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 : 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 : tblite_header,&
88 : xtb_header
89 : USE hfx_types, ONLY: compare_hfx_sections,&
90 : hfx_create
91 : USE input_constants, ONLY: &
92 : dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
93 : do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
94 : do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
95 : do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
96 : do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
97 : rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
98 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, &
99 : wfi_linear_wf_method_nr, wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, &
100 : xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
101 : USE input_section_types, ONLY: section_vals_get,&
102 : section_vals_get_subs_vals,&
103 : section_vals_type,&
104 : section_vals_val_get
105 : USE kg_environment, ONLY: kg_env_create
106 : USE kinds, ONLY: default_string_length,&
107 : dp
108 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
109 : kpoint_initialize,&
110 : kpoint_initialize_mos
111 : USE kpoint_types, ONLY: get_kpoint_info,&
112 : kpoint_create,&
113 : kpoint_type,&
114 : read_kpoint_section,&
115 : write_kpoint_info
116 : USE lri_environment_init, ONLY: lri_env_basis,&
117 : lri_env_init
118 : USE lri_environment_types, ONLY: lri_environment_type
119 : USE machine, ONLY: m_flush
120 : USE mathconstants, ONLY: pi
121 : USE message_passing, ONLY: mp_para_env_type
122 : USE molecule_kind_types, ONLY: molecule_kind_type,&
123 : write_molecule_kind_set
124 : USE molecule_types, ONLY: molecule_type
125 : USE mp2_setup, ONLY: read_mp2_section
126 : USE mp2_types, ONLY: mp2_env_create,&
127 : mp2_type
128 : USE multipole_types, ONLY: do_multipole_none
129 : USE orbital_pointers, ONLY: init_orbital_pointers
130 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
131 : USE particle_methods, ONLY: write_particle_distances,&
132 : write_qs_particle_coordinates,&
133 : write_structure_data
134 : USE particle_types, ONLY: particle_type
135 : USE physcon, ONLY: kelvin
136 : USE pw_env_types, ONLY: pw_env_type
137 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
138 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
139 : USE qs_dftb_parameters, ONLY: qs_dftb_param_init
140 : USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
141 : USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
142 : USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
143 : USE qs_dispersion_types, ONLY: qs_dispersion_type
144 : USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
145 : qs_write_dispersion
146 : USE qs_energy_types, ONLY: allocate_qs_energy,&
147 : qs_energy_type
148 : USE qs_environment_methods, ONLY: qs_env_setup
149 : USE qs_environment_types, ONLY: get_qs_env,&
150 : qs_environment_type,&
151 : set_qs_env
152 : USE qs_force_types, ONLY: qs_force_type
153 : USE qs_gcp_types, ONLY: qs_gcp_type
154 : USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
155 : qs_gcp_init
156 : USE qs_harris_types, ONLY: harris_rhoin_init,&
157 : harris_type
158 : USE qs_harris_utils, ONLY: harris_env_create,&
159 : harris_write_input
160 : USE qs_interactions, ONLY: init_interaction_radii,&
161 : init_se_nlradius,&
162 : write_core_charge_radii,&
163 : write_paw_radii,&
164 : write_pgf_orb_radii,&
165 : write_ppl_radii,&
166 : write_ppnl_radii
167 : USE qs_kind_types, ONLY: &
168 : check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
169 : init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
170 : write_qs_kind_set
171 : USE qs_ks_types, ONLY: qs_ks_env_create,&
172 : qs_ks_env_type,&
173 : set_ks_env
174 : USE qs_local_rho_types, ONLY: local_rho_type
175 : USE qs_mo_types, ONLY: allocate_mo_set,&
176 : mo_set_type
177 : USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
178 : USE qs_rho0_methods, ONLY: init_rho0
179 : USE qs_rho0_types, ONLY: rho0_mpole_type
180 : USE qs_rho_atom_methods, ONLY: init_rho_atom
181 : USE qs_rho_atom_types, ONLY: rho_atom_type
182 : USE qs_subsys_methods, ONLY: qs_subsys_create
183 : USE qs_subsys_types, ONLY: qs_subsys_get,&
184 : qs_subsys_set,&
185 : qs_subsys_type
186 : USE qs_wf_history_methods, ONLY: wfi_create,&
187 : wfi_create_for_kp
188 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
189 : wfi_release
190 : USE rel_control_types, ONLY: rel_c_create,&
191 : rel_c_read_parameters,&
192 : rel_control_type
193 : USE scf_control_types, ONLY: scf_c_create,&
194 : scf_c_read_parameters,&
195 : scf_c_write_parameters,&
196 : scf_control_type
197 : USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
198 : USE semi_empirical_int_arrays, ONLY: init_se_intd_array
199 : USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
200 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
201 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
202 : semi_empirical_si_type
203 : USE semi_empirical_types, ONLY: se_taper_create,&
204 : se_taper_type
205 : USE semi_empirical_utils, ONLY: se_cutoff_compatible
206 : USE tblite_interface, ONLY: tb_get_basis,&
207 : tb_init_geometry,&
208 : tb_init_wf,&
209 : tb_set_calculator
210 : USE transport, ONLY: transport_env_create
211 : USE xtb_parameters, ONLY: init_xtb_basis,&
212 : xtb_parameters_init,&
213 : xtb_parameters_set
214 : USE xtb_potentials, ONLY: xtb_pp_radius
215 : USE xtb_types, ONLY: allocate_xtb_atom_param,&
216 : set_xtb_atom_param
217 : #include "./base/base_uses.f90"
218 :
219 : IMPLICIT NONE
220 :
221 : PRIVATE
222 :
223 : ! *** Global parameters ***
224 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
225 :
226 : ! *** Public subroutines ***
227 : PUBLIC :: qs_init
228 :
229 : CONTAINS
230 :
231 : ! **************************************************************************************************
232 : !> \brief Read the input and the database files for the setup of the
233 : !> QUICKSTEP environment.
234 : !> \param qs_env ...
235 : !> \param para_env ...
236 : !> \param root_section ...
237 : !> \param globenv ...
238 : !> \param cp_subsys ...
239 : !> \param kpoint_env ...
240 : !> \param cell ...
241 : !> \param cell_ref ...
242 : !> \param qmmm ...
243 : !> \param qmmm_env_qm ...
244 : !> \param force_env_section ...
245 : !> \param subsys_section ...
246 : !> \param use_motion_section ...
247 : !> \param silent ...
248 : !> \author Creation (22.05.2000,MK)
249 : ! **************************************************************************************************
250 53760 : SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
251 : qmmm, qmmm_env_qm, force_env_section, subsys_section, &
252 : use_motion_section, silent)
253 :
254 : TYPE(qs_environment_type), POINTER :: qs_env
255 : TYPE(mp_para_env_type), POINTER :: para_env
256 : TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
257 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
258 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
259 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
260 : TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
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 7680 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
273 7680 : 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 7680 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
284 7680 : 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 7680 : NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
295 7680 : qs_kind_set, kpoint_section, dft_section, ec_section, &
296 7680 : subsys, ks_env, dft_control, blacs_env)
297 :
298 7680 : CALL set_qs_env(qs_env, input=force_env_section)
299 7680 : 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 7680 : my_qmmm = .FALSE.
305 7680 : IF (PRESENT(qmmm)) my_qmmm = qmmm
306 7680 : qmmm_decoupl = .FALSE.
307 7680 : 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 7680 : CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
316 :
317 : ! Possibly initialize arrays for SE
318 7680 : 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 1216 : is_semi = .TRUE.
326 : CASE DEFAULT
327 7680 : is_semi = .FALSE.
328 : END SELECT
329 :
330 30720 : 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, cell=cell, cell_ref=cell_ref, &
337 7680 : elkind=is_semi, silent=silent)
338 :
339 7680 : ALLOCATE (ks_env)
340 7680 : CALL qs_ks_env_create(ks_env)
341 7680 : CALL set_ks_env(ks_env, subsys=subsys)
342 7680 : 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 7680 : particle_set=particle_set)
351 :
352 7680 : CALL set_ks_env(ks_env, para_env=para_env)
353 7680 : IF (PRESENT(globenv)) THEN
354 : CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
355 7674 : globenv%blacs_repeatable)
356 : ELSE
357 6 : CALL cp_blacs_env_create(blacs_env, para_env)
358 : END IF
359 7680 : CALL set_ks_env(ks_env, blacs_env=blacs_env)
360 7680 : 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 7680 : force_env_section, subsys_section, para_env)
365 :
366 : ! kpoints
367 7680 : 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 7678 : NULLIFY (kpoints)
373 7678 : CALL kpoint_create(kpoints)
374 7678 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
375 7678 : kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
376 7678 : CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
377 7678 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
378 7678 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
379 7678 : CALL write_kpoint_info(kpoints, 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 7680 : subsys_section, silent=silent)
384 :
385 7680 : CALL get_qs_env(qs_env, dft_control=dft_control)
386 7680 : 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 7634 : 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 7680 : 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 7680 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
405 7680 : IF (do_kpoints) THEN
406 180 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
407 180 : CALL kpoint_initialize_mos(kpoints, qs_env%mos)
408 180 : CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
409 180 : CALL wfi_create_for_kp(wf_history)
410 : END IF
411 : ! basis set symmetry rotations
412 7680 : IF (do_kpoints) THEN
413 180 : CALL qs_basis_rotation(qs_env, kpoints)
414 : END IF
415 :
416 : do_hfx = .FALSE.
417 7680 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
418 7680 : CALL section_vals_get(hfx_section, explicit=do_hfx)
419 7680 : CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
420 7680 : IF (do_hfx) THEN
421 : ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
422 5056 : nkp_grid = 1
423 1264 : IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
424 1264 : IF (dft_control%do_admm) THEN
425 494 : basis_type = 'AUX_FIT'
426 : ELSE
427 770 : 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 1264 : nelectron_total=nelectron_total, nkp_grid=nkp_grid)
432 : END IF
433 :
434 7680 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
435 7680 : CALL section_vals_get(mp2_section, explicit=mp2_present)
436 7680 : IF (mp2_present) THEN
437 470 : CPASSERT(ASSOCIATED(qs_env%mp2_env))
438 470 : CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
439 : ! create the EXX section if necessary
440 : do_exx = .FALSE.
441 470 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
442 470 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
443 470 : 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 7680 : 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 7680 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
477 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
478 7680 : l_val=qs_env%excited_state)
479 7680 : NULLIFY (exstate_env)
480 7680 : CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
481 7680 : CALL set_qs_env(qs_env, exstate_env=exstate_env)
482 :
483 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
484 7680 : "PROPERTIES%ET_COUPLING")
485 7680 : CALL section_vals_get(et_coupling_section, explicit=do_et)
486 7680 : IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
487 :
488 7680 : transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
489 7680 : CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
490 7680 : IF (qs_env%do_transport) THEN
491 0 : CALL transport_env_create(qs_env)
492 : END IF
493 :
494 7680 : CALL get_qs_env(qs_env, harris_env=harris_env)
495 7680 : IF (qs_env%harris_method) THEN
496 : ! initialize the Harris input density and potential integrals
497 6 : 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 6 : local_particles, dft_control%nspins)
500 : ! Print information of the HARRIS section
501 6 : CALL harris_write_input(harris_env)
502 : END IF
503 :
504 7680 : NULLIFY (ec_env)
505 7680 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
506 : CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
507 7680 : l_val=qs_env%energy_correction)
508 7680 : ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
509 7680 : CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
510 7680 : CALL set_qs_env(qs_env, ec_env=ec_env)
511 :
512 7680 : IF (qs_env%energy_correction) THEN
513 : ! Energy correction with Hartree-Fock exchange
514 286 : ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
515 286 : CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
516 :
517 286 : IF (ec_env%do_ec_hfx) THEN
518 :
519 : ! Hybrid functionals require same basis
520 28 : IF (ec_env%basis_inconsistent) THEN
521 : CALL cp_abort(__LOCATION__, &
522 : "Energy correction methods with hybrid functionals: "// &
523 : "correction and ground state need to use the same basis. "// &
524 0 : "Checked by comparing basis set names only.")
525 : END IF
526 :
527 : ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
528 28 : IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
529 0 : CALL cp_abort(__LOCATION__, "Need an ADMM input section for ADMM EC to work")
530 : END IF
531 :
532 28 : ec_env%reuse_hfx = .TRUE.
533 28 : IF (.NOT. do_hfx) ec_env%reuse_hfx = .FALSE.
534 28 : CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
535 28 : IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .FALSE.
536 28 : IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .FALSE.
537 :
538 28 : IF (.NOT. ec_env%reuse_hfx) THEN
539 12 : IF (ec_env%do_ec_admm) THEN
540 2 : basis_type = 'AUX_FIT'
541 : ELSE
542 10 : basis_type = 'ORB'
543 : END IF
544 : CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
545 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
546 12 : nelectron_total=nelectron_total)
547 : ELSE
548 16 : ec_env%x_data => qs_env%x_data
549 : END IF
550 : END IF
551 :
552 : ! Print information of the EC section
553 286 : CALL ec_write_input(ec_env)
554 :
555 : END IF
556 :
557 7680 : IF (dft_control%qs_control%do_almo_scf) THEN
558 66 : CALL almo_scf_env_create(qs_env)
559 : END IF
560 :
561 : ! see if we have atomic relativistic corrections
562 7680 : CALL get_qs_env(qs_env, rel_control=rel_control)
563 7680 : IF (rel_control%rel_method /= rel_none) THEN
564 16 : IF (rel_control%rel_transformation == rel_trans_atom) THEN
565 16 : nkind = SIZE(atomic_kind_set)
566 42 : DO ikind = 1, nkind
567 26 : NULLIFY (rtmat)
568 26 : CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
569 42 : IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
570 : END DO
571 : END IF
572 : END IF
573 :
574 7680 : END SUBROUTINE qs_init
575 :
576 : ! **************************************************************************************************
577 : !> \brief Initialize the qs environment (subsys)
578 : !> \param qs_env ...
579 : !> \param para_env ...
580 : !> \param subsys ...
581 : !> \param cell ...
582 : !> \param cell_ref ...
583 : !> \param use_ref_cell ...
584 : !> \param subsys_section ...
585 : !> \param silent ...
586 : !> \author Creation (22.05.2000,MK)
587 : ! **************************************************************************************************
588 7680 : SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
589 : silent)
590 :
591 : TYPE(qs_environment_type), POINTER :: qs_env
592 : TYPE(mp_para_env_type), POINTER :: para_env
593 : TYPE(qs_subsys_type), POINTER :: subsys
594 : TYPE(cell_type), POINTER :: cell, cell_ref
595 : LOGICAL, INTENT(in) :: use_ref_cell
596 : TYPE(section_vals_type), POINTER :: subsys_section
597 : LOGICAL, INTENT(in), OPTIONAL :: silent
598 :
599 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys'
600 :
601 : CHARACTER(len=2) :: element_symbol
602 : INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
603 : maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
604 : nelectron, ngauss, nkind, output_unit, sort_basis, tnadd_method
605 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
606 : INTEGER, DIMENSION(5) :: occ
607 : LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
608 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
609 : has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
610 : REAL(KIND=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
611 : rc, rcut, total_zeff_corr, &
612 : verlet_skin, zeff_correction
613 7680 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
614 : TYPE(cp_logger_type), POINTER :: logger
615 : TYPE(dft_control_type), POINTER :: dft_control
616 : TYPE(dftb_control_type), POINTER :: dftb_control
617 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
618 : TYPE(ewald_environment_type), POINTER :: ewald_env
619 : TYPE(ewald_pw_type), POINTER :: ewald_pw
620 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
621 : TYPE(gapw_control_type), POINTER :: gapw_control
622 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
623 : rhoin_basis, ri_aux_basis_set, &
624 : ri_hfx_basis, ri_xas_basis, &
625 : tmp_basis_set
626 : TYPE(harris_type), POINTER :: harris_env
627 : TYPE(local_rho_type), POINTER :: local_rho_set
628 : TYPE(lri_environment_type), POINTER :: lri_env
629 7680 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
630 7680 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
631 7680 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
632 : TYPE(mp2_type), POINTER :: mp2_env
633 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
634 7680 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
635 : TYPE(pw_env_type), POINTER :: pw_env
636 : TYPE(qs_control_type), POINTER :: qs_control
637 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
638 7680 : POINTER :: dftb_potential
639 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
640 : TYPE(qs_energy_type), POINTER :: energy
641 7680 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
642 : TYPE(qs_gcp_type), POINTER :: gcp_env
643 7680 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
644 : TYPE(qs_kind_type), POINTER :: qs_kind
645 : TYPE(qs_ks_env_type), POINTER :: ks_env
646 : TYPE(qs_wf_history_type), POINTER :: wf_history
647 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
648 7680 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
649 : TYPE(scf_control_type), POINTER :: scf_control
650 : TYPE(se_taper_type), POINTER :: se_taper
651 : TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
652 : ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
653 : pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
654 : xc_section
655 : TYPE(semi_empirical_control_type), POINTER :: se_control
656 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
657 : TYPE(xtb_control_type), POINTER :: xtb_control
658 :
659 7680 : CALL timeset(routineN, handle)
660 7680 : NULLIFY (logger)
661 7680 : logger => cp_get_default_logger()
662 7680 : output_unit = cp_logger_get_default_io_unit(logger)
663 :
664 7680 : be_silent = .FALSE.
665 7680 : IF (PRESENT(silent)) be_silent = silent
666 :
667 7680 : CALL cite_reference(cp2kqs2020)
668 :
669 : ! Initialise the Quickstep environment
670 7680 : NULLIFY (mos, se_taper)
671 7680 : NULLIFY (dft_control)
672 7680 : NULLIFY (energy)
673 7680 : NULLIFY (force)
674 7680 : NULLIFY (local_molecules)
675 7680 : NULLIFY (local_particles)
676 7680 : NULLIFY (scf_control)
677 7680 : NULLIFY (dft_section)
678 7680 : NULLIFY (et_coupling_section)
679 7680 : NULLIFY (ks_env)
680 7680 : NULLIFY (mos_last_converged)
681 7680 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
682 7680 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
683 7680 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
684 : ! reimplemented TDDFPT
685 7680 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
686 7680 : rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
687 :
688 : CALL qs_subsys_get(subsys, particle_set=particle_set, &
689 : qs_kind_set=qs_kind_set, &
690 : atomic_kind_set=atomic_kind_set, &
691 : molecule_set=molecule_set, &
692 7680 : molecule_kind_set=molecule_kind_set)
693 :
694 : ! *** Read the input section with the DFT control parameters ***
695 7680 : CALL read_dft_control(dft_control, dft_section)
696 :
697 : ! set periodicity flag
698 30720 : dft_control%qs_control%periodicity = SUM(cell%perd)
699 :
700 : ! Read the input section with the Quickstep control parameters
701 7680 : CALL read_qs_section(dft_control%qs_control, qs_section)
702 :
703 : ! *** Print the Quickstep program banner (copyright and version number) ***
704 7680 : IF (.NOT. be_silent) THEN
705 7674 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
706 7674 : CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
707 5462 : SELECT CASE (method_id)
708 : CASE DEFAULT
709 5462 : CALL qs_header(iw)
710 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
711 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
712 1000 : CALL se_header(iw)
713 : CASE (do_method_dftb)
714 222 : CALL dftb_header(iw)
715 : CASE (do_method_xtb)
716 7674 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
717 50 : CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
718 : ELSE
719 940 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
720 940 : CALL xtb_header(iw, gfn_type)
721 : END IF
722 : END SELECT
723 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
724 7674 : "PRINT%PROGRAM_BANNER")
725 : END IF
726 :
727 7680 : IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
728 0 : CPABORT("SCCS is not yet implemented with GAPW")
729 : END IF
730 7680 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
731 7680 : IF (do_kpoints) THEN
732 : ! reset some of the settings for wfn extrapolation for kpoints
733 294 : SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
734 : CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
735 180 : dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
736 : END SELECT
737 : END IF
738 :
739 : ! ******* check if any kind of electron transfer calculation has to be performed
740 7680 : CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
741 7680 : dft_control%qs_control%et_coupling_calc = .FALSE.
742 7680 : IF (my_ival == do_et_ddapc) THEN
743 0 : et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
744 0 : dft_control%qs_control%et_coupling_calc = .TRUE.
745 0 : dft_control%qs_control%ddapc_restraint = .TRUE.
746 0 : CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
747 : END IF
748 :
749 7680 : CALL read_mgrid_section(dft_control%qs_control, dft_section)
750 :
751 : ! reimplemented TDDFPT
752 7680 : CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
753 :
754 : ! rixs
755 7680 : CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
756 7680 : IF (qs_env%do_rixs) THEN
757 14 : CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
758 : END IF
759 :
760 : ! Create relativistic control section
761 : BLOCK
762 : TYPE(rel_control_type), POINTER :: rel_control
763 7680 : ALLOCATE (rel_control)
764 7680 : CALL rel_c_create(rel_control)
765 7680 : CALL rel_c_read_parameters(rel_control, dft_section)
766 7680 : CALL set_qs_env(qs_env, rel_control=rel_control)
767 : END BLOCK
768 :
769 : ! *** Read DFTB parameter files ***
770 7680 : IF (dft_control%qs_control%method_id == do_method_dftb) THEN
771 222 : NULLIFY (ewald_env, ewald_pw, dftb_potential)
772 222 : dftb_control => dft_control%qs_control%dftb_control
773 : CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
774 222 : subsys_section=subsys_section, para_env=para_env)
775 222 : CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
776 : ! check for Ewald
777 222 : IF (dftb_control%do_ewald) THEN
778 1888 : ALLOCATE (ewald_env)
779 118 : CALL ewald_env_create(ewald_env, para_env)
780 118 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
781 118 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
782 118 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
783 118 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
784 118 : CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
785 118 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
786 118 : ALLOCATE (ewald_pw)
787 118 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
788 118 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
789 : END IF
790 7458 : ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
791 : ! *** Read xTB parameter file ***
792 994 : xtb_control => dft_control%qs_control%xtb_control
793 994 : CALL get_qs_env(qs_env, nkind=nkind)
794 994 : IF (xtb_control%do_tblite) THEN
795 : ! put geometry to tblite
796 50 : CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
797 : ! select tblite method
798 50 : CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
799 : !set up wave function
800 50 : CALL tb_init_wf(qs_env%tb_tblite)
801 : !get basis set
802 184 : DO ikind = 1, nkind
803 134 : qs_kind => qs_kind_set(ikind)
804 : ! Setup proper xTB parameters
805 134 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
806 134 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
807 : ! Set default parameters
808 134 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
809 :
810 134 : NULLIFY (tmp_basis_set)
811 134 : CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
812 134 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
813 134 : CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
814 :
815 : !setting the potential for the computation
816 134 : zeff_correction = 0.0_dp
817 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
818 854 : zeff=REAL(SUM(occ), dp), zeff_correction=zeff_correction)
819 : END DO
820 : ELSE
821 944 : NULLIFY (ewald_env, ewald_pw)
822 3040 : DO ikind = 1, nkind
823 2096 : qs_kind => qs_kind_set(ikind)
824 : ! Setup proper xTB parameters
825 2096 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
826 2096 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
827 : ! Set default parameters
828 2096 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
829 2096 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
830 : CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
831 : xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
832 2096 : para_env)
833 : ! set dependent parameters
834 2096 : CALL xtb_parameters_set(qs_kind%xtb_parameter)
835 : ! Generate basis set
836 2096 : NULLIFY (tmp_basis_set)
837 2096 : IF (qs_kind%xtb_parameter%z == 1) THEN
838 : ! special case hydrogen
839 456 : ngauss = xtb_control%h_sto_ng
840 : ELSE
841 1640 : ngauss = xtb_control%sto_ng
842 : END IF
843 2096 : IF (qs_kind%xtb_parameter%defined) THEN
844 2094 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
845 2094 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
846 : ELSE
847 2 : CALL set_qs_kind(qs_kind, ghost=.TRUE.)
848 2 : IF (ASSOCIATED(qs_kind%all_potential)) THEN
849 2 : DEALLOCATE (qs_kind%all_potential%elec_conf)
850 2 : DEALLOCATE (qs_kind%all_potential)
851 : END IF
852 : END IF
853 : ! potential
854 3040 : IF (qs_kind%xtb_parameter%defined) THEN
855 2094 : zeff_correction = 0.0_dp
856 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
857 2094 : zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
858 2094 : CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
859 2094 : ccore = qs_kind%xtb_parameter%zeff*SQRT((alpha/pi)**3)
860 2094 : CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
861 2094 : qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
862 : END IF
863 : END DO
864 : !
865 : ! set repulsive potential range
866 : !
867 3776 : ALLOCATE (xtb_control%rcpair(nkind, nkind))
868 944 : CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
869 : ! check for Ewald
870 944 : IF (xtb_control%do_ewald) THEN
871 2848 : ALLOCATE (ewald_env)
872 178 : CALL ewald_env_create(ewald_env, para_env)
873 178 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
874 178 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
875 178 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
876 178 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
877 178 : IF (gfn_type == 0) THEN
878 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
879 34 : silent=silent, pset="EEQ")
880 : ELSE
881 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
882 144 : silent=silent)
883 : END IF
884 178 : ALLOCATE (ewald_pw)
885 178 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
886 178 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
887 : END IF
888 : END IF
889 : END IF
890 : ! lri or ri env initialization
891 7680 : lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
892 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
893 7680 : dft_control%qs_control%lri_optbas .OR. &
894 : dft_control%qs_control%method_id == do_method_rigpw) THEN
895 48 : CALL lri_env_init(lri_env, lri_section)
896 48 : CALL set_qs_env(qs_env, lri_env=lri_env)
897 : END IF
898 :
899 : ! *** Check basis and fill in missing parts ***
900 7680 : CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
901 :
902 : ! *** Check that no all-electron potential is present if GPW or GAPW_XC
903 7680 : CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
904 : IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
905 7680 : (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
906 : (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
907 4412 : IF (all_potential_present) THEN
908 0 : CPABORT("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
909 : END IF
910 : END IF
911 :
912 : ! *** Check that no cneo potential is present if not GAPW
913 7680 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
914 7680 : IF (cneo_potential_present .AND. &
915 : dft_control%qs_control%method_id /= do_method_gapw) THEN
916 0 : CPABORT("CNEO calculations require GAPW method")
917 : END IF
918 :
919 : ! DFT+U
920 7680 : CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
921 :
922 7680 : IF (dft_control%do_admm) THEN
923 : ! Check if ADMM basis is available
924 502 : CALL get_qs_env(qs_env, nkind=nkind)
925 1430 : DO ikind = 1, nkind
926 928 : NULLIFY (aux_fit_basis)
927 928 : qs_kind => qs_kind_set(ikind)
928 928 : CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
929 1430 : IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
930 : ! AUX_FIT basis set is not available
931 0 : CPABORT("AUX_FIT basis set is not defined. ")
932 : END IF
933 : END DO
934 : END IF
935 :
936 7680 : lribas = .FALSE.
937 7680 : e1terms = .FALSE.
938 7680 : IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
939 40 : lribas = .TRUE.
940 40 : CALL get_qs_env(qs_env, lri_env=lri_env)
941 40 : e1terms = lri_env%exact_1c_terms
942 : END IF
943 7680 : IF (dft_control%qs_control%do_kg) THEN
944 66 : CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
945 66 : IF (tnadd_method == kg_tnadd_embed_ri) lribas = .TRUE.
946 : END IF
947 7678 : IF (lribas) THEN
948 : ! Check if LRI_AUX basis is available, auto-generate if needed
949 42 : CALL get_qs_env(qs_env, nkind=nkind)
950 122 : DO ikind = 1, nkind
951 80 : NULLIFY (lri_aux_basis)
952 80 : qs_kind => qs_kind_set(ikind)
953 80 : CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
954 122 : IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
955 : ! LRI_AUX basis set is not yet loaded
956 : CALL cp_warn(__LOCATION__, "Automatic Generation of LRI_AUX basis. "// &
957 18 : "This is experimental code.")
958 : ! Generate a default basis
959 18 : CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
960 18 : CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
961 : END IF
962 : END DO
963 : END IF
964 :
965 7680 : CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
966 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
967 7680 : l_val=do_rpa_ri_exx)
968 7680 : IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
969 108 : CALL get_qs_env(qs_env, nkind=nkind)
970 108 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
971 290 : DO ikind = 1, nkind
972 182 : NULLIFY (ri_hfx_basis)
973 182 : qs_kind => qs_kind_set(ikind)
974 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
975 182 : basis_type="RI_HFX")
976 7862 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
977 178 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
978 178 : IF (dft_control%do_admm) THEN
979 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
980 58 : basis_type="AUX_FIT", basis_sort=sort_basis)
981 : ELSE
982 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
983 120 : basis_sort=sort_basis)
984 : END IF
985 178 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
986 : END IF
987 : END DO
988 : END IF
989 :
990 7680 : IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
991 : ! Check if RI_HXC basis is available, auto-generate if needed
992 2 : CALL get_qs_env(qs_env, nkind=nkind)
993 4 : DO ikind = 1, nkind
994 2 : NULLIFY (ri_hfx_basis)
995 2 : qs_kind => qs_kind_set(ikind)
996 2 : CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
997 4 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
998 : ! Generate a default basis
999 2 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1000 2 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1001 : END IF
1002 : END DO
1003 : END IF
1004 :
1005 : ! Harris method
1006 7680 : NULLIFY (harris_env)
1007 : CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1008 7680 : l_val=qs_env%harris_method)
1009 7680 : harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1010 7680 : CALL harris_env_create(qs_env, harris_env, harris_section)
1011 7680 : CALL set_qs_env(qs_env, harris_env=harris_env)
1012 : !
1013 7680 : IF (qs_env%harris_method) THEN
1014 6 : CALL get_qs_env(qs_env, nkind=nkind)
1015 : ! Check if RI_HXC basis is available, auto-generate if needed
1016 22 : DO ikind = 1, nkind
1017 16 : NULLIFY (tmp_basis_set)
1018 16 : qs_kind => qs_kind_set(ikind)
1019 16 : CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1020 22 : IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1021 : ! Generate a default basis
1022 16 : CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1023 16 : IF (qs_env%harris_env%density_source == hden_atomic) THEN
1024 16 : CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1025 16 : CALL deallocate_gto_basis_set(tmp_basis_set)
1026 : ELSE
1027 0 : rhoin_basis => tmp_basis_set
1028 : END IF
1029 16 : CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1030 : END IF
1031 : END DO
1032 : END IF
1033 :
1034 7680 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1035 7680 : CALL section_vals_get(mp2_section, explicit=mp2_present)
1036 7680 : IF (mp2_present) THEN
1037 :
1038 : ! basis should be sorted for imaginary time RPA/GW
1039 470 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1040 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1041 470 : l_val=do_wfc_im_time)
1042 :
1043 470 : IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1044 : CALL cp_warn(__LOCATION__, &
1045 10 : "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1046 : END IF
1047 :
1048 : ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1049 470 : CALL mp2_env_create(qs_env%mp2_env)
1050 470 : CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1051 470 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1052 470 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1053 470 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1054 470 : IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1055 1264 : DO ikind = 1, nkind
1056 832 : NULLIFY (ri_aux_basis_set)
1057 832 : qs_kind => qs_kind_set(ikind)
1058 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1059 832 : basis_type="RI_AUX")
1060 1302 : IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1061 : ! RI_AUX basis set is not yet loaded
1062 : ! Generate a default basis
1063 8 : CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1064 8 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1065 : ! Add a flag, which allows to check if the basis was generated
1066 : ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1067 8 : qs_env%mp2_env%ri_aux_auto_generated = .TRUE.
1068 : END IF
1069 : END DO
1070 : END IF
1071 :
1072 : END IF
1073 :
1074 7680 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1075 : ! Check if RI_XAS basis is given, auto-generate if not
1076 64 : CALL get_qs_env(qs_env, nkind=nkind)
1077 166 : DO ikind = 1, nkind
1078 102 : NULLIFY (ri_xas_basis)
1079 102 : qs_kind => qs_kind_set(ikind)
1080 102 : CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
1081 7782 : IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1082 : ! Generate a default basis
1083 98 : CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1084 98 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1085 : END IF
1086 : END DO
1087 : END IF
1088 :
1089 : ! *** Initialize the spherical harmonics and ***
1090 : ! *** the orbital transformation matrices ***
1091 7680 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1092 :
1093 : ! CNEO nuclear basis contributes to GAPW rho0
1094 7680 : IF (cneo_potential_present) THEN
1095 8 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1096 8 : maxlgto = MAX(maxlgto, maxlgto_nuc)
1097 : END IF
1098 7680 : lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1099 7680 : IF (lmax_sphere < 0) THEN
1100 7556 : lmax_sphere = 2*maxlgto
1101 7556 : dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1102 : END IF
1103 7680 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1104 46 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1105 : !take maxlgto from lri basis if larger (usually)
1106 46 : maxlgto = MAX(maxlgto, maxlgto_lri)
1107 7634 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1108 2 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1109 2 : maxlgto = MAX(maxlgto, maxlgto_lri)
1110 : END IF
1111 7680 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1112 : !done as a precaution
1113 64 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1114 64 : maxlgto = MAX(maxlgto, maxlgto_lri)
1115 : END IF
1116 7680 : maxl = MAX(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1117 :
1118 7680 : CALL init_orbital_pointers(maxl)
1119 :
1120 7680 : CALL init_spherical_harmonics(maxl, 0)
1121 :
1122 : ! *** Initialise the qs_kind_set ***
1123 7680 : CALL init_qs_kind_set(qs_kind_set)
1124 :
1125 : ! *** Initialise GAPW soft basis and projectors
1126 7680 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1127 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1128 1160 : qs_control => dft_control%qs_control
1129 1160 : CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1130 : END IF
1131 :
1132 : ! *** Initialise CNEO nuclear soft basis
1133 7680 : IF (cneo_potential_present) THEN
1134 8 : CALL init_cneo_basis_set(qs_kind_set, qs_control)
1135 : END IF
1136 :
1137 : ! *** Initialize the pretabulation for the calculation of the ***
1138 : ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1139 7680 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1140 7680 : maxl = MAX(3*maxlgto + 1, 0)
1141 7680 : CALL init_md_ftable(maxl)
1142 :
1143 : ! *** Initialize the atomic interaction radii ***
1144 7680 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1145 : !
1146 7680 : IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1147 994 : IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1148 : ! cutoff radius
1149 944 : CALL get_qs_env(qs_env, nkind=nkind)
1150 3040 : DO ikind = 1, nkind
1151 2096 : qs_kind => qs_kind_set(ikind)
1152 3040 : IF (qs_kind%xtb_parameter%defined) THEN
1153 2094 : CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1154 2094 : rcut = xtb_control%coulomb_sr_cut
1155 2094 : fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1156 2094 : fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1157 2094 : rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
1158 2094 : qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
1159 : ELSE
1160 2 : qs_kind%xtb_parameter%rcut = 0.0_dp
1161 : END IF
1162 : END DO
1163 : END IF
1164 : END IF
1165 :
1166 7680 : IF (.NOT. be_silent) THEN
1167 7674 : CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1168 7674 : CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1169 7674 : CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1170 7674 : CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1171 7674 : CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1172 7674 : CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1173 7674 : CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1174 7674 : CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1175 : END IF
1176 :
1177 : ! *** Distribute molecules and atoms using the new data structures ***
1178 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1179 : particle_set=particle_set, &
1180 : local_particles=local_particles, &
1181 : molecule_kind_set=molecule_kind_set, &
1182 : molecule_set=molecule_set, &
1183 : local_molecules=local_molecules, &
1184 7680 : force_env_section=qs_env%input)
1185 :
1186 : ! *** SCF parameters ***
1187 222720 : ALLOCATE (scf_control)
1188 : ! set (non)-self consistency
1189 7680 : IF (dft_control%qs_control%dftb) THEN
1190 222 : scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1191 : END IF
1192 7680 : IF (dft_control%qs_control%xtb) THEN
1193 994 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1194 50 : scf_control%non_selfconsistent = .FALSE.
1195 : ELSE
1196 944 : scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1197 : END IF
1198 : END IF
1199 7680 : IF (qs_env%harris_method) THEN
1200 6 : scf_control%non_selfconsistent = .TRUE.
1201 : END IF
1202 7680 : CALL scf_c_create(scf_control)
1203 7680 : CALL scf_c_read_parameters(scf_control, dft_section)
1204 : ! *** Allocate the data structure for Quickstep energies ***
1205 7680 : CALL allocate_qs_energy(energy)
1206 :
1207 : ! check for orthogonal basis
1208 7680 : has_unit_metric = .FALSE.
1209 7680 : IF (dft_control%qs_control%semi_empirical) THEN
1210 1000 : IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
1211 : END IF
1212 7680 : IF (dft_control%qs_control%dftb) THEN
1213 222 : IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
1214 : END IF
1215 7680 : CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1216 :
1217 : ! *** Activate the interpolation ***
1218 : CALL wfi_create(wf_history, &
1219 : interpolation_method_nr= &
1220 : dft_control%qs_control%wf_interpolation_method_nr, &
1221 : extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1222 7680 : has_unit_metric=has_unit_metric)
1223 :
1224 : ! *** Set the current Quickstep environment ***
1225 : CALL set_qs_env(qs_env=qs_env, &
1226 : scf_control=scf_control, &
1227 7680 : wf_history=wf_history)
1228 :
1229 : CALL qs_subsys_set(subsys, &
1230 : cell_ref=cell_ref, &
1231 : use_ref_cell=use_ref_cell, &
1232 : energy=energy, &
1233 7680 : force=force)
1234 :
1235 7680 : CALL get_qs_env(qs_env, ks_env=ks_env)
1236 7680 : CALL set_ks_env(ks_env, dft_control=dft_control)
1237 :
1238 : CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1239 7680 : local_particles=local_particles, cell=cell)
1240 :
1241 7680 : CALL distribution_1d_release(local_particles)
1242 7680 : CALL distribution_1d_release(local_molecules)
1243 7680 : CALL wfi_release(wf_history)
1244 :
1245 : CALL get_qs_env(qs_env=qs_env, &
1246 : atomic_kind_set=atomic_kind_set, &
1247 : dft_control=dft_control, &
1248 7680 : scf_control=scf_control)
1249 :
1250 : ! decide what conditions need mo_derivs
1251 : ! right now, this only appears to be OT
1252 7680 : IF (dft_control%qs_control%do_ls_scf .OR. &
1253 : dft_control%qs_control%do_almo_scf) THEN
1254 404 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1255 : ELSE
1256 7276 : IF (scf_control%use_ot) THEN
1257 2162 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.TRUE.)
1258 : ELSE
1259 5114 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1260 : END IF
1261 : END IF
1262 :
1263 : ! XXXXXXX this is backwards XXXXXXXX
1264 7680 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1265 50 : IF (.NOT. scf_control%smear%do_smear) THEN
1266 : ! set tblite default smearing
1267 28 : scf_control%smear%do_smear = .TRUE.
1268 28 : scf_control%smear%method = smear_fermi_dirac
1269 28 : scf_control%smear%electronic_temperature = 300._dp/kelvin
1270 28 : scf_control%smear%eps_fermi_dirac = 1.E-6_dp
1271 : END IF
1272 : END IF
1273 7680 : dft_control%smear = scf_control%smear%do_smear
1274 :
1275 : ! Periodic efield needs equal occupation and orbital gradients
1276 7680 : IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1277 6464 : IF (dft_control%apply_period_efield) THEN
1278 30 : CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1279 30 : IF (.NOT. orb_gradient) THEN
1280 : CALL cp_abort(__LOCATION__, "Periodic Efield needs orbital gradient and direct optimization."// &
1281 0 : " Use the OT optimization method.")
1282 : END IF
1283 30 : IF (dft_control%smear) THEN
1284 : CALL cp_abort(__LOCATION__, "Periodic Efield needs equal occupation numbers."// &
1285 0 : " Smearing option is not possible.")
1286 : END IF
1287 : END IF
1288 : END IF
1289 :
1290 : ! Initialize the GAPW local densities and potentials
1291 7680 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1292 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1293 : ! *** Allocate and initialize the set of atomic densities ***
1294 1160 : NULLIFY (rho_atom_set)
1295 1160 : gapw_control => dft_control%qs_control%gapw_control
1296 1160 : CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1297 1160 : CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1298 1160 : IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1299 1010 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1300 : ! *** Allocate and initialize the compensation density rho0 ***
1301 1010 : CALL init_rho0(local_rho_set, qs_env, gapw_control)
1302 : ! *** Allocate and Initialize the local coulomb term ***
1303 1010 : CALL init_coulomb_local(qs_env%hartree_local, natom)
1304 : END IF
1305 : ! NLCC
1306 1160 : CALL init_gapw_nlcc(qs_kind_set)
1307 : ! Accurate XC integration
1308 1160 : IF (gapw_control%accurate_xcint) THEN
1309 152 : CPASSERT(.NOT. ASSOCIATED(gapw_control%aw))
1310 152 : CALL get_qs_env(qs_env, nkind=nkind)
1311 456 : ALLOCATE (gapw_control%aw(nkind))
1312 152 : alpha = gapw_control%aweights
1313 464 : DO ikind = 1, nkind
1314 312 : qs_kind => qs_kind_set(ikind)
1315 312 : CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1316 464 : IF (paw_atom) THEN
1317 308 : gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1318 : ELSE
1319 4 : gapw_control%aw(ikind) = 0.0_dp
1320 : END IF
1321 : END DO
1322 : END IF
1323 6520 : ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1324 : ! allocate local ri environment
1325 : ! nothing to do here?
1326 6480 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1327 : ! allocate ri environment
1328 : ! nothing to do here?
1329 6478 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1330 1000 : NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1331 1000 : natom = SIZE(particle_set)
1332 1000 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1333 1000 : se_control => dft_control%qs_control%se_control
1334 :
1335 : ! Make the cutoff radii choice a bit smarter
1336 1000 : CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1337 :
1338 1998 : SELECT CASE (dft_control%qs_control%method_id)
1339 : CASE DEFAULT
1340 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1341 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1342 : ! Neighbor lists have to be MAX(interaction range, orbital range)
1343 : ! set new kind radius
1344 1000 : CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1345 : END SELECT
1346 : ! Initialize to zero the max multipole to treat in the EWALD scheme..
1347 1000 : se_control%max_multipole = do_multipole_none
1348 : ! check for Ewald
1349 1000 : IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1350 512 : ALLOCATE (ewald_env)
1351 32 : CALL ewald_env_create(ewald_env, para_env)
1352 32 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1353 32 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1354 32 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1355 : print_section => section_vals_get_subs_vals(qs_env%input, &
1356 32 : "PRINT%GRID_INFORMATION")
1357 32 : CALL read_ewald_section(ewald_env, ewald_section)
1358 : ! Create ewald grids
1359 32 : ALLOCATE (ewald_pw)
1360 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1361 32 : print_section=print_section)
1362 : ! Initialize ewald grids
1363 32 : CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1364 : ! Setup the nonbond environment (real space part of Ewald)
1365 32 : CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1366 : ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1367 32 : IF (se_control%do_ewald) THEN
1368 30 : CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1369 : END IF
1370 : CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1371 32 : r_val=verlet_skin)
1372 32 : ALLOCATE (se_nonbond_env)
1373 : CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.TRUE., &
1374 : do_electrostatics=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1375 32 : ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.FALSE.)
1376 : ! Create and Setup NDDO multipole environment
1377 32 : CALL nddo_mpole_setup(se_nddo_mpole, natom)
1378 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1379 32 : se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1380 : ! Handle the residual integral part 1/R^3
1381 : CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1382 32 : dft_control%qs_control%method_id)
1383 : END IF
1384 : ! Taper function
1385 : CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1386 : se_control%taper_cou, se_control%range_cou, &
1387 : se_control%taper_exc, se_control%range_exc, &
1388 : se_control%taper_scr, se_control%range_scr, &
1389 1000 : se_control%taper_lrc, se_control%range_lrc)
1390 1000 : CALL set_qs_env(qs_env, se_taper=se_taper)
1391 : ! Store integral environment
1392 1000 : CALL semi_empirical_si_create(se_store_int_env, se_section)
1393 1000 : CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1394 : END IF
1395 :
1396 : ! Initialize possible dispersion parameters
1397 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1398 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1399 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1400 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1401 7680 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1402 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1403 27320 : ALLOCATE (dispersion_env)
1404 5464 : NULLIFY (xc_section)
1405 5464 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1406 5464 : CALL qs_dispersion_env_set(dispersion_env, xc_section)
1407 5464 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1408 112 : NULLIFY (pp_section)
1409 112 : pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1410 112 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1411 5352 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1412 46 : NULLIFY (nl_section)
1413 46 : nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1414 46 : CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1415 : END IF
1416 5464 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1417 2216 : ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1418 1110 : ALLOCATE (dispersion_env)
1419 : ! set general defaults
1420 : dispersion_env%doabc = .FALSE.
1421 : dispersion_env%c9cnst = .FALSE.
1422 : dispersion_env%lrc = .FALSE.
1423 : dispersion_env%srb = .FALSE.
1424 : dispersion_env%verbose = .FALSE.
1425 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1426 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1427 : dispersion_env%d3_exclude_pair)
1428 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1429 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1430 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1431 222 : IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1432 14 : dispersion_env%type = xc_vdw_fun_pairpot
1433 14 : dispersion_env%pp_type = vdw_pairpot_dftd3
1434 14 : dispersion_env%eps_cn = dftb_control%epscn
1435 14 : dispersion_env%s6 = dftb_control%sd3(1)
1436 14 : dispersion_env%sr6 = dftb_control%sd3(2)
1437 14 : dispersion_env%s8 = dftb_control%sd3(3)
1438 : dispersion_env%domol = .FALSE.
1439 14 : dispersion_env%kgc8 = 0._dp
1440 14 : dispersion_env%rc_disp = dftb_control%rcdisp
1441 14 : dispersion_env%exp_pre = 0._dp
1442 14 : dispersion_env%scaling = 0._dp
1443 14 : dispersion_env%nd3_exclude_pair = 0
1444 14 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1445 14 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1446 208 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1447 2 : dispersion_env%type = xc_vdw_fun_pairpot
1448 2 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1449 2 : dispersion_env%eps_cn = dftb_control%epscn
1450 2 : dispersion_env%s6 = dftb_control%sd3bj(1)
1451 2 : dispersion_env%a1 = dftb_control%sd3bj(2)
1452 2 : dispersion_env%s8 = dftb_control%sd3bj(3)
1453 2 : dispersion_env%a2 = dftb_control%sd3bj(4)
1454 : dispersion_env%domol = .FALSE.
1455 2 : dispersion_env%kgc8 = 0._dp
1456 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1457 2 : dispersion_env%exp_pre = 0._dp
1458 2 : dispersion_env%scaling = 0._dp
1459 2 : dispersion_env%nd3_exclude_pair = 0
1460 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1461 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1462 206 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1463 2 : dispersion_env%type = xc_vdw_fun_pairpot
1464 2 : dispersion_env%pp_type = vdw_pairpot_dftd2
1465 2 : dispersion_env%exp_pre = dftb_control%exp_pre
1466 2 : dispersion_env%scaling = dftb_control%scaling
1467 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1468 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1469 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1470 : ELSE
1471 204 : dispersion_env%type = xc_vdw_fun_none
1472 : END IF
1473 222 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1474 1994 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1475 994 : IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1476 4720 : ALLOCATE (dispersion_env)
1477 : ! set general defaults
1478 : dispersion_env%doabc = .FALSE.
1479 : dispersion_env%c9cnst = .FALSE.
1480 : dispersion_env%lrc = .FALSE.
1481 : dispersion_env%srb = .FALSE.
1482 : dispersion_env%verbose = .FALSE.
1483 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1484 : dispersion_env%r0ab, dispersion_env%rcov, &
1485 : dispersion_env%r2r4, dispersion_env%cn, &
1486 : dispersion_env%cnkind, dispersion_env%cnlist, &
1487 : dispersion_env%d3_exclude_pair)
1488 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1489 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1490 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1491 944 : dispersion_env%type = xc_vdw_fun_pairpot
1492 944 : dispersion_env%eps_cn = xtb_control%epscn
1493 944 : dispersion_env%s6 = xtb_control%s6
1494 944 : dispersion_env%s8 = xtb_control%s8
1495 944 : dispersion_env%a1 = xtb_control%a1
1496 944 : dispersion_env%a2 = xtb_control%a2
1497 : dispersion_env%domol = .FALSE.
1498 944 : dispersion_env%kgc8 = 0._dp
1499 944 : dispersion_env%rc_disp = xtb_control%rcdisp
1500 944 : dispersion_env%rc_d4 = xtb_control%rcdisp
1501 944 : dispersion_env%exp_pre = 0._dp
1502 944 : dispersion_env%scaling = 0._dp
1503 944 : dispersion_env%nd3_exclude_pair = 0
1504 944 : dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1505 : !
1506 1248 : SELECT CASE (xtb_control%vdw_type)
1507 : CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1508 304 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1509 304 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1510 304 : IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1511 : CASE (xtb_vdw_type_d4)
1512 640 : dispersion_env%pp_type = vdw_pairpot_dftd4
1513 640 : dispersion_env%ref_functional = "none"
1514 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1515 640 : dispersion_env, para_env=para_env)
1516 640 : dispersion_env%cnfun = 2
1517 : CASE DEFAULT
1518 944 : CPABORT("vdw type")
1519 : END SELECT
1520 944 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1521 : END IF
1522 1000 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1523 5000 : ALLOCATE (dispersion_env)
1524 : ! set general defaults
1525 : dispersion_env%doabc = .FALSE.
1526 : dispersion_env%c9cnst = .FALSE.
1527 : dispersion_env%lrc = .FALSE.
1528 : dispersion_env%srb = .FALSE.
1529 : dispersion_env%verbose = .FALSE.
1530 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1531 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1532 : dispersion_env%d3_exclude_pair)
1533 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1534 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1535 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1536 1000 : IF (se_control%dispersion) THEN
1537 6 : dispersion_env%type = xc_vdw_fun_pairpot
1538 6 : dispersion_env%pp_type = vdw_pairpot_dftd3
1539 6 : dispersion_env%eps_cn = se_control%epscn
1540 6 : dispersion_env%s6 = se_control%sd3(1)
1541 6 : dispersion_env%sr6 = se_control%sd3(2)
1542 6 : dispersion_env%s8 = se_control%sd3(3)
1543 : dispersion_env%domol = .FALSE.
1544 6 : dispersion_env%kgc8 = 0._dp
1545 6 : dispersion_env%rc_disp = se_control%rcdisp
1546 6 : dispersion_env%exp_pre = 0._dp
1547 6 : dispersion_env%scaling = 0._dp
1548 6 : dispersion_env%nd3_exclude_pair = 0
1549 6 : dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1550 6 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1551 : ELSE
1552 994 : dispersion_env%type = xc_vdw_fun_none
1553 : END IF
1554 1000 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1555 : END IF
1556 :
1557 : ! Initialize possible geomertical counterpoise correction potential
1558 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1559 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1560 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1561 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1562 7680 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1563 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1564 5464 : ALLOCATE (gcp_env)
1565 5464 : NULLIFY (xc_section)
1566 5464 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1567 5464 : CALL qs_gcp_env_set(gcp_env, xc_section)
1568 5464 : CALL qs_gcp_init(qs_env, gcp_env)
1569 5464 : CALL set_qs_env(qs_env, gcp_env=gcp_env)
1570 : END IF
1571 :
1572 : ! *** Allocate the MO data types ***
1573 7680 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1574 :
1575 : ! the total number of electrons
1576 7680 : nelectron = nelectron - dft_control%charge
1577 :
1578 7680 : IF (dft_control%multiplicity == 0) THEN
1579 6440 : IF (MODULO(nelectron, 2) == 0) THEN
1580 5963 : dft_control%multiplicity = 1
1581 : ELSE
1582 477 : dft_control%multiplicity = 2
1583 : END IF
1584 : END IF
1585 :
1586 7680 : multiplicity = dft_control%multiplicity
1587 :
1588 7680 : IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1589 0 : CPABORT("nspins should be 1 or 2 for the time being ...")
1590 : END IF
1591 :
1592 7680 : IF ((MODULO(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1593 12 : IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1594 0 : CPABORT("Use the LSD option for an odd number of electrons")
1595 : END IF
1596 : END IF
1597 :
1598 : ! The transition potential method to calculate XAS needs LSD
1599 7680 : IF (dft_control%do_xas_calculation) THEN
1600 42 : IF (dft_control%nspins == 1) THEN
1601 0 : CPABORT("Use the LSD option for XAS with transition potential")
1602 : END IF
1603 : END IF
1604 :
1605 : ! assigning the number of states per spin initial version, not yet very
1606 : ! general. Should work for an even number of electrons and a single
1607 : ! additional electron this set of options that requires full matrices,
1608 : ! however, makes things a bit ugly right now.... we try to make a
1609 : ! distinction between the number of electrons per spin and the number of
1610 : ! MOs per spin this should allow the use of fractional occupations later
1611 : ! on
1612 7680 : IF (dft_control%qs_control%ofgpw) THEN
1613 :
1614 0 : IF (dft_control%nspins == 1) THEN
1615 0 : maxocc = nelectron
1616 0 : nelectron_spin(1) = nelectron
1617 0 : nelectron_spin(2) = 0
1618 0 : n_mo(1) = 1
1619 0 : n_mo(2) = 0
1620 : ELSE
1621 0 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1622 0 : CPABORT("LSD: try to use a different multiplicity")
1623 : END IF
1624 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1625 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1626 0 : IF (nelectron_spin(1) < 0) THEN
1627 0 : CPABORT("LSD: too few electrons for this multiplicity")
1628 : END IF
1629 0 : maxocc = MAXVAL(nelectron_spin)
1630 0 : n_mo(1) = MIN(nelectron_spin(1), 1)
1631 0 : n_mo(2) = MIN(nelectron_spin(2), 1)
1632 : END IF
1633 :
1634 : ELSE
1635 :
1636 7680 : IF (dft_control%nspins == 1) THEN
1637 6043 : maxocc = 2.0_dp
1638 6043 : nelectron_spin(1) = nelectron
1639 6043 : nelectron_spin(2) = 0
1640 6043 : IF (MODULO(nelectron, 2) == 0) THEN
1641 6031 : n_mo(1) = nelectron/2
1642 : ELSE
1643 12 : n_mo(1) = INT(nelectron/2._dp) + 1
1644 : END IF
1645 6043 : n_mo(2) = 0
1646 : ELSE
1647 1637 : maxocc = 1.0_dp
1648 :
1649 : ! The simplist spin distribution is written here. Special cases will
1650 : ! need additional user input
1651 1637 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
1652 0 : CPABORT("LSD: try to use a different multiplicity")
1653 : END IF
1654 :
1655 1637 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1656 1637 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1657 :
1658 1637 : IF (nelectron_spin(2) < 0) THEN
1659 0 : CPABORT("LSD: too few electrons for this multiplicity")
1660 : END IF
1661 :
1662 1637 : n_mo(1) = nelectron_spin(1)
1663 1637 : n_mo(2) = nelectron_spin(2)
1664 :
1665 : END IF
1666 :
1667 : END IF
1668 :
1669 : ! Read the total_zeff_corr here [SGh]
1670 7680 : CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1671 : ! store it in qs_env
1672 7680 : qs_env%total_zeff_corr = total_zeff_corr
1673 :
1674 : ! store the number of electrons once an for all
1675 : CALL qs_subsys_set(subsys, &
1676 : nelectron_total=nelectron, &
1677 7680 : nelectron_spin=nelectron_spin)
1678 :
1679 : ! Check and set number of added (unoccupied) MOs
1680 7680 : IF (dft_control%nspins == 2) THEN
1681 1637 : IF (scf_control%added_mos(2) < 0) THEN
1682 128 : n_mo_add = n_ao - n_mo(2) ! use all available MOs
1683 1509 : ELSEIF (scf_control%added_mos(2) > 0) THEN
1684 : n_mo_add = scf_control%added_mos(2)
1685 : ELSE
1686 1363 : n_mo_add = scf_control%added_mos(1)
1687 : END IF
1688 1637 : IF (n_mo_add > n_ao - n_mo(2)) THEN
1689 20 : CPWARN("More ADDED_MOs requested for beta spin than available.")
1690 : END IF
1691 1637 : scf_control%added_mos(2) = MIN(n_mo_add, n_ao - n_mo(2))
1692 1637 : n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1693 : END IF
1694 :
1695 : ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1696 : ! reduction in the number of available unoccupied molecular orbitals.
1697 : ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1698 : ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1699 : ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1700 : ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1701 : ! due to the following assignment instruction above:
1702 : ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1703 7680 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1704 50 : scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
1705 7630 : ELSEIF (scf_control%added_mos(1) < 0) THEN
1706 678 : scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1707 6952 : ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1708 : CALL cp_warn(__LOCATION__, &
1709 : "More added MOs requested than available. "// &
1710 : "The full set of unoccupied MOs will be used. "// &
1711 : "Use 'ADDED_MOS -1' to always use all available MOs "// &
1712 92 : "and to get rid of this warning.")
1713 : END IF
1714 7680 : scf_control%added_mos(1) = MIN(scf_control%added_mos(1), n_ao - n_mo(1))
1715 7680 : n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1716 :
1717 7680 : IF (dft_control%nspins == 2) THEN
1718 1637 : IF (n_mo(2) > n_mo(1)) &
1719 : CALL cp_warn(__LOCATION__, &
1720 : "More beta than alpha MOs requested. "// &
1721 0 : "The number of beta MOs will be reduced to the number alpha MOs.")
1722 1637 : n_mo(2) = MIN(n_mo(1), n_mo(2))
1723 1637 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1724 1637 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1725 : END IF
1726 :
1727 : ! kpoints
1728 7680 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1729 7680 : IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1730 : ! we need equal number of calculated states
1731 24 : IF (n_mo(2) /= n_mo(1)) &
1732 : CALL cp_warn(__LOCATION__, &
1733 : "Kpoints: Different number of MOs requested. "// &
1734 2 : "The number of beta MOs will be set to the number alpha MOs.")
1735 24 : n_mo(2) = n_mo(1)
1736 24 : CPASSERT(n_mo(1) >= nelectron_spin(1))
1737 24 : CPASSERT(n_mo(2) >= nelectron_spin(2))
1738 : END IF
1739 :
1740 : ! Compatibility checks for smearing
1741 7680 : IF (scf_control%smear%do_smear) THEN
1742 952 : IF (scf_control%added_mos(1) == 0) THEN
1743 0 : CPABORT("Extra MOs (ADDED_MOS) are required for smearing")
1744 : END IF
1745 : END IF
1746 :
1747 : ! *** Some options require that all MOs are computed ... ***
1748 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
1749 : "PRINT%MO/CARTESIAN"), &
1750 : cp_p_file) .OR. &
1751 : (scf_control%level_shift /= 0.0_dp) .OR. &
1752 7680 : (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1753 : (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1754 7836 : n_mo(:) = n_ao
1755 : END IF
1756 :
1757 : ! Compatibility checks for ROKS
1758 7680 : IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1759 42 : IF (scf_control%roks_scheme == general_roks) THEN
1760 0 : CPWARN("General ROKS scheme is not yet tested!")
1761 : END IF
1762 42 : IF (scf_control%smear%do_smear) THEN
1763 : CALL cp_abort(__LOCATION__, &
1764 : "The options ROKS and SMEAR are not compatible. "// &
1765 0 : "Try UKS instead of ROKS")
1766 : END IF
1767 : END IF
1768 7680 : IF (dft_control%low_spin_roks) THEN
1769 8 : SELECT CASE (dft_control%qs_control%method_id)
1770 : CASE DEFAULT
1771 : CASE (do_method_xtb, do_method_dftb)
1772 : CALL cp_abort(__LOCATION__, &
1773 0 : "xTB/DFTB methods are not compatible with low spin ROKS.")
1774 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1775 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1776 : CALL cp_abort(__LOCATION__, &
1777 8 : "SE methods are not compatible with low spin ROKS.")
1778 : END SELECT
1779 : END IF
1780 :
1781 : ! in principle the restricted calculation could be performed
1782 : ! using just one set of MOs and special casing most of the code
1783 : ! right now we'll just take care of what is effectively an additional constraint
1784 : ! at as few places as possible, just duplicating the beta orbitals
1785 7680 : IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1786 : ! it is really not yet tested till the end ! Joost
1787 23 : WRITE (output_unit, *) ""
1788 23 : WRITE (output_unit, *) " **************************************"
1789 23 : WRITE (output_unit, *) " restricted calculation cutting corners"
1790 23 : WRITE (output_unit, *) " experimental feature, check code "
1791 23 : WRITE (output_unit, *) " **************************************"
1792 : END IF
1793 :
1794 : ! no point in allocating these things here ?
1795 7680 : IF (dft_control%qs_control%do_ls_scf) THEN
1796 338 : NULLIFY (mos)
1797 : ELSE
1798 30991 : ALLOCATE (mos(dft_control%nspins))
1799 16307 : DO ispin = 1, dft_control%nspins
1800 : CALL allocate_mo_set(mo_set=mos(ispin), &
1801 : nao=n_ao, &
1802 : nmo=n_mo(ispin), &
1803 : nelectron=nelectron_spin(ispin), &
1804 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1805 : maxocc=maxocc, &
1806 16307 : flexible_electron_count=dft_control%relax_multiplicity)
1807 : END DO
1808 : END IF
1809 :
1810 7680 : CALL set_qs_env(qs_env, mos=mos)
1811 :
1812 : ! allocate mos when switch_surf_dip is triggered [SGh]
1813 7680 : IF (dft_control%switch_surf_dip) THEN
1814 8 : ALLOCATE (mos_last_converged(dft_control%nspins))
1815 4 : DO ispin = 1, dft_control%nspins
1816 : CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1817 : nao=n_ao, &
1818 : nmo=n_mo(ispin), &
1819 : nelectron=nelectron_spin(ispin), &
1820 : n_el_f=REAL(nelectron_spin(ispin), dp), &
1821 : maxocc=maxocc, &
1822 4 : flexible_electron_count=dft_control%relax_multiplicity)
1823 : END DO
1824 2 : CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1825 : END IF
1826 :
1827 7680 : IF (.NOT. be_silent) THEN
1828 : ! Print the DFT control parameters
1829 7674 : CALL write_dft_control(dft_control, dft_section)
1830 :
1831 : ! Print the vdW control parameters
1832 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1833 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1834 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1835 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1836 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1837 : dft_control%qs_control%method_id == do_method_dftb .OR. &
1838 : (dft_control%qs_control%method_id == do_method_xtb .AND. &
1839 7674 : (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1840 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1841 6624 : CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1842 6624 : CALL qs_write_dispersion(qs_env, dispersion_env)
1843 : END IF
1844 :
1845 : ! Print the Quickstep control parameters
1846 7674 : CALL write_qs_control(dft_control%qs_control, dft_section)
1847 :
1848 : ! Print the ADMM control parameters
1849 7674 : IF (dft_control%do_admm) THEN
1850 502 : CALL write_admm_control(dft_control%admm_control, dft_section)
1851 : END IF
1852 :
1853 : ! Print XES/XAS control parameters
1854 7674 : IF (dft_control%do_xas_calculation) THEN
1855 42 : CALL cite_reference(Iannuzzi2007)
1856 : !CALL write_xas_control(dft_control%xas_control,dft_section)
1857 : END IF
1858 :
1859 : ! Print the unnormalized basis set information (input data)
1860 7674 : CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1861 :
1862 : ! Print the atomic kind set
1863 7674 : CALL write_qs_kind_set(qs_kind_set, subsys_section)
1864 :
1865 : ! Print the molecule kind set
1866 7674 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1867 :
1868 : ! Print the total number of kinds, atoms, basis functions etc.
1869 7674 : CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1870 :
1871 : ! Print the atomic coordinates
1872 7674 : CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1873 :
1874 : ! Print the interatomic distances
1875 7674 : CALL write_particle_distances(particle_set, cell, subsys_section)
1876 :
1877 : ! Print the requested structure data
1878 7674 : CALL write_structure_data(particle_set, cell, subsys_section)
1879 :
1880 : ! Print symmetry information
1881 7674 : CALL write_symmetry(particle_set, cell, subsys_section)
1882 :
1883 : ! Print the SCF parameters
1884 7674 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1885 : (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1886 7270 : CALL scf_c_write_parameters(scf_control, dft_section)
1887 : END IF
1888 : END IF
1889 :
1890 : ! Sets up pw_env, qs_charges, mpools ...
1891 7680 : CALL qs_env_setup(qs_env)
1892 :
1893 : ! Allocate and initialise rho0 soft on the global grid
1894 7680 : IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1895 1010 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1896 1010 : CALL rho0_s_grid_create(pw_env, rho0_mpole)
1897 : END IF
1898 :
1899 7680 : IF (output_unit > 0) CALL m_flush(output_unit)
1900 7680 : CALL timestop(handle)
1901 :
1902 84480 : END SUBROUTINE qs_init_subsys
1903 :
1904 : ! **************************************************************************************************
1905 : !> \brief Write the total number of kinds, atoms, etc. to the logical unit
1906 : !> number lunit.
1907 : !> \param qs_kind_set ...
1908 : !> \param particle_set ...
1909 : !> \param force_env_section ...
1910 : !> \author Creation (06.10.2000)
1911 : ! **************************************************************************************************
1912 7674 : SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1913 :
1914 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1915 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1916 : TYPE(section_vals_type), POINTER :: force_env_section
1917 :
1918 : INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
1919 : natom_q, ncgf, nkind, nkind_q, npgf, &
1920 : nset, nsgf, nshell, output_unit
1921 : TYPE(cp_logger_type), POINTER :: logger
1922 :
1923 7674 : NULLIFY (logger)
1924 7674 : logger => cp_get_default_logger()
1925 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1926 7674 : extension=".Log")
1927 :
1928 7674 : IF (output_unit > 0) THEN
1929 3861 : natom = SIZE(particle_set)
1930 3861 : nkind = SIZE(qs_kind_set)
1931 :
1932 : CALL get_qs_kind_set(qs_kind_set, &
1933 : maxlgto=maxlgto, &
1934 : ncgf=ncgf, &
1935 : npgf=npgf, &
1936 : nset=nset, &
1937 : nsgf=nsgf, &
1938 : nshell=nshell, &
1939 : maxlppl=maxlppl, &
1940 3861 : maxlppnl=maxlppnl)
1941 :
1942 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1943 3861 : "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1944 :
1945 3861 : IF (nset + npgf + ncgf > 0) THEN
1946 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1947 3861 : "Total number of", &
1948 3861 : "- Atomic kinds: ", nkind, &
1949 3861 : "- Atoms: ", natom, &
1950 3861 : "- Shell sets: ", nset, &
1951 3861 : "- Shells: ", nshell, &
1952 3861 : "- Primitive Cartesian functions: ", npgf, &
1953 3861 : "- Cartesian basis functions: ", ncgf, &
1954 7722 : "- Spherical basis functions: ", nsgf
1955 0 : ELSE IF (nshell + nsgf > 0) THEN
1956 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1957 0 : "Total number of", &
1958 0 : "- Atomic kinds: ", nkind, &
1959 0 : "- Atoms: ", natom, &
1960 0 : "- Shells: ", nshell, &
1961 0 : "- Spherical basis functions: ", nsgf
1962 : ELSE
1963 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
1964 0 : "Total number of", &
1965 0 : "- Atomic kinds: ", nkind, &
1966 0 : "- Atoms: ", natom
1967 : END IF
1968 :
1969 3861 : IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1970 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
1971 1978 : "Maximum angular momentum of the", &
1972 1978 : "- Orbital basis functions: ", maxlgto, &
1973 1978 : "- Local part of the GTH pseudopotential: ", maxlppl, &
1974 3956 : "- Non-local part of the GTH pseudopotential: ", maxlppnl
1975 1883 : ELSEIF (maxlppl > -1) THEN
1976 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
1977 456 : "Maximum angular momentum of the", &
1978 456 : "- Orbital basis functions: ", maxlgto, &
1979 912 : "- Local part of the GTH pseudopotential: ", maxlppl
1980 : ELSE
1981 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T75,I6)") &
1982 1427 : "Maximum angular momentum of the orbital basis functions: ", maxlgto
1983 : END IF
1984 :
1985 : ! LRI_AUX BASIS
1986 : CALL get_qs_kind_set(qs_kind_set, &
1987 : maxlgto=maxlgto, &
1988 : ncgf=ncgf, &
1989 : npgf=npgf, &
1990 : nset=nset, &
1991 : nsgf=nsgf, &
1992 : nshell=nshell, &
1993 3861 : basis_type="LRI_AUX")
1994 3861 : IF (nset + npgf + ncgf > 0) THEN
1995 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1996 135 : "LRI_AUX Basis: ", &
1997 135 : "Total number of", &
1998 135 : "- Shell sets: ", nset, &
1999 135 : "- Shells: ", nshell, &
2000 135 : "- Primitive Cartesian functions: ", npgf, &
2001 135 : "- Cartesian basis functions: ", ncgf, &
2002 270 : "- Spherical basis functions: ", nsgf
2003 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2004 135 : " Maximum angular momentum ", maxlgto
2005 : END IF
2006 :
2007 : ! RI_HXC BASIS
2008 : CALL get_qs_kind_set(qs_kind_set, &
2009 : maxlgto=maxlgto, &
2010 : ncgf=ncgf, &
2011 : npgf=npgf, &
2012 : nset=nset, &
2013 : nsgf=nsgf, &
2014 : nshell=nshell, &
2015 3861 : basis_type="RI_HXC")
2016 3861 : IF (nset + npgf + ncgf > 0) THEN
2017 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2018 112 : "RI_HXC Basis: ", &
2019 112 : "Total number of", &
2020 112 : "- Shell sets: ", nset, &
2021 112 : "- Shells: ", nshell, &
2022 112 : "- Primitive Cartesian functions: ", npgf, &
2023 112 : "- Cartesian basis functions: ", ncgf, &
2024 224 : "- Spherical basis functions: ", nsgf
2025 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2026 112 : " Maximum angular momentum ", maxlgto
2027 : END IF
2028 :
2029 : ! AUX_FIT BASIS
2030 : CALL get_qs_kind_set(qs_kind_set, &
2031 : maxlgto=maxlgto, &
2032 : ncgf=ncgf, &
2033 : npgf=npgf, &
2034 : nset=nset, &
2035 : nsgf=nsgf, &
2036 : nshell=nshell, &
2037 3861 : basis_type="AUX_FIT")
2038 3861 : IF (nset + npgf + ncgf > 0) THEN
2039 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2040 363 : "AUX_FIT ADMM-Basis: ", &
2041 363 : "Total number of", &
2042 363 : "- Shell sets: ", nset, &
2043 363 : "- Shells: ", nshell, &
2044 363 : "- Primitive Cartesian functions: ", npgf, &
2045 363 : "- Cartesian basis functions: ", ncgf, &
2046 726 : "- Spherical basis functions: ", nsgf
2047 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2048 363 : " Maximum angular momentum ", maxlgto
2049 : END IF
2050 :
2051 : ! NUCLEAR BASIS
2052 : CALL get_qs_kind_set(qs_kind_set, &
2053 : nkind_q=nkind_q, &
2054 : natom_q=natom_q, &
2055 : maxlgto=maxlgto, &
2056 : ncgf=ncgf, &
2057 : npgf=npgf, &
2058 : nset=nset, &
2059 : nsgf=nsgf, &
2060 : nshell=nshell, &
2061 3861 : basis_type="NUC")
2062 3861 : IF (nset + npgf + ncgf > 0) THEN
2063 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2064 115 : "Nuclear Basis: ", &
2065 115 : "Total number of", &
2066 115 : "- Quantum atomic kinds: ", nkind_q, &
2067 115 : "- Quantum atoms: ", natom_q, &
2068 115 : "- Shell sets: ", nset, &
2069 115 : "- Shells: ", nshell, &
2070 115 : "- Primitive Cartesian functions: ", npgf, &
2071 115 : "- Cartesian basis functions: ", ncgf, &
2072 230 : "- Spherical basis functions: ", nsgf
2073 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2074 115 : " Maximum angular momentum ", maxlgto
2075 : END IF
2076 :
2077 : END IF
2078 : CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2079 7674 : "PRINT%TOTAL_NUMBERS")
2080 :
2081 7674 : END SUBROUTINE write_total_numbers
2082 :
2083 : END MODULE qs_environment
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