : CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
375 7334 : subsys_section, silent=silent)
376 :
377 7334 : CALL get_qs_env(qs_env, dft_control=dft_control)
378 7334 : IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
379 46 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
380 46 : CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
381 7288 : ELSE IF (method_id == do_method_rigpw) THEN
382 : CALL cp_warn(__LOCATION__, "Experimental code: "// &
383 0 : "RIGPW should only be used for testing.")
384 0 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
385 0 : CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
386 : END IF
387 :
388 7334 : IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
389 132 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
390 : CALL cp_abort(__LOCATION__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
391 0 : "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
392 : END IF
393 : END IF
394 :
395 : ! more kpoint stuff
396 7334 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
397 7334 : IF (do_kpoints) THEN
398 162 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
399 162 : CALL kpoint_initialize_mos(kpoints, qs_env%mos)
400 162 : CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
401 162 : CALL wfi_create_for_kp(wf_history)
402 : END IF
403 : ! basis set symmetry rotations
404 7334 : IF (do_kpoints) THEN
405 162 : CALL qs_basis_rotation(qs_env, kpoints)
406 : END IF
407 :
408 : do_hfx = .FALSE.
409 7334 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
410 7334 : CALL section_vals_get(hfx_section, explicit=do_hfx)
411 7334 : CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
412 7334 : IF (do_hfx) THEN
413 : ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
414 4736 : nkp_grid = 1
415 1184 : IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
416 1184 : IF (dft_control%do_admm) THEN
417 434 : basis_type = 'AUX_FIT'
418 : ELSE
419 750 : basis_type = 'ORB'
420 : END IF
421 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
422 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
423 1184 : nelectron_total=nelectron_total, nkp_grid=nkp_grid)
424 : END IF
425 :
426 7334 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
427 7334 : CALL section_vals_get(mp2_section, explicit=mp2_present)
428 7334 : IF (mp2_present) THEN
429 476 : CPASSERT(ASSOCIATED(qs_env%mp2_env))
430 476 : CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
431 : ! create the EXX section if necessary
432 : do_exx = .FALSE.
433 476 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
434 476 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
435 476 : IF (do_exx) THEN
436 :
437 : ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
438 : ! ADMM (do_exx=.FALSE.)
439 138 : CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
440 :
441 : ! Reuse the HFX integrals from the qs_env if applicable
442 138 : qs_env%mp2_env%ri_rpa%reuse_hfx = .TRUE.
443 138 : IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
444 138 : CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
445 138 : IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
446 138 : IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
447 :
448 138 : IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
449 120 : IF (do_admm_rpa) THEN
450 10 : basis_type = 'AUX_FIT'
451 : ELSE
452 110 : basis_type = 'ORB'
453 : END IF
454 : CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
455 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
456 120 : nelectron_total=nelectron_total)
457 : ELSE
458 18 : qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
459 : END IF
460 : END IF
461 : END IF
462 :
463 7334 : IF (dft_control%qs_control%do_kg) THEN
464 66 : CALL cite_reference(Iannuzzi2006)
465 66 : CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
466 : END IF
467 :
468 7334 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
469 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
470 7334 : l_val=qs_env%excited_state)
471 7334 : NULLIFY (exstate_env)
472 7334 : CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
473 7334 : CALL set_qs_env(qs_env, exstate_env=exstate_env)
474 :
475 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
476 7334 : "PROPERTIES%ET_COUPLING")
477 7334 : CALL section_vals_get(et_coupling_section, explicit=do_et)
478 7334 : IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
479 :
480 7334 : transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
481 7334 : CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
482 7334 : IF (qs_env%do_transport) THEN
483 0 : CALL transport_env_create(qs_env)
484 : END IF
485 :
486 7334 : CALL get_qs_env(qs_env, harris_env=harris_env)
487 7334 : IF (qs_env%harris_method) THEN
488 : ! initialize the Harris input density and potential integrals
489 6 : CALL get_qs_env(qs_env, local_particles=local_particles)
490 : CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
491 6 : local_particles, dft_control%nspins)
492 : ! Print information of the HARRIS section
493 6 : CALL harris_write_input(harris_env)
494 : END IF
495 :
496 7334 : NULLIFY (ec_env)
497 7334 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
498 : CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
499 7334 : l_val=qs_env%energy_correction)
500 7334 : ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
501 7334 : CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
502 7334 : CALL set_qs_env(qs_env, ec_env=ec_env)
503 :
504 7334 : IF (qs_env%energy_correction) THEN
505 : ! Energy correction with Hartree-Fock exchange
506 236 : ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
507 236 : CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
508 :
509 236 : IF (ec_env%do_ec_hfx) THEN
510 :
511 : ! Hybrid functionals require same basis
512 16 : IF (ec_env%basis_inconsistent) THEN
513 : CALL cp_abort(__LOCATION__, &
514 : "Energy correction methods with hybrid functionals: "// &
515 : "correction and ground state need to use the same basis. "// &
516 0 : "Checked by comparing basis set names only.")
517 : END IF
518 :
519 : ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
520 16 : IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
521 0 : CALL cp_abort(__LOCATION__, "Need an ADMM input section for ADMM EC to work")
522 : END IF
523 :
524 16 : ec_env%reuse_hfx = .TRUE.
525 16 : IF (.NOT. do_hfx) ec_env%reuse_hfx = .FALSE.
526 16 : CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
527 16 : IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .FALSE.
528 16 : IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .FALSE.
529 :
530 16 : IF (.NOT. ec_env%reuse_hfx) THEN
531 6 : IF (ec_env%do_ec_admm) THEN
532 2 : basis_type = 'AUX_FIT'
533 : ELSE
534 4 : basis_type = 'ORB'
535 : END IF
536 : CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
537 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
538 6 : nelectron_total=nelectron_total)
539 : ELSE
540 10 : ec_env%x_data => qs_env%x_data
541 : END IF
542 : END IF
543 :
544 : ! Print information of the EC section
545 236 : CALL ec_write_input(ec_env)
546 :
547 : END IF
548 :
549 7334 : IF (dft_control%qs_control%do_almo_scf) THEN
550 66 : CALL almo_scf_env_create(qs_env)
551 : END IF
552 :
553 : ! see if we have atomic relativistic corrections
554 7334 : CALL get_qs_env(qs_env, rel_control=rel_control)
555 7334 : IF (rel_control%rel_method /= rel_none) THEN
556 16 : IF (rel_control%rel_transformation == rel_trans_atom) THEN
557 16 : nkind = SIZE(atomic_kind_set)
558 42 : DO ikind = 1, nkind
559 26 : NULLIFY (rtmat)
560 26 : CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
561 42 : IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
562 : END DO
563 : END IF
564 : END IF
565 :
566 7334 : END SUBROUTINE qs_init
567 :
568 : ! **************************************************************************************************
569 : !> \brief Initialize the qs environment (subsys)
570 : !> \param qs_env ...
571 : !> \param para_env ...
572 : !> \param subsys ...
573 : !> \param cell ...
574 : !> \param cell_ref ...
575 : !> \param use_ref_cell ...
576 : !> \param subsys_section ...
577 : !> \param silent ...
578 : !> \author Creation (22.05.2000,MK)
579 : ! **************************************************************************************************
580 7334 : SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
581 : silent)
582 :
583 : TYPE(qs_environment_type), POINTER :: qs_env
584 : TYPE(mp_para_env_type), POINTER :: para_env
585 : TYPE(qs_subsys_type), POINTER :: subsys
586 : TYPE(cell_type), POINTER :: cell, cell_ref
587 : LOGICAL, INTENT(in) :: use_ref_cell
588 : TYPE(section_vals_type), POINTER :: subsys_section
589 : LOGICAL, INTENT(in), OPTIONAL :: silent
590 :
591 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys'
592 :
593 : CHARACTER(len=2) :: element_symbol
594 : INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
595 : maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, &
596 : ngauss, nkind, output_unit, sort_basis, tnadd_method
597 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
598 : LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
599 : do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
600 : mp2_present, orb_gradient
601 : REAL(KIND=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
602 : rcut, total_zeff_corr, verlet_skin, &
603 : zeff_correction
604 7334 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
605 : TYPE(cp_logger_type), POINTER :: logger
606 : TYPE(dft_control_type), POINTER :: dft_control
607 : TYPE(dftb_control_type), POINTER :: dftb_control
608 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
609 : TYPE(ewald_environment_type), POINTER :: ewald_env
610 : TYPE(ewald_pw_type), POINTER :: ewald_pw
611 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
612 : TYPE(gapw_control_type), POINTER :: gapw_control
613 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
614 : rhoin_basis, ri_aux_basis_set, &
615 : ri_hfx_basis, ri_xas_basis, &
616 : tmp_basis_set
617 : TYPE(harris_type), POINTER :: harris_env
618 : TYPE(local_rho_type), POINTER :: local_rho_set
619 : TYPE(lri_environment_type), POINTER :: lri_env
620 7334 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
621 7334 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
622 7334 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
623 : TYPE(mp2_type), POINTER :: mp2_env
624 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
625 7334 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
626 : TYPE(pw_env_type), POINTER :: pw_env
627 : TYPE(qs_control_type), POINTER :: qs_control
628 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
629 7334 : POINTER :: dftb_potential
630 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
631 : TYPE(qs_energy_type), POINTER :: energy
632 7334 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
633 : TYPE(qs_gcp_type), POINTER :: gcp_env
634 7334 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
635 : TYPE(qs_kind_type), POINTER :: qs_kind
636 : TYPE(qs_ks_env_type), POINTER :: ks_env
637 : TYPE(qs_wf_history_type), POINTER :: wf_history
638 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
639 7334 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
640 : TYPE(scf_control_type), POINTER :: scf_control
641 : TYPE(se_taper_type), POINTER :: se_taper
642 : TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
643 : ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
644 : pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section
645 : TYPE(semi_empirical_control_type), POINTER :: se_control
646 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
647 : TYPE(xtb_control_type), POINTER :: xtb_control
648 :
649 7334 : CALL timeset(routineN, handle)
650 7334 : NULLIFY (logger)
651 7334 : logger => cp_get_default_logger()
652 7334 : output_unit = cp_logger_get_default_io_unit(logger)
653 :
654 7334 : be_silent = .FALSE.
655 7334 : IF (PRESENT(silent)) be_silent = silent
656 :
657 7334 : CALL cite_reference(cp2kqs2020)
658 :
659 : ! Initialise the Quickstep environment
660 7334 : NULLIFY (mos, se_taper)
661 7334 : NULLIFY (dft_control)
662 7334 : NULLIFY (energy)
663 7334 : NULLIFY (force)
664 7334 : NULLIFY (local_molecules)
665 7334 : NULLIFY (local_particles)
666 7334 : NULLIFY (scf_control)
667 7334 : NULLIFY (dft_section)
668 7334 : NULLIFY (et_coupling_section)
669 7334 : NULLIFY (ks_env)
670 7334 : NULLIFY (mos_last_converged)
671 7334 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
672 7334 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
673 7334 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
674 : ! reimplemented TDDFPT
675 7334 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
676 :
677 : CALL qs_subsys_get(subsys, particle_set=particle_set, &
678 : qs_kind_set=qs_kind_set, &
679 : atomic_kind_set=atomic_kind_set, &
680 : molecule_set=molecule_set, &
681 7334 : molecule_kind_set=molecule_kind_set)
682 :
683 : ! *** Read the input section with the DFT control parameters ***
684 7334 : CALL read_dft_control(dft_control, dft_section)
685 :
686 : ! original implementation of TDDFPT
687 7334 : IF (dft_control%do_tddfpt_calculation) THEN
688 12 : CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
689 : END IF
690 : ! set periodicity flag
691 29336 : dft_control%qs_control%periodicity = SUM(cell%perd)
692 :
693 : ! Read the input section with the Quickstep control parameters
694 7334 : CALL read_qs_section(dft_control%qs_control, qs_section)
695 :
696 : ! *** Print the Quickstep program banner (copyright and version number) ***
697 7334 : IF (.NOT. be_silent) THEN
698 7328 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
699 7328 : CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
700 5202 : SELECT CASE (method_id)
701 : CASE DEFAULT
702 5202 : CALL qs_header(iw)
703 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
704 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
705 998 : CALL se_header(iw)
706 : CASE (do_method_dftb)
707 222 : CALL dftb_header(iw)
708 : CASE (do_method_xtb)
709 906 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
710 7328 : CALL xtb_header(iw, gfn_type)
711 : END SELECT
712 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
713 7328 : "PRINT%PROGRAM_BANNER")
714 : END IF
715 :
716 7334 : IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
717 0 : CPABORT("SCCS is not yet implemented with GAPW")
718 : END IF
719 7334 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
720 7334 : IF (do_kpoints) THEN
721 : ! reset some of the settings for wfn extrapolation for kpoints
722 260 : SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
723 : CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
724 162 : dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
725 : END SELECT
726 : END IF
727 :
728 : ! ******* check if any kind of electron transfer calculation has to be performed
729 7334 : CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
730 7334 : dft_control%qs_control%et_coupling_calc = .FALSE.
731 7334 : IF (my_ival == do_et_ddapc) THEN
732 0 : et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
733 0 : dft_control%qs_control%et_coupling_calc = .TRUE.
734 0 : dft_control%qs_control%ddapc_restraint = .TRUE.
735 0 : CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
736 : END IF
737 :
738 7334 : CALL read_mgrid_section(dft_control%qs_control, dft_section)
739 :
740 : ! reimplemented TDDFPT
741 7334 : CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
742 :
743 : ! Create relativistic control section
744 : BLOCK
745 : TYPE(rel_control_type), POINTER :: rel_control
746 7334 : ALLOCATE (rel_control)
747 7334 : CALL rel_c_create(rel_control)
748 7334 : CALL rel_c_read_parameters(rel_control, dft_section)
749 7334 : CALL set_qs_env(qs_env, rel_control=rel_control)
750 : END BLOCK
751 :
752 : ! *** Read DFTB parameter files ***
753 7334 : IF (dft_control%qs_control%method_id == do_method_dftb) THEN
754 222 : NULLIFY (ewald_env, ewald_pw, dftb_potential)
755 222 : dftb_control => dft_control%qs_control%dftb_control
756 : CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
757 222 : subsys_section=subsys_section, para_env=para_env)
758 222 : CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
759 : ! check for Ewald
760 222 : IF (dftb_control%do_ewald) THEN
761 1888 : ALLOCATE (ewald_env)
762 118 : CALL ewald_env_create(ewald_env, para_env)
763 118 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
764 118 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
765 118 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
766 118 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
767 118 : CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
768 118 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
769 118 : ALLOCATE (ewald_pw)
770 118 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
771 118 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
772 : END IF
773 7112 : ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
774 : ! *** Read xTB parameter file ***
775 910 : xtb_control => dft_control%qs_control%xtb_control
776 910 : NULLIFY (ewald_env, ewald_pw)
777 910 : CALL get_qs_env(qs_env, nkind=nkind)
778 2910 : DO ikind = 1, nkind
779 2000 : qs_kind => qs_kind_set(ikind)
780 : ! Setup proper xTB parameters
781 2000 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
782 2000 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
783 : ! Set default parameters
784 2000 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
785 2000 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
786 : CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
787 : xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
788 2000 : para_env)
789 : ! set dependent parameters
790 2000 : CALL xtb_parameters_set(qs_kind%xtb_parameter)
791 : ! Generate basis set
792 2000 : NULLIFY (tmp_basis_set)
793 2000 : IF (qs_kind%xtb_parameter%z == 1) THEN
794 : ! special case hydrogen
795 426 : ngauss = xtb_control%h_sto_ng
796 : ELSE
797 1574 : ngauss = xtb_control%sto_ng
798 : END IF
799 2000 : IF (qs_kind%xtb_parameter%defined) THEN
800 1998 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
801 1998 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
802 : ELSE
803 2 : CALL set_qs_kind(qs_kind, ghost=.TRUE.)
804 2 : IF (ASSOCIATED(qs_kind%all_potential)) THEN
805 2 : DEALLOCATE (qs_kind%all_potential%elec_conf)
806 2 : DEALLOCATE (qs_kind%all_potential)
807 : END IF
808 : END IF
809 : ! potential
810 2910 : IF (qs_kind%xtb_parameter%defined) THEN
811 1998 : zeff_correction = 0.0_dp
812 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
813 1998 : zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
814 1998 : CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
815 1998 : ccore = qs_kind%xtb_parameter%zeff*SQRT((alpha/pi)**3)
816 1998 : CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
817 1998 : qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
818 : END IF
819 : END DO
820 : !
821 : ! set repulsive potential range
822 : !
823 3640 : ALLOCATE (xtb_control%rcpair(nkind, nkind))
824 910 : CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
825 : ! check for Ewald
826 910 : IF (xtb_control%do_ewald) THEN
827 2432 : ALLOCATE (ewald_env)
828 152 : CALL ewald_env_create(ewald_env, para_env)
829 152 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
830 152 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
831 152 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
832 152 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
833 152 : IF (gfn_type == 0) THEN
834 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
835 24 : silent=silent, pset="EEQ")
836 : ELSE
837 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
838 128 : silent=silent)
839 : END IF
840 152 : ALLOCATE (ewald_pw)
841 152 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
842 152 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
843 : END IF
844 : END IF
845 :
846 : ! lri or ri env initialization
847 7334 : lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
848 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
849 7334 : dft_control%qs_control%lri_optbas .OR. &
850 : dft_control%qs_control%method_id == do_method_rigpw) THEN
851 46 : CALL lri_env_init(lri_env, lri_section)
852 46 : CALL set_qs_env(qs_env, lri_env=lri_env)
853 : END IF
854 :
855 : ! *** Check basis and fill in missing parts ***
856 7334 : CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
857 :
858 : ! *** Check that no all-electron potential is present if GPW or GAPW_XC
859 7334 : CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
860 : IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
861 7334 : (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
862 : (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
863 4348 : IF (all_potential_present) THEN
864 0 : CPABORT("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
865 : END IF
866 : END IF
867 :
868 : ! DFT+U
869 7334 : CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
870 :
871 7334 : IF (dft_control%do_admm) THEN
872 : ! Check if ADMM basis is available
873 442 : CALL get_qs_env(qs_env, nkind=nkind)
874 1254 : DO ikind = 1, nkind
875 812 : NULLIFY (aux_fit_basis)
876 812 : qs_kind => qs_kind_set(ikind)
877 812 : CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
878 1254 : IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
879 : ! AUX_FIT basis set is not available
880 0 : CPABORT("AUX_FIT basis set is not defined. ")
881 : END IF
882 : END DO
883 : END IF
884 :
885 7334 : lribas = .FALSE.
886 7334 : e1terms = .FALSE.
887 7334 : IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
888 40 : lribas = .TRUE.
889 40 : CALL get_qs_env(qs_env, lri_env=lri_env)
890 40 : e1terms = lri_env%exact_1c_terms
891 : END IF
892 7334 : IF (dft_control%qs_control%do_kg) THEN
893 66 : CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
894 66 : IF (tnadd_method == kg_tnadd_embed_ri) lribas = .TRUE.
895 : END IF
896 7332 : IF (lribas) THEN
897 : ! Check if LRI_AUX basis is available, auto-generate if needed
898 42 : CALL get_qs_env(qs_env, nkind=nkind)
899 122 : DO ikind = 1, nkind
900 80 : NULLIFY (lri_aux_basis)
901 80 : qs_kind => qs_kind_set(ikind)
902 80 : CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
903 122 : IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
904 : ! LRI_AUX basis set is not yet loaded
905 : CALL cp_warn(__LOCATION__, "Automatic Generation of LRI_AUX basis. "// &
906 18 : "This is experimental code.")
907 : ! Generate a default basis
908 18 : CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
909 18 : CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
910 : END IF
911 : END DO
912 : END IF
913 :
914 7334 : CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
915 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
916 7334 : l_val=do_rpa_ri_exx)
917 7334 : IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
918 100 : CALL get_qs_env(qs_env, nkind=nkind)
919 100 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
920 270 : DO ikind = 1, nkind
921 170 : NULLIFY (ri_hfx_basis)
922 170 : qs_kind => qs_kind_set(ikind)
923 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
924 170 : basis_type="RI_HFX")
925 7504 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
926 166 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
927 166 : IF (dft_control%do_admm) THEN
928 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
929 56 : basis_type="AUX_FIT", basis_sort=sort_basis)
930 : ELSE
931 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
932 110 : basis_sort=sort_basis)
933 : END IF
934 166 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
935 : END IF
936 : END DO
937 : END IF
938 :
939 7334 : IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
940 : ! Check if RI_HXC basis is available, auto-generate if needed
941 0 : CALL get_qs_env(qs_env, nkind=nkind)
942 0 : DO ikind = 1, nkind
943 0 : NULLIFY (ri_hfx_basis)
944 0 : qs_kind => qs_kind_set(ikind)
945 0 : CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
946 0 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
947 : ! Generate a default basis
948 0 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
949 0 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
950 : END IF
951 : END DO
952 : END IF
953 :
954 : ! Harris method
955 7334 : NULLIFY (harris_env)
956 : CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
957 7334 : l_val=qs_env%harris_method)
958 7334 : harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
959 7334 : CALL harris_env_create(qs_env, harris_env, harris_section)
960 7334 : CALL set_qs_env(qs_env, harris_env=harris_env)
961 : !
962 7334 : IF (qs_env%harris_method) THEN
963 6 : CALL get_qs_env(qs_env, nkind=nkind)
964 : ! Check if RI_HXC basis is available, auto-generate if needed
965 22 : DO ikind = 1, nkind
966 16 : NULLIFY (tmp_basis_set)
967 16 : qs_kind => qs_kind_set(ikind)
968 16 : CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
969 22 : IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
970 : ! Generate a default basis
971 16 : CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
972 16 : IF (qs_env%harris_env%density_source == hden_atomic) THEN
973 16 : CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
974 16 : CALL deallocate_gto_basis_set(tmp_basis_set)
975 : ELSE
976 0 : rhoin_basis => tmp_basis_set
977 : END IF
978 16 : CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
979 : END IF
980 : END DO
981 : END IF
982 :
983 7334 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
984 7334 : CALL section_vals_get(mp2_section, explicit=mp2_present)
985 7334 : IF (mp2_present) THEN
986 :
987 : ! basis should be sorted for imaginary time RPA/GW
988 476 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
989 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
990 476 : l_val=do_wfc_im_time)
991 :
992 476 : IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
993 : CALL cp_warn(__LOCATION__, &
994 10 : "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
995 : END IF
996 :
997 : ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
998 476 : CALL mp2_env_create(qs_env%mp2_env)
999 476 : CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1000 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1001 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1002 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1003 476 : IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1004 1284 : DO ikind = 1, nkind
1005 846 : NULLIFY (ri_aux_basis_set)
1006 846 : qs_kind => qs_kind_set(ikind)
1007 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1008 846 : basis_type="RI_AUX")
1009 1322 : IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1010 : ! RI_AUX basis set is not yet loaded
1011 : ! Generate a default basis
1012 8 : CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1013 8 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1014 : END IF
1015 : END DO
1016 : END IF
1017 :
1018 : END IF
1019 :
1020 7334 : IF (dft_control%do_xas_tdp_calculation) THEN
1021 : ! Check if RI_XAS basis is given, auto-generate if not
1022 50 : CALL get_qs_env(qs_env, nkind=nkind)
1023 128 : DO ikind = 1, nkind
1024 78 : NULLIFY (ri_xas_basis)
1025 78 : qs_kind => qs_kind_set(ikind)
1026 78 : CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
1027 128 : IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1028 : ! Generate a default basis
1029 76 : CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1030 76 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1031 : END IF
1032 : END DO
1033 : END IF
1034 :
1035 : ! *** Initialize the spherical harmonics and ***
1036 : ! *** the orbital transformation matrices ***
1037 7334 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1038 :
1039 7334 : lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1040 7334 : IF (lmax_sphere .LT. 0) THEN
1041 7216 : lmax_sphere = 2*maxlgto
1042 7216 : dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1043 : END IF
1044 7334 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1045 46 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1046 : !take maxlgto from lri basis if larger (usually)
1047 46 : maxlgto = MAX(maxlgto, maxlgto_lri)
1048 7288 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1049 0 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1050 0 : maxlgto = MAX(maxlgto, maxlgto_lri)
1051 : END IF
1052 7334 : IF (dft_control%do_xas_tdp_calculation) THEN
1053 : !done as a precaution
1054 50 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1055 50 : maxlgto = MAX(maxlgto, maxlgto_lri)
1056 : END IF
1057 7334 : maxl = MAX(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1058 :
1059 7334 : CALL init_orbital_pointers(maxl)
1060 :
1061 7334 : CALL init_spherical_harmonics(maxl, 0)
1062 :
1063 : ! *** Initialise the qs_kind_set ***
1064 7334 : CALL init_qs_kind_set(qs_kind_set)
1065 :
1066 : ! *** Initialise GAPW soft basis and projectors
1067 7334 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1068 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1069 922 : qs_control => dft_control%qs_control
1070 922 : CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1071 : END IF
1072 :
1073 : ! *** Initialize the pretabulation for the calculation of the ***
1074 : ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1075 7334 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1076 7334 : maxl = MAX(3*maxlgto + 1, 0)
1077 7334 : CALL init_md_ftable(maxl)
1078 :
1079 : ! *** Initialize the atomic interaction radii ***
1080 7334 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1081 : !
1082 7334 : IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1083 : ! cutoff radius
1084 2910 : DO ikind = 1, nkind
1085 2000 : qs_kind => qs_kind_set(ikind)
1086 2910 : IF (qs_kind%xtb_parameter%defined) THEN
1087 1998 : CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1088 1998 : rcut = xtb_control%coulomb_sr_cut
1089 1998 : fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1090 1998 : fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1091 1998 : rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
1092 1998 : qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
1093 : ELSE
1094 2 : qs_kind%xtb_parameter%rcut = 0.0_dp
1095 : END IF
1096 : END DO
1097 : END IF
1098 :
1099 7334 : IF (.NOT. be_silent) THEN
1100 7328 : CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1101 7328 : CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1102 7328 : CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1103 7328 : CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1104 7328 : CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1105 7328 : CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1106 7328 : CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1107 : END IF
1108 :
1109 : ! *** Distribute molecules and atoms using the new data structures ***
1110 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1111 : particle_set=particle_set, &
1112 : local_particles=local_particles, &
1113 : molecule_kind_set=molecule_kind_set, &
1114 : molecule_set=molecule_set, &
1115 : local_molecules=local_molecules, &
1116 7334 : force_env_section=qs_env%input)
1117 :
1118 : ! *** SCF parameters ***
1119 212686 : ALLOCATE (scf_control)
1120 : ! set (non)-self consistency
1121 7334 : IF (dft_control%qs_control%dftb) THEN
1122 222 : scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1123 : END IF
1124 7334 : IF (dft_control%qs_control%xtb) THEN
1125 910 : scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1126 : END IF
1127 7334 : IF (qs_env%harris_method) THEN
1128 6 : scf_control%non_selfconsistent = .TRUE.
1129 : END IF
1130 7334 : CALL scf_c_create(scf_control)
1131 7334 : CALL scf_c_read_parameters(scf_control, dft_section)
1132 : ! *** Allocate the data structure for Quickstep energies ***
1133 7334 : CALL allocate_qs_energy(energy)
1134 :
1135 : ! check for orthogonal basis
1136 7334 : has_unit_metric = .FALSE.
1137 7334 : IF (dft_control%qs_control%semi_empirical) THEN
1138 998 : IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
1139 : END IF
1140 7334 : IF (dft_control%qs_control%dftb) THEN
1141 222 : IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
1142 : END IF
1143 7334 : CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1144 :
1145 : ! *** Activate the interpolation ***
1146 : CALL wfi_create(wf_history, &
1147 : interpolation_method_nr= &
1148 : dft_control%qs_control%wf_interpolation_method_nr, &
1149 : extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1150 7334 : has_unit_metric=has_unit_metric)
1151 :
1152 : ! *** Set the current Quickstep environment ***
1153 : CALL set_qs_env(qs_env=qs_env, &
1154 : scf_control=scf_control, &
1155 7334 : wf_history=wf_history)
1156 :
1157 : CALL qs_subsys_set(subsys, &
1158 : cell_ref=cell_ref, &
1159 : use_ref_cell=use_ref_cell, &
1160 : energy=energy, &
1161 7334 : force=force)
1162 :
1163 7334 : CALL get_qs_env(qs_env, ks_env=ks_env)
1164 7334 : CALL set_ks_env(ks_env, dft_control=dft_control)
1165 :
1166 : CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1167 7334 : local_particles=local_particles, cell=cell)
1168 :
1169 7334 : CALL distribution_1d_release(local_particles)
1170 7334 : CALL distribution_1d_release(local_molecules)
1171 7334 : CALL wfi_release(wf_history)
1172 :
1173 : CALL get_qs_env(qs_env=qs_env, &
1174 : atomic_kind_set=atomic_kind_set, &
1175 : dft_control=dft_control, &
1176 7334 : scf_control=scf_control)
1177 :
1178 : ! decide what conditions need mo_derivs
1179 : ! right now, this only appears to be OT
1180 7334 : IF (dft_control%qs_control%do_ls_scf .OR. &
1181 : dft_control%qs_control%do_almo_scf) THEN
1182 410 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1183 : ELSE
1184 6924 : IF (scf_control%use_ot) THEN
1185 1996 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.TRUE.)
1186 : ELSE
1187 4928 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1188 : END IF
1189 : END IF
1190 :
1191 : ! XXXXXXX this is backwards XXXXXXXX
1192 7334 : dft_control%smear = scf_control%smear%do_smear
1193 :
1194 : ! Periodic efield needs equal occupation and orbital gradients
1195 7334 : IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1196 6202 : IF (dft_control%apply_period_efield) THEN
1197 26 : CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1198 26 : IF (.NOT. orb_gradient) THEN
1199 : CALL cp_abort(__LOCATION__, "Periodic Efield needs orbital gradient and direct optimization."// &
1200 0 : " Use the OT optimization method.")
1201 : END IF
1202 26 : IF (dft_control%smear) THEN
1203 : CALL cp_abort(__LOCATION__, "Periodic Efield needs equal occupation numbers."// &
1204 0 : " Smearing option is not possible.")
1205 : END IF
1206 : END IF
1207 : END IF
1208 :
1209 : ! Initialize the GAPW local densities and potentials
1210 7334 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1211 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1212 : ! *** Allocate and initialize the set of atomic densities ***
1213 922 : NULLIFY (rho_atom_set)
1214 922 : gapw_control => dft_control%qs_control%gapw_control
1215 922 : CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1216 922 : CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1217 922 : IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1218 816 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1219 : ! *** Allocate and initialize the compensation density rho0 ***
1220 816 : CALL init_rho0(local_rho_set, qs_env, gapw_control)
1221 : ! *** Allocate and Initialize the local coulomb term ***
1222 816 : CALL init_coulomb_local(qs_env%hartree_local, natom)
1223 : END IF
1224 : ! NLCC
1225 922 : CALL init_gapw_nlcc(qs_kind_set)
1226 6412 : ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1227 : ! allocate local ri environment
1228 : ! nothing to do here?
1229 6372 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1230 : ! allocate ri environment
1231 : ! nothing to do here?
1232 6372 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1233 998 : NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1234 998 : natom = SIZE(particle_set)
1235 998 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1236 998 : se_control => dft_control%qs_control%se_control
1237 :
1238 : ! Make the cutoff radii choice a bit smarter
1239 998 : CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1240 :
1241 1994 : SELECT CASE (dft_control%qs_control%method_id)
1242 : CASE DEFAULT
1243 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1244 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1245 : ! Neighbor lists have to be MAX(interaction range, orbital range)
1246 : ! set new kind radius
1247 998 : CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1248 : END SELECT
1249 : ! Initialize to zero the max multipole to treat in the EWALD scheme..
1250 998 : se_control%max_multipole = do_multipole_none
1251 : ! check for Ewald
1252 998 : IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1253 512 : ALLOCATE (ewald_env)
1254 32 : CALL ewald_env_create(ewald_env, para_env)
1255 32 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1256 32 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1257 32 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1258 : print_section => section_vals_get_subs_vals(qs_env%input, &
1259 32 : "PRINT%GRID_INFORMATION")
1260 32 : CALL read_ewald_section(ewald_env, ewald_section)
1261 : ! Create ewald grids
1262 32 : ALLOCATE (ewald_pw)
1263 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1264 32 : print_section=print_section)
1265 : ! Initialize ewald grids
1266 32 : CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1267 : ! Setup the nonbond environment (real space part of Ewald)
1268 32 : CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1269 : ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1270 32 : IF (se_control%do_ewald) THEN
1271 30 : CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1272 : END IF
1273 : CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1274 32 : r_val=verlet_skin)
1275 32 : ALLOCATE (se_nonbond_env)
1276 : CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.TRUE., &
1277 : do_electrostatics=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1278 32 : ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.FALSE.)
1279 : ! Create and Setup NDDO multipole environment
1280 32 : CALL nddo_mpole_setup(se_nddo_mpole, natom)
1281 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1282 32 : se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1283 : ! Handle the residual integral part 1/R^3
1284 : CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1285 32 : dft_control%qs_control%method_id)
1286 : END IF
1287 : ! Taper function
1288 : CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1289 : se_control%taper_cou, se_control%range_cou, &
1290 : se_control%taper_exc, se_control%range_exc, &
1291 : se_control%taper_scr, se_control%range_scr, &
1292 998 : se_control%taper_lrc, se_control%range_lrc)
1293 998 : CALL set_qs_env(qs_env, se_taper=se_taper)
1294 : ! Store integral environment
1295 998 : CALL semi_empirical_si_create(se_store_int_env, se_section)
1296 998 : CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1297 : END IF
1298 :
1299 : ! Initialize possible dispersion parameters
1300 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1301 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1302 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1303 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1304 7334 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1305 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1306 26020 : ALLOCATE (dispersion_env)
1307 5204 : NULLIFY (xc_section)
1308 5204 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1309 5204 : CALL qs_dispersion_env_set(dispersion_env, xc_section)
1310 5204 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1311 94 : NULLIFY (pp_section)
1312 94 : pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1313 94 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1314 5110 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1315 46 : NULLIFY (nl_section)
1316 46 : nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1317 46 : CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1318 : END IF
1319 5204 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1320 2130 : ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1321 1110 : ALLOCATE (dispersion_env)
1322 : ! set general defaults
1323 : dispersion_env%doabc = .FALSE.
1324 : dispersion_env%c9cnst = .FALSE.
1325 : dispersion_env%lrc = .FALSE.
1326 : dispersion_env%srb = .FALSE.
1327 : dispersion_env%verbose = .FALSE.
1328 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1329 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1330 : dispersion_env%d3_exclude_pair)
1331 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1332 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1333 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1334 222 : IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1335 14 : dispersion_env%type = xc_vdw_fun_pairpot
1336 14 : dispersion_env%pp_type = vdw_pairpot_dftd3
1337 14 : dispersion_env%eps_cn = dftb_control%epscn
1338 14 : dispersion_env%s6 = dftb_control%sd3(1)
1339 14 : dispersion_env%sr6 = dftb_control%sd3(2)
1340 14 : dispersion_env%s8 = dftb_control%sd3(3)
1341 : dispersion_env%domol = .FALSE.
1342 14 : dispersion_env%kgc8 = 0._dp
1343 14 : dispersion_env%rc_disp = dftb_control%rcdisp
1344 14 : dispersion_env%exp_pre = 0._dp
1345 14 : dispersion_env%scaling = 0._dp
1346 14 : dispersion_env%nd3_exclude_pair = 0
1347 14 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1348 14 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1349 208 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1350 2 : dispersion_env%type = xc_vdw_fun_pairpot
1351 2 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1352 2 : dispersion_env%eps_cn = dftb_control%epscn
1353 2 : dispersion_env%s6 = dftb_control%sd3bj(1)
1354 2 : dispersion_env%a1 = dftb_control%sd3bj(2)
1355 2 : dispersion_env%s8 = dftb_control%sd3bj(3)
1356 2 : dispersion_env%a2 = dftb_control%sd3bj(4)
1357 : dispersion_env%domol = .FALSE.
1358 2 : dispersion_env%kgc8 = 0._dp
1359 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1360 2 : dispersion_env%exp_pre = 0._dp
1361 2 : dispersion_env%scaling = 0._dp
1362 2 : dispersion_env%nd3_exclude_pair = 0
1363 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1364 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1365 206 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1366 2 : dispersion_env%type = xc_vdw_fun_pairpot
1367 2 : dispersion_env%pp_type = vdw_pairpot_dftd2
1368 2 : dispersion_env%exp_pre = dftb_control%exp_pre
1369 2 : dispersion_env%scaling = dftb_control%scaling
1370 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1371 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1372 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1373 : ELSE
1374 204 : dispersion_env%type = xc_vdw_fun_none
1375 : END IF
1376 222 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1377 1908 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1378 4550 : ALLOCATE (dispersion_env)
1379 : ! set general defaults
1380 : dispersion_env%doabc = .FALSE.
1381 : dispersion_env%c9cnst = .FALSE.
1382 : dispersion_env%lrc = .FALSE.
1383 : dispersion_env%srb = .FALSE.
1384 : dispersion_env%verbose = .FALSE.
1385 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1386 : dispersion_env%r0ab, dispersion_env%rcov, &
1387 : dispersion_env%r2r4, dispersion_env%cn, &
1388 : dispersion_env%cnkind, dispersion_env%cnlist, &
1389 : dispersion_env%d3_exclude_pair)
1390 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1391 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1392 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1393 910 : dispersion_env%type = xc_vdw_fun_pairpot
1394 910 : dispersion_env%eps_cn = xtb_control%epscn
1395 910 : dispersion_env%s6 = xtb_control%s6
1396 910 : dispersion_env%s8 = xtb_control%s8
1397 910 : dispersion_env%a1 = xtb_control%a1
1398 910 : dispersion_env%a2 = xtb_control%a2
1399 : dispersion_env%domol = .FALSE.
1400 910 : dispersion_env%kgc8 = 0._dp
1401 910 : dispersion_env%rc_disp = xtb_control%rcdisp
1402 910 : dispersion_env%rc_d4 = xtb_control%rcdisp
1403 910 : dispersion_env%exp_pre = 0._dp
1404 910 : dispersion_env%scaling = 0._dp
1405 910 : dispersion_env%nd3_exclude_pair = 0
1406 910 : dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1407 : !
1408 1190 : SELECT CASE (xtb_control%vdw_type)
1409 : CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1410 280 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1411 280 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1412 280 : IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1413 : CASE (xtb_vdw_type_d4)
1414 630 : dispersion_env%pp_type = vdw_pairpot_dftd4
1415 630 : dispersion_env%ref_functional = "none"
1416 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1417 630 : dispersion_env, para_env=para_env)
1418 630 : dispersion_env%cnfun = 2
1419 : CASE DEFAULT
1420 910 : CPABORT("vdw type")
1421 : END SELECT
1422 910 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1423 998 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1424 4990 : ALLOCATE (dispersion_env)
1425 : ! set general defaults
1426 : dispersion_env%doabc = .FALSE.
1427 : dispersion_env%c9cnst = .FALSE.
1428 : dispersion_env%lrc = .FALSE.
1429 : dispersion_env%srb = .FALSE.
1430 : dispersion_env%verbose = .FALSE.
1431 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1432 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1433 : dispersion_env%d3_exclude_pair)
1434 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1435 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1436 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1437 998 : IF (se_control%dispersion) THEN
1438 6 : dispersion_env%type = xc_vdw_fun_pairpot
1439 6 : dispersion_env%pp_type = vdw_pairpot_dftd3
1440 6 : dispersion_env%eps_cn = se_control%epscn
1441 6 : dispersion_env%s6 = se_control%sd3(1)
1442 6 : dispersion_env%sr6 = se_control%sd3(2)
1443 6 : dispersion_env%s8 = se_control%sd3(3)
1444 : dispersion_env%domol = .FALSE.
1445 6 : dispersion_env%kgc8 = 0._dp
1446 6 : dispersion_env%rc_disp = se_control%rcdisp
1447 6 : dispersion_env%exp_pre = 0._dp
1448 6 : dispersion_env%scaling = 0._dp
1449 6 : dispersion_env%nd3_exclude_pair = 0
1450 6 : dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1451 6 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1452 : ELSE
1453 992 : dispersion_env%type = xc_vdw_fun_none
1454 : END IF
1455 998 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1456 : END IF
1457 :
1458 : ! Initialize possible geomertical counterpoise correction potential
1459 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1460 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1461 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1462 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1463 7334 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1464 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1465 5204 : ALLOCATE (gcp_env)
1466 5204 : NULLIFY (xc_section)
1467 5204 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1468 5204 : CALL qs_gcp_env_set(gcp_env, xc_section)
1469 5204 : CALL qs_gcp_init(qs_env, gcp_env)
1470 5204 : CALL set_qs_env(qs_env, gcp_env=gcp_env)
1471 : END IF
1472 :
1473 : ! *** Allocate the MO data types ***
1474 7334 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1475 :
1476 : ! the total number of electrons
1477 7334 : nelectron = nelectron - dft_control%charge
1478 :
1479 7334 : IF (dft_control%multiplicity == 0) THEN
1480 6124 : IF (MODULO(nelectron, 2) == 0) THEN
1481 5649 : dft_control%multiplicity = 1
1482 : ELSE
1483 475 : dft_control%multiplicity = 2
1484 : END IF
1485 : END IF
1486 :
1487 7334 : multiplicity = dft_control%multiplicity
1488 :
1489 7334 : IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1490 0 : CPABORT("nspins should be 1 or 2 for the time being ...")
1491 : END IF
1492 :
1493 7334 : IF ((MODULO(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1494 12 : IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1495 0 : CPABORT("Use the LSD option for an odd number of electrons")
1496 : END IF
1497 : END IF
1498 :
1499 : ! The transition potential method to calculate XAS needs LSD
1500 7334 : IF (dft_control%do_xas_calculation) THEN
1501 42 : IF (dft_control%nspins == 1) THEN
1502 0 : CPABORT("Use the LSD option for XAS with transition potential")
1503 : END IF
1504 : END IF
1505 :
1506 : ! assigning the number of states per spin initial version, not yet very
1507 : ! general. Should work for an even number of electrons and a single
1508 : ! additional electron this set of options that requires full matrices,
1509 : ! however, makes things a bit ugly right now.... we try to make a
1510 : ! distinction between the number of electrons per spin and the number of
1511 : ! MOs per spin this should allow the use of fractional occupations later
1512 : ! on
1513 7334 : IF (dft_control%qs_control%ofgpw) THEN
1514 :
1515 0 : IF (dft_control%nspins == 1) THEN
1516 0 : maxocc = nelectron
1517 0 : nelectron_spin(1) = nelectron
1518 0 : nelectron_spin(2) = 0
1519 0 : n_mo(1) = 1
1520 0 : n_mo(2) = 0
1521 : ELSE
1522 0 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1523 0 : CPABORT("LSD: try to use a different multiplicity")
1524 : END IF
1525 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1526 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1527 0 : IF (nelectron_spin(1) < 0) THEN
1528 0 : CPABORT("LSD: too few electrons for this multiplicity")
1529 : END IF
1530 0 : maxocc = MAXVAL(nelectron_spin)
1531 0 : n_mo(1) = MIN(nelectron_spin(1), 1)
1532 0 : n_mo(2) = MIN(nelectron_spin(2), 1)
1533 : END IF
1534 :
1535 : ELSE
1536 :
1537 7334 : IF (dft_control%nspins == 1) THEN
1538 5721 : maxocc = 2.0_dp
1539 5721 : nelectron_spin(1) = nelectron
1540 5721 : nelectron_spin(2) = 0
1541 5721 : IF (MODULO(nelectron, 2) == 0) THEN
1542 5709 : n_mo(1) = nelectron/2
1543 : ELSE
1544 12 : n_mo(1) = INT(nelectron/2._dp) + 1
1545 : END IF
1546 5721 : n_mo(2) = 0
1547 : ELSE
1548 1613 : maxocc = 1.0_dp
1549 :
1550 : ! The simplist spin distribution is written here. Special cases will
1551 : ! need additional user input
1552 1613 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1553 0 : CPABORT("LSD: try to use a different multiplicity")
1554 : END IF
1555 :
1556 1613 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1557 1613 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1558 :
1559 1613 : IF (nelectron_spin(2) < 0) THEN
1560 0 : CPABORT("LSD: too few electrons for this multiplicity")
1561 : END IF
1562 :
1563 1613 : n_mo(1) = nelectron_spin(1)
1564 1613 : n_mo(2) = nelectron_spin(2)
1565 :
1566 : END IF
1567 :
1568 : END IF
1569 :
1570 : ! Read the total_zeff_corr here [SGh]
1571 7334 : CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1572 : ! store it in qs_env
1573 7334 : qs_env%total_zeff_corr = total_zeff_corr
1574 :
1575 : ! store the number of electrons once an for all
1576 : CALL qs_subsys_set(subsys, &
1577 : nelectron_total=nelectron, &
1578 7334 : nelectron_spin=nelectron_spin)
1579 :
1580 : ! Check and set number of added (unoccupied) MOs
1581 7334 : IF (dft_control%nspins == 2) THEN
1582 1613 : IF (scf_control%added_mos(2) < 0) THEN
1583 128 : n_mo_add = n_ao - n_mo(2) ! use all available MOs
1584 1485 : ELSEIF (scf_control%added_mos(2) > 0) THEN
1585 : n_mo_add = scf_control%added_mos(2)
1586 : ELSE
1587 1339 : n_mo_add = scf_control%added_mos(1)
1588 : END IF
1589 1613 : IF (n_mo_add > n_ao - n_mo(2)) THEN
1590 24 : CPWARN("More ADDED_MOs requested for beta spin than available.")
1591 : END IF
1592 1613 : scf_control%added_mos(2) = MIN(n_mo_add, n_ao - n_mo(2))
1593 1613 : n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1594 : END IF
1595 :
1596 : ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1597 : ! reduction in the number of available unoccupied molecular orbitals.
1598 : ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1599 : ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1600 : ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1601 : ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1602 : ! due to the following assignment instruction above:
1603 : ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1604 7334 : IF (scf_control%added_mos(1) < 0) THEN
1605 668 : scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1606 6666 : ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1607 : CALL cp_warn(__LOCATION__, &
1608 : "More added MOs requested than available. "// &
1609 : "The full set of unoccupied MOs will be used. "// &
1610 : "Use 'ADDED_MOS -1' to always use all available MOs "// &
1611 108 : "and to get rid of this warning.")
1612 : END IF
1613 7334 : scf_control%added_mos(1) = MIN(scf_control%added_mos(1), n_ao - n_mo(1))
1614 7334 : n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1615 :
1616 7334 : IF (dft_control%nspins == 2) THEN
1617 1613 : IF (n_mo(2) > n_mo(1)) &
1618 : CALL cp_warn(__LOCATION__, &
1619 : "More beta than alpha MOs requested. "// &
1620 0 : "The number of beta MOs will be reduced to the number alpha MOs.")
1621 1613 : n_mo(2) = MIN(n_mo(1), n_mo(2))
1622 1613 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1623 1613 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1624 : END IF
1625 :
1626 : ! kpoints
1627 7334 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1628 7334 : IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1629 : ! we need equal number of calculated states
1630 20 : IF (n_mo(2) /= n_mo(1)) &
1631 : CALL cp_warn(__LOCATION__, &
1632 : "Kpoints: Different number of MOs requested. "// &
1633 0 : "The number of beta MOs will be set to the number alpha MOs.")
1634 20 : n_mo(2) = n_mo(1)
1635 20 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1636 20 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1637 : END IF
1638 :
1639 : ! Compatibility checks for smearing
1640 7334 : IF (scf_control%smear%do_smear) THEN
1641 896 : IF (scf_control%added_mos(1) == 0) THEN
1642 0 : CPABORT("Extra MOs (ADDED_MOS) are required for smearing")
1643 : END IF
1644 : END IF
1645 :
1646 : ! *** Some options require that all MOs are computed ... ***
1647 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
1648 : "PRINT%MO/CARTESIAN"), &
1649 : cp_p_file) .OR. &
1650 : (scf_control%level_shift /= 0.0_dp) .OR. &
1651 7334 : (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1652 : (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1653 7490 : n_mo(:) = n_ao
1654 : END IF
1655 :
1656 : ! Compatibility checks for ROKS
1657 7334 : IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1658 36 : IF (scf_control%roks_scheme == general_roks) THEN
1659 0 : CPWARN("General ROKS scheme is not yet tested!")
1660 : END IF
1661 36 : IF (scf_control%smear%do_smear) THEN
1662 : CALL cp_abort(__LOCATION__, &
1663 : "The options ROKS and SMEAR are not compatible. "// &
1664 0 : "Try UKS instead of ROKS")
1665 : END IF
1666 : END IF
1667 7334 : IF (dft_control%low_spin_roks) THEN
1668 8 : SELECT CASE (dft_control%qs_control%method_id)
1669 : CASE DEFAULT
1670 : CASE (do_method_xtb, do_method_dftb)
1671 : CALL cp_abort(__LOCATION__, &
1672 0 : "xTB/DFTB methods are not compatible with low spin ROKS.")
1673 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1674 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1675 : CALL cp_abort(__LOCATION__, &
1676 8 : "SE methods are not compatible with low spin ROKS.")
1677 : END SELECT
1678 : END IF
1679 :
1680 : ! in principle the restricted calculation could be performed
1681 : ! using just one set of MOs and special casing most of the code
1682 : ! right now we'll just take care of what is effectively an additional constraint
1683 : ! at as few places as possible, just duplicating the beta orbitals
1684 7334 : IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1685 : ! it is really not yet tested till the end ! Joost
1686 23 : WRITE (output_unit, *) ""
1687 23 : WRITE (output_unit, *) " **************************************"
1688 23 : WRITE (output_unit, *) " restricted calculation cutting corners"
1689 23 : WRITE (output_unit, *) " experimental feature, check code "
1690 23 : WRITE (output_unit, *) " **************************************"
1691 : END IF
1692 :
1693 : ! no point in allocating these things here ?
1694 7334 : IF (dft_control%qs_control%do_ls_scf) THEN
1695 344 : NULLIFY (mos)
1696 : ELSE
1697 29559 : ALLOCATE (mos(dft_control%nspins))
1698 15579 : DO ispin = 1, dft_control%nspins
1699 : CALL allocate_mo_set(mo_set=mos(ispin), &
1700 : nao=n_ao, &
1701 : nmo=n_mo(ispin), &
1702 : nelectron=nelectron_spin(ispin), &
1703 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1704 : maxocc=maxocc, &
1705 15579 : flexible_electron_count=dft_control%relax_multiplicity)
1706 : END DO
1707 : END IF
1708 :
1709 7334 : CALL set_qs_env(qs_env, mos=mos)
1710 :
1711 : ! allocate mos when switch_surf_dip is triggered [SGh]
1712 7334 : IF (dft_control%switch_surf_dip) THEN
1713 8 : ALLOCATE (mos_last_converged(dft_control%nspins))
1714 4 : DO ispin = 1, dft_control%nspins
1715 : CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1716 : nao=n_ao, &
1717 : nmo=n_mo(ispin), &
1718 : nelectron=nelectron_spin(ispin), &
1719 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1720 : maxocc=maxocc, &
1721 4 : flexible_electron_count=dft_control%relax_multiplicity)
1722 : END DO
1723 2 : CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1724 : END IF
1725 :
1726 7334 : IF (.NOT. be_silent) THEN
1727 : ! Print the DFT control parameters
1728 7328 : CALL write_dft_control(dft_control, dft_section)
1729 :
1730 : ! Print the vdW control parameters
1731 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1732 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1733 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1734 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1735 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1736 : dft_control%qs_control%method_id == do_method_dftb .OR. &
1737 7328 : dft_control%qs_control%method_id == do_method_xtb .OR. &
1738 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1739 6330 : CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1740 6330 : CALL qs_write_dispersion(qs_env, dispersion_env)
1741 : END IF
1742 :
1743 : ! Print the Quickstep control parameters
1744 7328 : CALL write_qs_control(dft_control%qs_control, dft_section)
1745 :
1746 : ! Print the ADMM control parameters
1747 7328 : IF (dft_control%do_admm) THEN
1748 442 : CALL write_admm_control(dft_control%admm_control, dft_section)
1749 : END IF
1750 :
1751 : ! Print XES/XAS control parameters
1752 7328 : IF (dft_control%do_xas_calculation) THEN
1753 42 : CALL cite_reference(Iannuzzi2007)
1754 : !CALL write_xas_control(dft_control%xas_control,dft_section)
1755 : END IF
1756 :
1757 : ! Print the unnormalized basis set information (input data)
1758 7328 : CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1759 :
1760 : ! Print the atomic kind set
1761 7328 : CALL write_qs_kind_set(qs_kind_set, subsys_section)
1762 :
1763 : ! Print the molecule kind set
1764 7328 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1765 :
1766 : ! Print the total number of kinds, atoms, basis functions etc.
1767 7328 : CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1768 :
1769 : ! Print the atomic coordinates
1770 7328 : CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1771 :
1772 : ! Print the interatomic distances
1773 7328 : CALL write_particle_distances(particle_set, cell, subsys_section)
1774 :
1775 : ! Print the requested structure data
1776 7328 : CALL write_structure_data(particle_set, cell, subsys_section)
1777 :
1778 : ! Print symmetry information
1779 7328 : CALL write_symmetry(particle_set, cell, subsys_section)
1780 :
1781 : ! Print the SCF parameters
1782 7328 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1783 : (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1784 6918 : CALL scf_c_write_parameters(scf_control, dft_section)
1785 : END IF
1786 : END IF
1787 :
1788 : ! Sets up pw_env, qs_charges, mpools ...
1789 7334 : CALL qs_env_setup(qs_env)
1790 :
1791 : ! Allocate and initialise rho0 soft on the global grid
1792 7334 : IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1793 816 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1794 816 : CALL rho0_s_grid_create(pw_env, rho0_mpole)
1795 : END IF
1796 :
1797 7334 : IF (output_unit > 0) CALL m_flush(output_unit)
1798 7334 : CALL timestop(handle)
1799 :
1800 73340 : END SUBROUTINE qs_init_subsys
1801 :
1802 : ! **************************************************************************************************
1803 : !> \brief Write the total number of kinds, atoms, etc. to the logical unit
1804 : !> number lunit.
1805 : !> \param qs_kind_set ...
1806 : !> \param particle_set ...
1807 : !> \param force_env_section ...
1808 : !> \author Creation (06.10.2000)
1809 : ! **************************************************************************************************
1810 7328 : SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1811 :
1812 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1813 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1814 : TYPE(section_vals_type), POINTER :: force_env_section
1815 :
1816 : INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1817 : nkind, npgf, nset, nsgf, nshell, &
1818 : output_unit
1819 : TYPE(cp_logger_type), POINTER :: logger
1820 :
1821 7328 : NULLIFY (logger)
1822 7328 : logger => cp_get_default_logger()
1823 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1824 7328 : extension=".Log")
1825 :
1826 7328 : IF (output_unit > 0) THEN
1827 3687 : natom = SIZE(particle_set)
1828 3687 : nkind = SIZE(qs_kind_set)
1829 :
1830 : CALL get_qs_kind_set(qs_kind_set, &
1831 : maxlgto=maxlgto, &
1832 : ncgf=ncgf, &
1833 : npgf=npgf, &
1834 : nset=nset, &
1835 : nsgf=nsgf, &
1836 : nshell=nshell, &
1837 : maxlppl=maxlppl, &
1838 3687 : maxlppnl=maxlppnl)
1839 :
1840 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1841 3687 : "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1842 :
1843 3687 : IF (nset + npgf + ncgf > 0) THEN
1844 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1845 3687 : "Total number of", &
1846 3687 : "- Atomic kinds: ", nkind, &
1847 3687 : "- Atoms: ", natom, &
1848 3687 : "- Shell sets: ", nset, &
1849 3687 : "- Shells: ", nshell, &
1850 3687 : "- Primitive Cartesian functions: ", npgf, &
1851 3687 : "- Cartesian basis functions: ", ncgf, &
1852 7374 : "- Spherical basis functions: ", nsgf
1853 0 : ELSE IF (nshell + nsgf > 0) THEN
1854 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1855 0 : "Total number of", &
1856 0 : "- Atomic kinds: ", nkind, &
1857 0 : "- Atoms: ", natom, &
1858 0 : "- Shells: ", nshell, &
1859 0 : "- Spherical basis functions: ", nsgf
1860 : ELSE
1861 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1862 0 : "Total number of", &
1863 0 : "- Atomic kinds: ", nkind, &
1864 0 : "- Atoms: ", natom
1865 : END IF
1866 :
1867 3687 : IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1868 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
1869 1886 : "Maximum angular momentum of the", &
1870 1886 : "- Orbital basis functions: ", maxlgto, &
1871 1886 : "- Local part of the GTH pseudopotential: ", maxlppl, &
1872 3772 : "- Non-local part of the GTH pseudopotential: ", maxlppnl
1873 1801 : ELSEIF (maxlppl > -1) THEN
1874 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
1875 464 : "Maximum angular momentum of the", &
1876 464 : "- Orbital basis functions: ", maxlgto, &
1877 928 : "- Local part of the GTH pseudopotential: ", maxlppl
1878 : ELSE
1879 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T75,I6)") &
1880 1337 : "Maximum angular momentum of the orbital basis functions: ", maxlgto
1881 : END IF
1882 :
1883 : ! LRI_AUX BASIS
1884 : CALL get_qs_kind_set(qs_kind_set, &
1885 : maxlgto=maxlgto, &
1886 : ncgf=ncgf, &
1887 : npgf=npgf, &
1888 : nset=nset, &
1889 : nsgf=nsgf, &
1890 : nshell=nshell, &
1891 3687 : basis_type="LRI_AUX")
1892 3687 : IF (nset + npgf + ncgf > 0) THEN
1893 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1894 135 : "LRI_AUX Basis: ", &
1895 135 : "Total number of", &
1896 135 : "- Shell sets: ", nset, &
1897 135 : "- Shells: ", nshell, &
1898 135 : "- Primitive Cartesian functions: ", npgf, &
1899 135 : "- Cartesian basis functions: ", ncgf, &
1900 270 : "- Spherical basis functions: ", nsgf
1901 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
1902 135 : " Maximum angular momentum ", maxlgto
1903 : END IF
1904 :
1905 : ! RI_HXC BASIS
1906 : CALL get_qs_kind_set(qs_kind_set, &
1907 : maxlgto=maxlgto, &
1908 : ncgf=ncgf, &
1909 : npgf=npgf, &
1910 : nset=nset, &
1911 : nsgf=nsgf, &
1912 : nshell=nshell, &
1913 3687 : basis_type="RI_HXC")
1914 3687 : IF (nset + npgf + ncgf > 0) THEN
1915 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1916 111 : "RI_HXC Basis: ", &
1917 111 : "Total number of", &
1918 111 : "- Shell sets: ", nset, &
1919 111 : "- Shells: ", nshell, &
1920 111 : "- Primitive Cartesian functions: ", npgf, &
1921 111 : "- Cartesian basis functions: ", ncgf, &
1922 222 : "- Spherical basis functions: ", nsgf
1923 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
1924 111 : " Maximum angular momentum ", maxlgto
1925 : END IF
1926 :
1927 : ! AUX_FIT BASIS
1928 : CALL get_qs_kind_set(qs_kind_set, &
1929 : maxlgto=maxlgto, &
1930 : ncgf=ncgf, &
1931 : npgf=npgf, &
1932 : nset=nset, &
1933 : nsgf=nsgf, &
1934 : nshell=nshell, &
1935 3687 : basis_type="AUX_FIT")
1936 3687 : IF (nset + npgf + ncgf > 0) THEN
1937 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1938 332 : "AUX_FIT ADMM-Basis: ", &
1939 332 : "Total number of", &
1940 332 : "- Shell sets: ", nset, &
1941 332 : "- Shells: ", nshell, &
1942 332 : "- Primitive Cartesian functions: ", npgf, &
1943 332 : "- Cartesian basis functions: ", ncgf, &
1944 664 : "- Spherical basis functions: ", nsgf
1945 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
1946 332 : " Maximum angular momentum ", maxlgto
1947 : END IF
1948 :
1949 : END IF
1950 : CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
1951 7328 : "PRINT%TOTAL_NUMBERS")
1952 :
1953 7328 : END SUBROUTINE write_total_numbers
1954 :
1955 : END MODULE qs_environment
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