Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11 : !> - USE statements cleaned, added
12 : !> (25.09.2002,MK)
13 : !> - Added more LSD structure (01.2003,Joost VandeVondele)
14 : !> - New molecule data types introduced (Sep. 2003,MK)
15 : !> - Cleaning; getting rid of pnode (02.10.2003,MK)
16 : !> - Sub-system setup added (08.10.2003,MK)
17 : !> \author MK (18.05.2000)
18 : ! **************************************************************************************************
19 : MODULE qs_environment
20 : USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 : USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 : USE atomic_kind_types, ONLY: atomic_kind_type
23 : USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 : create_ri_aux_basis_set
25 : USE basis_set_container_types, ONLY: add_basis_set_to_container
26 : USE basis_set_types, ONLY: basis_sort_zet,&
27 : create_primitive_basis_set,&
28 : deallocate_gto_basis_set,&
29 : gto_basis_set_type
30 : USE bibliography, ONLY: Iannuzzi2006,&
31 : Iannuzzi2007,&
32 : cite_reference,&
33 : cp2kqs2020
34 : USE cell_types, ONLY: cell_type
35 : USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 : cp_blacs_env_release,&
37 : cp_blacs_env_type
38 : USE cp_control_types, ONLY: dft_control_type,&
39 : dftb_control_type,&
40 : gapw_control_type,&
41 : qs_control_type,&
42 : semi_empirical_control_type,&
43 : xtb_control_type
44 : USE cp_control_utils, ONLY: &
45 : read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 : read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 : write_qs_control
48 : USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 : USE cp_log_handling, ONLY: cp_get_default_logger,&
50 : cp_logger_get_default_io_unit,&
51 : cp_logger_type,&
52 : cp_to_string
53 : USE cp_output_handling, ONLY: cp_p_file,&
54 : cp_print_key_finished_output,&
55 : cp_print_key_should_output,&
56 : cp_print_key_unit_nr
57 : USE cp_subsys_types, ONLY: cp_subsys_type
58 : USE cp_symmetry, ONLY: write_symmetry
59 : USE distribution_1d_types, ONLY: distribution_1d_release,&
60 : distribution_1d_type
61 : USE distribution_methods, ONLY: distribute_molecules_1d
62 : USE ec_env_types, ONLY: energy_correction_type
63 : USE ec_environment, ONLY: ec_env_create,&
64 : ec_write_input
65 : USE et_coupling_types, ONLY: et_coupling_create
66 : USE ewald_environment_types, ONLY: ewald_env_create,&
67 : ewald_env_get,&
68 : ewald_env_set,&
69 : ewald_environment_type,&
70 : read_ewald_section,&
71 : read_ewald_section_tb
72 : USE ewald_pw_methods, ONLY: ewald_pw_grid_update
73 : USE ewald_pw_types, ONLY: ewald_pw_create,&
74 : ewald_pw_type
75 : USE exstates_types, ONLY: excited_energy_type,&
76 : exstate_create
77 : USE external_potential_types, ONLY: get_potential,&
78 : init_potential,&
79 : set_potential
80 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
81 : fist_nonbond_env_type
82 : USE gamma, ONLY: init_md_ftable
83 : USE global_types, ONLY: global_environment_type
84 : USE hartree_local_methods, ONLY: init_coulomb_local
85 : USE header, ONLY: dftb_header,&
86 : qs_header,&
87 : se_header,&
88 : tblite_header,&
89 : xtb_header
90 : USE hfx_types, ONLY: compare_hfx_sections,&
91 : hfx_create
92 : USE input_constants, ONLY: &
93 : debug_run, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, &
94 : do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, &
95 : do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, &
96 : do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, &
97 : do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, gfn1xtb, hden_atomic, &
98 : kg_tnadd_embed_ri, linear_response_run, rel_none, rel_trans_atom, smear_fermi_dirac, &
99 : tblite_scc_mixer_tblite, tddfpt_kernel_none, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
100 : vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
101 : wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
102 : xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
103 : USE input_section_types, ONLY: section_get_ival,&
104 : section_get_ivals,&
105 : section_vals_get,&
106 : section_vals_get_subs_vals,&
107 : section_vals_type,&
108 : section_vals_val_get
109 : USE kg_environment, ONLY: kg_env_create
110 : USE kinds, ONLY: default_string_length,&
111 : dp
112 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
113 : kpoint_initialize,&
114 : kpoint_initialize_mos
115 : USE kpoint_types, ONLY: get_kpoint_info,&
116 : kpoint_create,&
117 : kpoint_reset_initialization,&
118 : kpoint_type,&
119 : read_kpoint_section,&
120 : set_kpoint_info,&
121 : write_kpoint_info
122 : USE lri_environment_init, ONLY: lri_env_basis,&
123 : lri_env_init
124 : USE lri_environment_types, ONLY: lri_environment_type
125 : USE machine, ONLY: m_flush
126 : USE mathconstants, ONLY: pi
127 : USE message_passing, ONLY: mp_para_env_type
128 : USE molecule_kind_types, ONLY: molecule_kind_type,&
129 : write_molecule_kind_set
130 : USE molecule_types, ONLY: molecule_type
131 : USE mp2_setup, ONLY: read_mp2_section
132 : USE mp2_types, ONLY: mp2_env_create,&
133 : mp2_type
134 : USE multipole_types, ONLY: do_multipole_none
135 : USE orbital_pointers, ONLY: init_orbital_pointers
136 : USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
137 : USE particle_methods, ONLY: write_particle_distances,&
138 : write_qs_particle_coordinates,&
139 : write_structure_data
140 : USE particle_types, ONLY: particle_type
141 : USE physcon, ONLY: kelvin
142 : USE pw_env_types, ONLY: pw_env_type
143 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
144 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
145 : USE qs_dftb_parameters, ONLY: qs_dftb_param_init
146 : USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
147 : qs_dftb_pairpot_type
148 : USE qs_dftb_utils, ONLY: get_dftb_atom_param
149 : USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
150 : USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
151 : USE qs_dispersion_types, ONLY: qs_dispersion_type
152 : USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
153 : qs_write_dispersion
154 : USE qs_energy_types, ONLY: allocate_qs_energy,&
155 : qs_energy_type
156 : USE qs_environment_methods, ONLY: qs_env_setup
157 : USE qs_environment_types, ONLY: get_qs_env,&
158 : qs_environment_type,&
159 : set_qs_env
160 : USE qs_force_types, ONLY: qs_force_type
161 : USE qs_gcp_types, ONLY: qs_gcp_type
162 : USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
163 : qs_gcp_init
164 : USE qs_harris_types, ONLY: harris_rhoin_init,&
165 : harris_type
166 : USE qs_harris_utils, ONLY: harris_env_create,&
167 : harris_write_input
168 : USE qs_interactions, ONLY: init_interaction_radii,&
169 : init_se_nlradius,&
170 : write_core_charge_radii,&
171 : write_paw_radii,&
172 : write_pgf_orb_radii,&
173 : write_ppl_radii,&
174 : write_ppnl_radii
175 : USE qs_kind_types, ONLY: &
176 : check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
177 : init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
178 : write_qs_kind_set
179 : USE qs_ks_types, ONLY: qs_ks_env_create,&
180 : qs_ks_env_type,&
181 : set_ks_env
182 : USE qs_local_rho_types, ONLY: local_rho_type
183 : USE qs_mo_types, ONLY: allocate_mo_set,&
184 : mo_set_type
185 : USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
186 : USE qs_rho0_methods, ONLY: init_rho0
187 : USE qs_rho0_types, ONLY: rho0_mpole_type
188 : USE qs_rho_atom_methods, ONLY: init_rho_atom
189 : USE qs_rho_atom_types, ONLY: rho_atom_type
190 : USE qs_subsys_methods, ONLY: qs_subsys_create
191 : USE qs_subsys_types, ONLY: qs_subsys_get,&
192 : qs_subsys_set,&
193 : qs_subsys_type
194 : USE qs_wf_history_methods, ONLY: wfi_create,&
195 : wfi_create_for_kp
196 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
197 : wfi_release
198 : USE rel_control_types, ONLY: rel_c_create,&
199 : rel_c_read_parameters,&
200 : rel_control_type
201 : USE scf_control_types, ONLY: scf_c_create,&
202 : scf_c_read_parameters,&
203 : scf_c_write_parameters,&
204 : scf_control_type
205 : USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
206 : USE semi_empirical_int_arrays, ONLY: init_se_intd_array
207 : USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
208 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
209 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
210 : semi_empirical_si_type
211 : USE semi_empirical_types, ONLY: se_taper_create,&
212 : se_taper_type
213 : USE semi_empirical_utils, ONLY: se_cutoff_compatible
214 : USE tblite_interface, ONLY: tb_get_basis,&
215 : tb_init_geometry,&
216 : tb_init_wf,&
217 : tb_set_calculator
218 : USE transport, ONLY: transport_env_create
219 : USE xtb_parameters, ONLY: init_xtb_basis,&
220 : xtb_parameters_init,&
221 : xtb_parameters_set
222 : USE xtb_potentials, ONLY: xtb_pp_radius
223 : USE xtb_types, ONLY: allocate_xtb_atom_param,&
224 : set_xtb_atom_param
225 : #include "./base/base_uses.f90"
226 :
227 : IMPLICIT NONE
228 :
229 : PRIVATE
230 :
231 : ! *** Global parameters ***
232 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
233 :
234 : ! *** Public subroutines ***
235 : PUBLIC :: qs_init
236 :
237 : CONTAINS
238 :
239 : ! **************************************************************************************************
240 : !> \brief Read the input and the database files for the setup of the
241 : !> QUICKSTEP environment.
242 : !> \param qs_env ...
243 : !> \param para_env ...
244 : !> \param root_section ...
245 : !> \param globenv ...
246 : !> \param cp_subsys ...
247 : !> \param kpoint_env ...
248 : !> \param qmmm ...
249 : !> \param qmmm_env_qm ...
250 : !> \param force_env_section ...
251 : !> \param subsys_section ...
252 : !> \param use_motion_section ...
253 : !> \param silent ...
254 : !> \author Creation (22.05.2000,MK)
255 : ! **************************************************************************************************
256 59010 : SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
257 : qmmm, qmmm_env_qm, force_env_section, subsys_section, &
258 : use_motion_section, silent)
259 :
260 : TYPE(qs_environment_type), POINTER :: qs_env
261 : TYPE(mp_para_env_type), POINTER :: para_env
262 : TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
263 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
264 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
265 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
266 : LOGICAL, INTENT(IN), OPTIONAL :: qmmm
267 : TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
268 : TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
269 : LOGICAL, INTENT(IN) :: use_motion_section
270 : LOGICAL, INTENT(IN), OPTIONAL :: silent
271 :
272 : CHARACTER(LEN=default_string_length) :: basis_type
273 : INTEGER :: ikind, method_id, nelectron_total, &
274 : nkind, nkp_grid(3), tddfpt_kernel
275 : LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm, do_admm_rpa, do_bse, &
276 : do_debug_fdiff, do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, &
277 : do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, &
278 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, &
279 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, &
280 : is_identical, is_semi, kpoint_verbose, mp2_present, my_qmmm, owned_kpoints, qmmm_decoupl, &
281 : same_except_frac, use_real_wfn, use_ref_cell
282 8430 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
283 8430 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
284 : TYPE(cell_type), POINTER :: my_cell, my_cell_ref
285 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
286 : TYPE(dft_control_type), POINTER :: dft_control
287 : TYPE(distribution_1d_type), POINTER :: local_particles
288 : TYPE(energy_correction_type), POINTER :: ec_env
289 : TYPE(excited_energy_type), POINTER :: exstate_env
290 : TYPE(harris_type), POINTER :: harris_env
291 : TYPE(kpoint_type), POINTER :: kpoints
292 : TYPE(lri_environment_type), POINTER :: lri_env
293 8430 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
294 8430 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
295 : TYPE(qs_ks_env_type), POINTER :: ks_env
296 : TYPE(qs_subsys_type), POINTER :: subsys
297 : TYPE(qs_wf_history_type), POINTER :: wf_history
298 : TYPE(rel_control_type), POINTER :: rel_control
299 : TYPE(scf_control_type), POINTER :: scf_control
300 : TYPE(section_vals_type), POINTER :: active_space_section, admm_section, dft_section, &
301 : ec_hfx_section, ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, &
302 : mp2_section, rpa_hfx_section, tddfpt_section, transport_section
303 :
304 8430 : NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
305 8430 : qs_kind_set, kpoint_section, dft_section, ec_section, &
306 8430 : subsys, ks_env, dft_control, blacs_env)
307 :
308 8430 : CALL set_qs_env(qs_env, input=force_env_section)
309 8430 : IF (.NOT. ASSOCIATED(subsys_section)) THEN
310 108 : subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
311 : END IF
312 :
313 : ! QMMM
314 8430 : my_qmmm = .FALSE.
315 8430 : IF (PRESENT(qmmm)) my_qmmm = qmmm
316 8430 : qmmm_decoupl = .FALSE.
317 8430 : IF (PRESENT(qmmm_env_qm)) THEN
318 394 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
319 : qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
320 : ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
321 458 : qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
322 : END IF
323 394 : qs_env%qmmm_env_qm => qmmm_env_qm
324 : END IF
325 8430 : CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
326 :
327 : ! Possibly initialize arrays for SE
328 8430 : CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
329 1000 : SELECT CASE (method_id)
330 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
331 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
332 1000 : CALL init_se_intd_array()
333 1000 : is_semi = .TRUE.
334 : CASE (do_method_xtb, do_method_dftb)
335 1426 : is_semi = .TRUE.
336 : CASE DEFAULT
337 8430 : is_semi = .FALSE.
338 : END SELECT
339 :
340 33720 : ALLOCATE (subsys)
341 : CALL qs_subsys_create(subsys, para_env, &
342 : force_env_section=force_env_section, &
343 : subsys_section=subsys_section, &
344 : use_motion_section=use_motion_section, &
345 : root_section=root_section, &
346 : cp_subsys=cp_subsys, &
347 8430 : elkind=is_semi, silent=silent)
348 :
349 8430 : ALLOCATE (ks_env)
350 8430 : CALL qs_ks_env_create(ks_env)
351 8430 : CALL set_ks_env(ks_env, subsys=subsys)
352 8430 : CALL set_qs_env(qs_env, ks_env=ks_env)
353 :
354 : CALL qs_subsys_get(subsys, &
355 : cell=my_cell, &
356 : cell_ref=my_cell_ref, &
357 : use_ref_cell=use_ref_cell, &
358 : atomic_kind_set=atomic_kind_set, &
359 : qs_kind_set=qs_kind_set, &
360 8430 : particle_set=particle_set)
361 :
362 8430 : CALL set_ks_env(ks_env, para_env=para_env)
363 8430 : IF (PRESENT(globenv)) THEN
364 : CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
365 8424 : globenv%blacs_repeatable)
366 : ELSE
367 6 : CALL cp_blacs_env_create(blacs_env, para_env)
368 : END IF
369 8430 : CALL set_ks_env(ks_env, blacs_env=blacs_env)
370 8430 : CALL cp_blacs_env_release(blacs_env)
371 :
372 : ! *** Setup the grids for the G-space Interpolation if any
373 : CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
374 8430 : force_env_section, subsys_section, para_env)
375 :
376 : ! kpoints
377 8430 : IF (PRESENT(kpoint_env)) THEN
378 2 : owned_kpoints = .FALSE.
379 2 : kpoints => kpoint_env
380 2 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
381 2 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
382 : ELSE
383 8428 : owned_kpoints = .TRUE.
384 8428 : NULLIFY (kpoints)
385 8428 : CALL kpoint_create(kpoints)
386 8428 : CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
387 8428 : kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
388 8428 : CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
389 8428 : CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
390 8428 : IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.FALSE.)
391 : do_hfx = .FALSE.
392 8428 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
393 8428 : CALL section_vals_get(hfx_section, explicit=do_hfx)
394 : do_exx = .FALSE.
395 8428 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
396 8428 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
397 : do_admm = .FALSE.
398 8428 : admm_section => section_vals_get_subs_vals(qs_env%input, "DFT%AUXILIARY_DENSITY_MATRIX_METHOD")
399 8428 : CALL section_vals_get(admm_section, explicit=do_admm)
400 : do_gw = .FALSE.
401 8428 : gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
402 8428 : CALL section_vals_get(gw_section, explicit=do_gw)
403 8428 : IF (.NOT. do_gw) THEN
404 8320 : gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
405 8320 : CALL section_vals_get(gw_section, explicit=do_gw)
406 : END IF
407 : do_tddfpt = .FALSE.
408 8428 : do_tddfpt_unsupported_kpoints = .FALSE.
409 8428 : do_bse = .FALSE.
410 8428 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
411 8428 : CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
412 8428 : IF (do_tddfpt) THEN
413 662 : CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
414 662 : do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
415 662 : IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
416 58 : CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
417 58 : IF (use_real_wfn) &
418 0 : CALL cp_abort(__LOCATION__, "K-point TDDFPT requires complex wavefunctions.")
419 : END IF
420 662 : CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
421 662 : IF (.NOT. do_bse) &
422 660 : CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
423 662 : IF (.NOT. do_bse) &
424 658 : CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
425 : END IF
426 : do_active_space = .FALSE.
427 8428 : active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
428 8428 : CALL section_vals_get(active_space_section, explicit=do_active_space)
429 8428 : do_xtb_tblite = .FALSE.
430 8428 : IF (method_id == do_method_xtb) THEN
431 : CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
432 1134 : l_val=do_xtb_tblite)
433 : END IF
434 8428 : do_dftb_scc = .FALSE.
435 8428 : IF (method_id == do_method_dftb) THEN
436 : CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
437 292 : l_val=do_dftb_scc)
438 : END IF
439 8428 : do_linear_response = .FALSE.
440 8428 : IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
441 4 : do_debug_fdiff = .FALSE.
442 8424 : IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
443 8428 : IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
444 : CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
445 778 : l_val=do_debug_forces)
446 : CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
447 778 : l_val=do_debug_stress_tensor)
448 958 : do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
449 : END IF
450 8428 : do_mp2 = .FALSE.
451 8428 : do_ri_mp2 = .FALSE.
452 8428 : do_ri_sos_mp2 = .FALSE.
453 8428 : do_ri_rpa = .FALSE.
454 8428 : do_wfc_low_scaling = .FALSE.
455 8428 : do_wfc_low_scaling_kpoints = .FALSE.
456 8428 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
457 8428 : CALL section_vals_get(mp2_section, explicit=mp2_present)
458 8428 : IF (mp2_present) THEN
459 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
460 476 : l_val=do_mp2)
461 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
462 476 : l_val=do_ri_mp2)
463 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
464 476 : l_val=do_ri_sos_mp2)
465 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
466 476 : l_val=do_ri_rpa)
467 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
468 476 : l_val=do_wfc_low_scaling)
469 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
470 476 : l_val=do_wfc_low_scaling_kpoints)
471 476 : IF (.NOT. do_bse) &
472 : CALL section_vals_val_get(qs_env%input, &
473 : "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
474 472 : l_val=do_bse)
475 : END IF
476 : CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
477 : do_tddfpt_unsupported_kpoints, &
478 : do_active_space, do_linear_response, &
479 : do_debug_fdiff, &
480 : do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
481 : do_ri_rpa .AND. .NOT. do_gw, do_bse, &
482 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
483 24922 : do_xtb_tblite, do_admm, .FALSE.)
484 8428 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
485 : END IF
486 :
487 : CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
488 8430 : subsys_section, silent=silent)
489 :
490 8430 : CALL get_qs_env(qs_env, dft_control=dft_control)
491 8430 : IF (owned_kpoints) THEN
492 8428 : do_dftb_scc_high_l = .FALSE.
493 8428 : IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
494 218 : do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
495 : END IF
496 : CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
497 : do_tddfpt_unsupported_kpoints, &
498 : do_active_space, do_linear_response, &
499 : do_debug_fdiff, &
500 : do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
501 : do_ri_rpa .AND. .NOT. do_gw, do_bse, &
502 : do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
503 : do_xtb_tblite, do_admm, do_dftb_scc_high_l, &
504 24922 : restricted=dftb_kpoint_sym_restricted)
505 8428 : final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
506 : IF (final_kpoint_reinit) THEN
507 218 : CALL kpoint_reset_initialization(kpoints)
508 218 : CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
509 218 : CALL kpoint_initialize(kpoints, particle_set, my_cell)
510 : END IF
511 8428 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
512 8428 : CALL write_kpoint_info(kpoints, dft_section=dft_section)
513 : END IF
514 8430 : IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
515 48 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
516 48 : CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
517 8382 : ELSE IF (method_id == do_method_rigpw) THEN
518 : CALL cp_warn(__LOCATION__, "Experimental code: "// &
519 2 : "RIGPW should only be used for testing.")
520 2 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
521 2 : CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
522 : END IF
523 :
524 8430 : IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
525 132 : IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
526 : CALL cp_abort(__LOCATION__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
527 0 : "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
528 : END IF
529 : END IF
530 :
531 : ! more kpoint stuff
532 8430 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
533 8430 : IF (do_kpoints) THEN
534 456 : IF (dft_control%qs_control%do_ls_scf) &
535 0 : CPABORT("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
536 456 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
537 456 : CALL kpoint_initialize_mos(kpoints, qs_env%mos)
538 456 : CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
539 456 : CALL wfi_create_for_kp(wf_history)
540 : END IF
541 : ! basis set symmetry rotations
542 8430 : IF (do_kpoints) THEN
543 456 : CALL qs_basis_rotation(qs_env, kpoints)
544 : END IF
545 :
546 : do_hfx = .FALSE.
547 8430 : hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
548 8430 : CALL section_vals_get(hfx_section, explicit=do_hfx)
549 8430 : CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
550 8430 : IF (do_hfx) THEN
551 : ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
552 5288 : nkp_grid = 1
553 1322 : IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
554 1322 : IF (dft_control%do_admm) THEN
555 512 : basis_type = 'AUX_FIT'
556 : ELSE
557 810 : basis_type = 'ORB'
558 : END IF
559 : CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
560 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
561 1322 : nelectron_total=nelectron_total, nkp_grid=nkp_grid)
562 : END IF
563 :
564 8430 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
565 8430 : CALL section_vals_get(mp2_section, explicit=mp2_present)
566 8430 : IF (mp2_present) THEN
567 476 : CPASSERT(ASSOCIATED(qs_env%mp2_env))
568 476 : CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
569 : ! create the EXX section if necessary
570 : do_exx = .FALSE.
571 476 : rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
572 476 : CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
573 476 : IF (do_exx) THEN
574 :
575 : ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
576 : ! ADMM (do_exx=.FALSE.)
577 142 : CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
578 :
579 : ! Reuse the HFX integrals from the qs_env if applicable
580 142 : qs_env%mp2_env%ri_rpa%reuse_hfx = .TRUE.
581 142 : IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
582 142 : CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
583 142 : IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
584 142 : IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .FALSE.
585 :
586 142 : IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
587 124 : IF (do_admm_rpa) THEN
588 10 : basis_type = 'AUX_FIT'
589 : ELSE
590 114 : basis_type = 'ORB'
591 : END IF
592 : CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
593 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
594 124 : nelectron_total=nelectron_total)
595 : ELSE
596 18 : qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
597 : END IF
598 : END IF
599 : END IF
600 :
601 8430 : IF (dft_control%qs_control%do_kg) THEN
602 94 : CALL cite_reference(Iannuzzi2006)
603 94 : CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
604 : END IF
605 :
606 8430 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
607 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
608 8430 : l_val=qs_env%excited_state)
609 8430 : NULLIFY (exstate_env)
610 8430 : CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
611 8430 : CALL set_qs_env(qs_env, exstate_env=exstate_env)
612 :
613 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
614 8430 : "PROPERTIES%ET_COUPLING")
615 8430 : CALL section_vals_get(et_coupling_section, explicit=do_et)
616 8430 : IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
617 :
618 8430 : transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
619 8430 : CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
620 8430 : IF (qs_env%do_transport) THEN
621 0 : CALL transport_env_create(qs_env)
622 : END IF
623 :
624 8430 : CALL get_qs_env(qs_env, harris_env=harris_env)
625 8430 : IF (qs_env%harris_method) THEN
626 : ! initialize the Harris input density and potential integrals
627 8 : CALL get_qs_env(qs_env, local_particles=local_particles)
628 : CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
629 8 : local_particles, dft_control%nspins)
630 : ! Print information of the HARRIS section
631 8 : CALL harris_write_input(harris_env)
632 : END IF
633 :
634 8430 : NULLIFY (ec_env)
635 8430 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
636 : CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
637 8430 : l_val=qs_env%energy_correction)
638 8430 : ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
639 8430 : CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
640 8430 : CALL set_qs_env(qs_env, ec_env=ec_env)
641 :
642 8430 : IF (qs_env%energy_correction) THEN
643 : ! Energy correction with Hartree-Fock exchange
644 298 : ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
645 298 : CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
646 :
647 298 : IF (ec_env%do_ec_hfx) THEN
648 :
649 : ! kpoints and HFX not yet compatible
650 28 : IF (ec_env%do_kpoints) THEN
651 : CALL cp_abort(__LOCATION__, &
652 : "Energy correction methods with hybrid functionals "// &
653 0 : "and kpoints is not yet available.")
654 : END IF
655 :
656 : ! Hybrid functionals require same basis
657 28 : IF (ec_env%basis_inconsistent) THEN
658 : CALL cp_abort(__LOCATION__, &
659 : "Energy correction methods with hybrid functionals: "// &
660 : "correction and ground state need to use the same basis. "// &
661 0 : "Checked by comparing basis set names only.")
662 : END IF
663 :
664 : ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
665 28 : IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
666 0 : CALL cp_abort(__LOCATION__, "Need an ADMM input section for ADMM EC to work")
667 : END IF
668 :
669 28 : ec_env%reuse_hfx = .TRUE.
670 28 : IF (.NOT. do_hfx) ec_env%reuse_hfx = .FALSE.
671 28 : CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
672 28 : IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .FALSE.
673 28 : IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .FALSE.
674 :
675 28 : IF (.NOT. ec_env%reuse_hfx) THEN
676 12 : IF (ec_env%do_ec_admm) THEN
677 2 : basis_type = 'AUX_FIT'
678 : ELSE
679 10 : basis_type = 'ORB'
680 : END IF
681 : CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
682 : qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
683 12 : nelectron_total=nelectron_total)
684 : ELSE
685 16 : ec_env%x_data => qs_env%x_data
686 : END IF
687 : END IF
688 :
689 : ! Print information of the EC section
690 298 : CALL ec_write_input(ec_env)
691 :
692 : END IF
693 :
694 8430 : IF (dft_control%qs_control%do_almo_scf) THEN
695 66 : CALL almo_scf_env_create(qs_env)
696 : END IF
697 :
698 : ! see if we have atomic relativistic corrections
699 8430 : CALL get_qs_env(qs_env, rel_control=rel_control)
700 8430 : IF (rel_control%rel_method /= rel_none) THEN
701 18 : IF (rel_control%rel_transformation == rel_trans_atom) THEN
702 18 : nkind = SIZE(atomic_kind_set)
703 46 : DO ikind = 1, nkind
704 28 : NULLIFY (rtmat)
705 28 : CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
706 46 : IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
707 : END DO
708 : END IF
709 : END IF
710 :
711 8430 : END SUBROUTINE qs_init
712 :
713 : ! **************************************************************************************************
714 : !> \brief Restrict atomic k-point symmetry for methods not supporting it yet
715 : !> \param kpoints ...
716 : !> \param method_id ...
717 : !> \param do_hfx ...
718 : !> \param do_exx ...
719 : !> \param do_gw ...
720 : !> \param do_tddfpt ...
721 : !> \param do_active_space ...
722 : !> \param do_linear_response ...
723 : !> \param do_debug_fdiff ...
724 : !> \param do_mp2 ...
725 : !> \param do_rpa ...
726 : !> \param do_bse ...
727 : !> \param do_wfc_low_scaling ...
728 : !> \param do_wfc_low_scaling_kpoints ...
729 : !> \param do_xtb_tblite ...
730 : !> \param do_admm ...
731 : !> \param do_dftb_scc_high_l ...
732 : !> \param restricted ...
733 : ! **************************************************************************************************
734 16856 : SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
735 : do_tddfpt, do_active_space, do_linear_response, &
736 : do_debug_fdiff, &
737 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
738 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
739 : do_admm, do_dftb_scc_high_l, restricted)
740 : TYPE(kpoint_type), POINTER :: kpoints
741 : INTEGER, INTENT(IN) :: method_id
742 : LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
743 : do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
744 : do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
745 : LOGICAL, INTENT(OUT), OPTIONAL :: restricted
746 :
747 : CHARACTER(LEN=default_string_length) :: kp_scheme, reason
748 : LOGICAL :: full_grid, inversion_symmetry_only, &
749 : kpoint_symmetry
750 :
751 16856 : IF (PRESENT(restricted)) restricted = .FALSE.
752 :
753 : reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
754 16856 : do_mp2, do_bse, do_xtb_tblite)
755 16856 : IF (LEN_TRIM(reason) > 0) THEN
756 3648 : CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
757 3648 : IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE") THEN
758 0 : IF (TRIM(reason) == "GW") THEN
759 : CALL cp_abort(__LOCATION__, &
760 : "DFT%KPOINTS are not supported with GW; use "// &
761 : "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
762 0 : "for GW k-point sampling.")
763 : ELSE
764 : CALL cp_abort(__LOCATION__, &
765 : "DFT%KPOINTS are not supported with "//TRIM(reason)// &
766 0 : "; remove DFT%KPOINTS for these calculations.")
767 : END IF
768 : END IF
769 : END IF
770 16856 : IF (do_active_space) THEN
771 164 : CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
772 164 : IF (LEN_TRIM(kp_scheme) > 0 .AND. TRIM(kp_scheme) /= "NONE" .AND. &
773 : TRIM(kp_scheme) /= "GAMMA") THEN
774 : CALL cp_abort(__LOCATION__, &
775 : "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
776 0 : "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
777 : END IF
778 : END IF
779 :
780 : CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
781 16856 : inversion_symmetry_only=inversion_symmetry_only)
782 17228 : IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
783 :
784 : reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
785 : do_tddfpt, do_active_space, do_linear_response, &
786 : do_debug_fdiff, &
787 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
788 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
789 382 : do_admm, do_dftb_scc_high_l)
790 382 : IF (LEN_TRIM(reason) == 0) RETURN
791 :
792 : CALL cp_warn(__LOCATION__, &
793 : "Atomic k-point symmetry is currently not implemented for "//TRIM(reason)// &
794 10 : "; restricting to inversion/time-reversal symmetry.")
795 10 : CALL set_kpoint_info(kpoints, inversion_symmetry_only=.TRUE.)
796 10 : IF (PRESENT(restricted)) restricted = .TRUE.
797 :
798 : END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
799 :
800 : ! **************************************************************************************************
801 : !> \brief Return the reason why k-points are not enabled for a method
802 : !> \param method_id ...
803 : !> \param do_gw ...
804 : !> \param do_tddfpt ...
805 : !> \param do_linear_response ...
806 : !> \param do_mp2 ...
807 : !> \param do_bse ...
808 : !> \param do_xtb_tblite ...
809 : !> \return reason
810 : ! **************************************************************************************************
811 16856 : FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
812 : do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
813 : INTEGER, INTENT(IN) :: method_id
814 : LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
815 : do_mp2, do_bse, do_xtb_tblite
816 : CHARACTER(LEN=default_string_length) :: reason
817 :
818 : reason = ""
819 : MARK_USED(do_gw)
820 : MARK_USED(do_mp2)
821 : MARK_USED(do_xtb_tblite)
822 :
823 16856 : IF (do_bse) THEN
824 68 : reason = "BSE"
825 68 : RETURN
826 : END IF
827 16788 : IF (do_tddfpt) THEN
828 1200 : reason = "TDDFPT/TDDFT"
829 1200 : RETURN
830 : END IF
831 15588 : IF (do_linear_response) THEN
832 376 : reason = "LINEAR_RESPONSE/DFPT"
833 376 : RETURN
834 : END IF
835 15216 : SELECT CASE (method_id)
836 : CASE (do_method_rigpw)
837 4 : reason = "RIGPW"
838 : CASE (do_method_ofgpw)
839 0 : reason = "OFGPW"
840 : CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
841 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
842 2000 : reason = "semiempirical methods"
843 : CASE DEFAULT
844 15212 : reason = ""
845 : END SELECT
846 :
847 : END FUNCTION unsupported_kpoint_method_reason
848 :
849 : ! **************************************************************************************************
850 : !> \brief Return the reason why atomic k-point symmetry is not enabled
851 : !> \param method_id ...
852 : !> \param do_hfx ...
853 : !> \param do_exx ...
854 : !> \param do_gw ...
855 : !> \param do_tddfpt ...
856 : !> \param do_active_space ...
857 : !> \param do_linear_response ...
858 : !> \param do_debug_fdiff ...
859 : !> \param do_mp2 ...
860 : !> \param do_rpa ...
861 : !> \param do_bse ...
862 : !> \param do_wfc_low_scaling ...
863 : !> \param do_wfc_low_scaling_kpoints ...
864 : !> \param do_xtb_tblite ...
865 : !> \param do_admm ...
866 : !> \param do_dftb_scc_high_l ...
867 : !> \return reason
868 : ! **************************************************************************************************
869 382 : FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
870 : do_active_space, do_linear_response, do_debug_fdiff, &
871 : do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
872 : do_wfc_low_scaling_kpoints, do_xtb_tblite, &
873 : do_admm, do_dftb_scc_high_l) RESULT(reason)
874 : INTEGER, INTENT(IN) :: method_id
875 : LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
876 : do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
877 : do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
878 : CHARACTER(LEN=default_string_length) :: reason
879 :
880 382 : reason = ""
881 : MARK_USED(do_debug_fdiff)
882 : MARK_USED(do_xtb_tblite)
883 :
884 454 : SELECT CASE (method_id)
885 : CASE (do_method_dftb)
886 72 : IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
887 : CASE (do_method_lrigpw)
888 2 : reason = "LRIGPW"
889 : CASE (do_method_rigpw)
890 0 : reason = "RIGPW"
891 : CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
892 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
893 0 : reason = "semiempirical methods"
894 : CASE DEFAULT
895 382 : reason = ""
896 : END SELECT
897 :
898 382 : IF (LEN_TRIM(reason) > 0) RETURN
899 376 : IF ((do_hfx .OR. do_exx) .AND. do_admm) THEN
900 0 : reason = "HFX/HF with ADMM"
901 376 : ELSE IF (do_bse) THEN
902 0 : reason = "BSE"
903 376 : ELSE IF (do_gw) THEN
904 2 : reason = "GW"
905 374 : ELSE IF (do_tddfpt) THEN
906 0 : reason = "TDDFPT/TDDFT"
907 374 : ELSE IF (do_active_space) THEN
908 0 : reason = "ACTIVE_SPACE"
909 374 : ELSE IF (do_linear_response) THEN
910 0 : reason = "LINEAR_RESPONSE/DFPT"
911 374 : ELSE IF (do_mp2) THEN
912 0 : reason = "MP2"
913 374 : ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
914 2 : reason = "LOW_SCALING RPA"
915 372 : ELSE IF (do_wfc_low_scaling) THEN
916 0 : reason = "LOW_SCALING WF_CORRELATION"
917 372 : ELSE IF (do_rpa) THEN
918 0 : reason = "RPA"
919 : END IF
920 :
921 : END FUNCTION unsupported_atomic_kpoint_symmetry_reason
922 :
923 : ! **************************************************************************************************
924 : !> \brief Return whether the DFTB kind set contains d orbitals
925 : !> \param qs_kind_set ...
926 : !> \return has_high_l
927 : ! **************************************************************************************************
928 218 : FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
929 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
930 : LOGICAL :: has_high_l
931 :
932 : INTEGER :: ikind, lmax
933 : LOGICAL :: any_defined, defined
934 : TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
935 :
936 218 : has_high_l = .TRUE.
937 218 : IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
938 :
939 218 : any_defined = .FALSE.
940 686 : DO ikind = 1, SIZE(qs_kind_set)
941 472 : NULLIFY (dftb_parameter)
942 472 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
943 472 : IF (.NOT. ASSOCIATED(dftb_parameter)) CYCLE
944 : defined = .FALSE.
945 : lmax = -1
946 472 : CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
947 472 : IF (.NOT. defined) CYCLE
948 472 : any_defined = .TRUE.
949 1158 : IF (lmax > 1) RETURN
950 : END DO
951 :
952 214 : IF (any_defined) has_high_l = .FALSE.
953 :
954 : END FUNCTION dftb_kind_set_has_high_l
955 :
956 : ! **************************************************************************************************
957 : !> \brief Initialize the qs environment (subsys)
958 : !> \param qs_env ...
959 : !> \param para_env ...
960 : !> \param subsys ...
961 : !> \param cell ...
962 : !> \param cell_ref ...
963 : !> \param use_ref_cell ...
964 : !> \param subsys_section ...
965 : !> \param silent ...
966 : !> \author Creation (22.05.2000,MK)
967 : ! **************************************************************************************************
968 8430 : SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
969 : silent)
970 :
971 : TYPE(qs_environment_type), POINTER :: qs_env
972 : TYPE(mp_para_env_type), POINTER :: para_env
973 : TYPE(qs_subsys_type), POINTER :: subsys
974 : TYPE(cell_type), POINTER :: cell, cell_ref
975 : LOGICAL, INTENT(in) :: use_ref_cell
976 : TYPE(section_vals_type), POINTER :: subsys_section
977 : LOGICAL, INTENT(in), OPTIONAL :: silent
978 :
979 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_init_subsys'
980 :
981 : CHARACTER(len=2) :: element_symbol
982 : INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
983 : maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
984 : nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, nlumo_required, output_unit, &
985 : sort_basis, tnadd_method
986 : INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
987 : INTEGER, DIMENSION(5) :: occ
988 8430 : INTEGER, DIMENSION(:), POINTER :: mo_index_range
989 : LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
990 : do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
991 : has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
992 : REAL(KIND=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
993 : rc, rcut, total_zeff_corr, &
994 : verlet_skin, zeff_correction
995 8430 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
996 : TYPE(cp_logger_type), POINTER :: logger
997 : TYPE(dft_control_type), POINTER :: dft_control
998 : TYPE(dftb_control_type), POINTER :: dftb_control
999 : TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1000 : TYPE(ewald_environment_type), POINTER :: ewald_env
1001 : TYPE(ewald_pw_type), POINTER :: ewald_pw
1002 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1003 : TYPE(gapw_control_type), POINTER :: gapw_control
1004 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1005 : rhoin_basis, ri_aux_basis_set, &
1006 : ri_hfx_basis, ri_xas_basis, &
1007 : tmp_basis_set
1008 : TYPE(harris_type), POINTER :: harris_env
1009 : TYPE(local_rho_type), POINTER :: local_rho_set
1010 : TYPE(lri_environment_type), POINTER :: lri_env
1011 8430 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1012 8430 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1013 8430 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1014 : TYPE(mp2_type), POINTER :: mp2_env
1015 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1016 8430 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1017 : TYPE(pw_env_type), POINTER :: pw_env
1018 : TYPE(qs_control_type), POINTER :: qs_control
1019 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1020 8430 : POINTER :: dftb_potential
1021 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
1022 : TYPE(qs_energy_type), POINTER :: energy
1023 8430 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1024 : TYPE(qs_gcp_type), POINTER :: gcp_env
1025 8430 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1026 : TYPE(qs_kind_type), POINTER :: qs_kind
1027 : TYPE(qs_ks_env_type), POINTER :: ks_env
1028 : TYPE(qs_wf_history_type), POINTER :: wf_history
1029 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1030 8430 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1031 : TYPE(scf_control_type), POINTER :: scf_control
1032 : TYPE(se_taper_type), POINTER :: se_taper
1033 : TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1034 : ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1035 : pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1036 : xc_section
1037 : TYPE(semi_empirical_control_type), POINTER :: se_control
1038 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1039 : TYPE(xtb_control_type), POINTER :: xtb_control
1040 :
1041 8430 : CALL timeset(routineN, handle)
1042 8430 : NULLIFY (logger)
1043 8430 : logger => cp_get_default_logger()
1044 8430 : output_unit = cp_logger_get_default_io_unit(logger)
1045 :
1046 8430 : be_silent = .FALSE.
1047 8430 : IF (PRESENT(silent)) be_silent = silent
1048 :
1049 8430 : CALL cite_reference(cp2kqs2020)
1050 :
1051 : ! Initialise the Quickstep environment
1052 8430 : NULLIFY (mos, se_taper)
1053 8430 : NULLIFY (dft_control)
1054 8430 : NULLIFY (energy)
1055 8430 : NULLIFY (force)
1056 8430 : NULLIFY (local_molecules)
1057 8430 : NULLIFY (local_particles)
1058 8430 : NULLIFY (scf_control)
1059 8430 : NULLIFY (dft_section)
1060 8430 : NULLIFY (et_coupling_section)
1061 8430 : NULLIFY (ks_env)
1062 8430 : NULLIFY (mos_last_converged)
1063 8430 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1064 8430 : qs_section => section_vals_get_subs_vals(dft_section, "QS")
1065 8430 : et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1066 : ! reimplemented TDDFPT
1067 8430 : tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1068 8430 : rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1069 :
1070 : CALL qs_subsys_get(subsys, particle_set=particle_set, &
1071 : qs_kind_set=qs_kind_set, &
1072 : atomic_kind_set=atomic_kind_set, &
1073 : molecule_set=molecule_set, &
1074 8430 : molecule_kind_set=molecule_kind_set)
1075 :
1076 : ! Read the input section with the DFT control parameters
1077 8430 : CALL read_dft_control(dft_control, dft_section, cell)
1078 :
1079 : ! Set periodicity flag
1080 33720 : dft_control%qs_control%periodicity = SUM(cell%perd)
1081 :
1082 : ! Read the input section with the Quickstep control parameters
1083 8430 : CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1084 :
1085 : ! Print the Quickstep program banner (copyright and version number)
1086 8430 : IF (.NOT. be_silent) THEN
1087 8424 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1088 8424 : CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1089 6002 : SELECT CASE (method_id)
1090 : CASE DEFAULT
1091 6002 : CALL qs_header(iw)
1092 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1093 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1094 1000 : CALL se_header(iw)
1095 : CASE (do_method_dftb)
1096 292 : CALL dftb_header(iw)
1097 : CASE (do_method_xtb)
1098 8424 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1099 152 : CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1100 : ELSE
1101 978 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
1102 978 : CALL xtb_header(iw, gfn_type)
1103 : END IF
1104 : END SELECT
1105 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
1106 8424 : "PRINT%PROGRAM_BANNER")
1107 : END IF
1108 :
1109 8430 : IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1110 0 : CPABORT("SCCS is not yet implemented with GAPW")
1111 : END IF
1112 8430 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1113 8430 : IF (do_kpoints) THEN
1114 : IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1115 : .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1116 : dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1117 456 : dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1118 : .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1119 : CALL cp_warn(__LOCATION__, &
1120 : "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1121 : "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1122 2 : "explicitly to override this conservative fallback.")
1123 2 : dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1124 : END IF
1125 : ! reset some of the settings for wfn extrapolation for kpoints
1126 456 : SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1127 : CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1128 : CALL cp_warn(__LOCATION__, "Linear WFN-based extrapolation methods are not "// &
1129 0 : "implemented for k-points. Switching to USE_PREV_WF.")
1130 456 : dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1131 : END SELECT
1132 : END IF
1133 :
1134 : ! Check if any kind of electron transfer calculation has to be performed
1135 8430 : CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1136 8430 : dft_control%qs_control%et_coupling_calc = .FALSE.
1137 8430 : IF (my_ival == do_et_ddapc) THEN
1138 0 : et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1139 0 : dft_control%qs_control%et_coupling_calc = .TRUE.
1140 0 : dft_control%qs_control%ddapc_restraint = .TRUE.
1141 0 : CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1142 : END IF
1143 :
1144 8430 : CALL read_mgrid_section(dft_control%qs_control, dft_section)
1145 :
1146 : ! Reimplemented TDDFPT
1147 8430 : CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1148 :
1149 : ! RIXS
1150 8430 : CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1151 8430 : IF (qs_env%do_rixs) THEN
1152 16 : CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1153 : END IF
1154 :
1155 : ! Create relativistic control section
1156 : BLOCK
1157 : TYPE(rel_control_type), POINTER :: rel_control
1158 8430 : ALLOCATE (rel_control)
1159 8430 : CALL rel_c_create(rel_control)
1160 8430 : CALL rel_c_read_parameters(rel_control, dft_section)
1161 8430 : CALL set_qs_env(qs_env, rel_control=rel_control)
1162 : END BLOCK
1163 :
1164 : ! Read DFTB parameter files
1165 8430 : IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1166 292 : NULLIFY (ewald_env, ewald_pw, dftb_potential)
1167 292 : dftb_control => dft_control%qs_control%dftb_control
1168 : CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1169 292 : subsys_section=subsys_section, para_env=para_env)
1170 292 : CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1171 : ! check for Ewald
1172 292 : IF (dftb_control%do_ewald) THEN
1173 2432 : ALLOCATE (ewald_env)
1174 152 : CALL ewald_env_create(ewald_env, para_env)
1175 152 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1176 152 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1177 152 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1178 152 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1179 152 : CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1180 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1181 152 : cell_periodic=cell%perd)
1182 152 : ALLOCATE (ewald_pw)
1183 152 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1184 152 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1185 : END IF
1186 8138 : ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
1187 : ! Read xTB parameter file
1188 1134 : xtb_control => dft_control%qs_control%xtb_control
1189 1134 : CALL get_qs_env(qs_env, nkind=nkind)
1190 1134 : IF (xtb_control%do_tblite) THEN
1191 : ! put geometry to tblite
1192 152 : CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1193 : ! select tblite method
1194 : CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1195 152 : xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1196 : !set up wave function
1197 152 : CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1198 : !get basis set
1199 416 : DO ikind = 1, nkind
1200 264 : qs_kind => qs_kind_set(ikind)
1201 : ! Setup proper xTB parameters
1202 264 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1203 264 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1204 : ! Set default parameters
1205 264 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1206 :
1207 264 : NULLIFY (tmp_basis_set)
1208 264 : CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1209 264 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1210 264 : CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1211 :
1212 : !setting the potential for the computation
1213 264 : zeff_correction = 0.0_dp
1214 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
1215 1736 : zeff=REAL(SUM(occ), dp), zeff_correction=zeff_correction)
1216 : END DO
1217 : ELSE
1218 982 : NULLIFY (ewald_env, ewald_pw)
1219 3138 : DO ikind = 1, nkind
1220 2156 : qs_kind => qs_kind_set(ikind)
1221 : ! Setup proper xTB parameters
1222 2156 : CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1223 2156 : CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1224 : ! Set default parameters
1225 2156 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
1226 2156 : CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1227 : CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1228 : xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1229 2156 : para_env)
1230 : ! set dependent parameters
1231 2156 : CALL xtb_parameters_set(qs_kind%xtb_parameter)
1232 : ! Generate basis set
1233 2156 : NULLIFY (tmp_basis_set)
1234 2156 : IF (qs_kind%xtb_parameter%z == 1) THEN
1235 : ! special case hydrogen
1236 474 : ngauss = xtb_control%h_sto_ng
1237 : ELSE
1238 1682 : ngauss = xtb_control%sto_ng
1239 : END IF
1240 2156 : IF (qs_kind%xtb_parameter%defined) THEN
1241 2154 : CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1242 2154 : CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1243 : ELSE
1244 2 : CALL set_qs_kind(qs_kind, ghost=.TRUE.)
1245 2 : IF (ASSOCIATED(qs_kind%all_potential)) THEN
1246 2 : DEALLOCATE (qs_kind%all_potential%elec_conf)
1247 2 : DEALLOCATE (qs_kind%all_potential)
1248 : END IF
1249 : END IF
1250 : ! potential
1251 3138 : IF (qs_kind%xtb_parameter%defined) THEN
1252 2154 : zeff_correction = 0.0_dp
1253 : CALL init_potential(qs_kind%all_potential, itype="BARE", &
1254 2154 : zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1255 2154 : CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1256 2154 : ccore = qs_kind%xtb_parameter%zeff*SQRT((alpha/pi)**3)
1257 2154 : CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1258 2154 : qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1259 : END IF
1260 : END DO
1261 : !
1262 : ! set repulsive potential range
1263 : !
1264 3928 : ALLOCATE (xtb_control%rcpair(nkind, nkind))
1265 982 : CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1266 : ! check for Ewald
1267 982 : IF (xtb_control%do_ewald) THEN
1268 3296 : ALLOCATE (ewald_env)
1269 206 : CALL ewald_env_create(ewald_env, para_env)
1270 206 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1271 206 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1272 206 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1273 206 : print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1274 206 : IF (gfn_type == 0) THEN
1275 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1276 48 : silent=silent, pset="EEQ", cell_periodic=cell%perd)
1277 : ELSE
1278 : CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1279 158 : silent=silent, cell_periodic=cell%perd)
1280 : END IF
1281 206 : ALLOCATE (ewald_pw)
1282 206 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1283 206 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1284 : END IF
1285 : END IF
1286 : END IF
1287 : ! lri or ri env initialization
1288 8430 : lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1289 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1290 8430 : dft_control%qs_control%lri_optbas .OR. &
1291 : dft_control%qs_control%method_id == do_method_rigpw) THEN
1292 50 : CALL lri_env_init(lri_env, lri_section)
1293 50 : CALL set_qs_env(qs_env, lri_env=lri_env)
1294 : END IF
1295 :
1296 : ! Check basis and fill in missing parts
1297 8430 : CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1298 :
1299 : ! Check that no all-electron potential is present if GPW or GAPW_XC
1300 8430 : CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1301 : IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1302 8430 : (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1303 : (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1304 4850 : IF (all_potential_present) THEN
1305 0 : CPABORT("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1306 : END IF
1307 : END IF
1308 :
1309 : ! Check that no cneo potential is present if not GAPW
1310 8430 : CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1311 8430 : IF (cneo_potential_present .AND. &
1312 : dft_control%qs_control%method_id /= do_method_gapw) THEN
1313 0 : CPABORT("CNEO calculations require GAPW method")
1314 : END IF
1315 :
1316 : ! DFT+U
1317 8430 : CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1318 :
1319 8430 : IF (dft_control%do_admm) THEN
1320 : ! Check if ADMM basis is available
1321 520 : CALL get_qs_env(qs_env, nkind=nkind)
1322 1482 : DO ikind = 1, nkind
1323 962 : NULLIFY (aux_fit_basis)
1324 962 : qs_kind => qs_kind_set(ikind)
1325 962 : CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1326 1482 : IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1327 : ! AUX_FIT basis set is not available
1328 0 : CPABORT("AUX_FIT basis set is not defined. ")
1329 : END IF
1330 : END DO
1331 : END IF
1332 :
1333 8430 : lribas = .FALSE.
1334 8430 : e1terms = .FALSE.
1335 8430 : IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1336 42 : lribas = .TRUE.
1337 42 : CALL get_qs_env(qs_env, lri_env=lri_env)
1338 42 : e1terms = lri_env%exact_1c_terms
1339 : END IF
1340 8430 : IF (dft_control%qs_control%do_kg) THEN
1341 94 : CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1342 94 : IF (tnadd_method == kg_tnadd_embed_ri) lribas = .TRUE.
1343 : END IF
1344 8420 : IF (lribas) THEN
1345 : ! Check if LRI_AUX basis is available, auto-generate if needed
1346 52 : CALL get_qs_env(qs_env, nkind=nkind)
1347 150 : DO ikind = 1, nkind
1348 98 : NULLIFY (lri_aux_basis)
1349 98 : qs_kind => qs_kind_set(ikind)
1350 98 : CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1351 150 : IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1352 : ! LRI_AUX basis set is not yet loaded
1353 : CALL cp_warn(__LOCATION__, "Automatic Generation of LRI_AUX basis. "// &
1354 36 : "This is experimental code.")
1355 : ! Generate a default basis
1356 36 : CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1357 36 : CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1358 : END IF
1359 : END DO
1360 : END IF
1361 :
1362 8430 : CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1363 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1364 8430 : l_val=do_rpa_ri_exx)
1365 8430 : IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1366 114 : CALL get_qs_env(qs_env, nkind=nkind)
1367 114 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1368 306 : DO ikind = 1, nkind
1369 192 : NULLIFY (ri_hfx_basis)
1370 192 : qs_kind => qs_kind_set(ikind)
1371 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1372 192 : basis_type="RI_HFX")
1373 8622 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1374 186 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1375 186 : IF (dft_control%do_admm) THEN
1376 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1377 62 : basis_type="AUX_FIT", basis_sort=sort_basis)
1378 : ELSE
1379 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1380 124 : basis_sort=sort_basis)
1381 : END IF
1382 186 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1383 : END IF
1384 : END DO
1385 : END IF
1386 :
1387 8430 : IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1388 : ! Check if RI_HXC basis is available, auto-generate if needed
1389 2 : CALL get_qs_env(qs_env, nkind=nkind)
1390 4 : DO ikind = 1, nkind
1391 2 : NULLIFY (ri_hfx_basis)
1392 2 : qs_kind => qs_kind_set(ikind)
1393 2 : CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1394 4 : IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1395 : ! Generate a default basis
1396 2 : CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1397 2 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1398 : END IF
1399 : END DO
1400 : END IF
1401 :
1402 : ! Harris method
1403 8430 : NULLIFY (harris_env)
1404 : CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1405 8430 : l_val=qs_env%harris_method)
1406 8430 : harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1407 8430 : CALL harris_env_create(qs_env, harris_env, harris_section)
1408 8430 : CALL set_qs_env(qs_env, harris_env=harris_env)
1409 : !
1410 8430 : IF (qs_env%harris_method) THEN
1411 8 : CALL get_qs_env(qs_env, nkind=nkind)
1412 : ! Check if RI_HXC basis is available, auto-generate if needed
1413 30 : DO ikind = 1, nkind
1414 22 : NULLIFY (tmp_basis_set)
1415 22 : qs_kind => qs_kind_set(ikind)
1416 22 : CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1417 30 : IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1418 : ! Generate a default basis
1419 22 : CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1420 22 : IF (qs_env%harris_env%density_source == hden_atomic) THEN
1421 22 : CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1422 22 : CALL deallocate_gto_basis_set(tmp_basis_set)
1423 : ELSE
1424 0 : rhoin_basis => tmp_basis_set
1425 : END IF
1426 22 : CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1427 : END IF
1428 : END DO
1429 : END IF
1430 :
1431 8430 : mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1432 8430 : CALL section_vals_get(mp2_section, explicit=mp2_present)
1433 8430 : IF (mp2_present) THEN
1434 :
1435 : ! basis should be sorted for imaginary time RPA/GW
1436 476 : CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1437 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1438 476 : l_val=do_wfc_im_time)
1439 :
1440 476 : IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1441 : CALL cp_warn(__LOCATION__, &
1442 10 : "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1443 : END IF
1444 :
1445 : ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1446 476 : CALL mp2_env_create(qs_env%mp2_env)
1447 476 : CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1448 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1449 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1450 476 : CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1451 476 : IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1452 1282 : DO ikind = 1, nkind
1453 844 : NULLIFY (ri_aux_basis_set)
1454 844 : qs_kind => qs_kind_set(ikind)
1455 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1456 844 : basis_type="RI_AUX")
1457 1320 : IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1458 : ! RI_AUX basis set is not yet loaded
1459 : ! Generate a default basis
1460 8 : CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1461 8 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1462 : ! Add a flag, which allows to check if the basis was generated
1463 : ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1464 8 : qs_env%mp2_env%ri_aux_auto_generated = .TRUE.
1465 : END IF
1466 : END DO
1467 : END IF
1468 :
1469 : END IF
1470 :
1471 8430 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1472 : ! Check if RI_XAS basis is given, auto-generate if not
1473 68 : CALL get_qs_env(qs_env, nkind=nkind)
1474 178 : DO ikind = 1, nkind
1475 110 : NULLIFY (ri_xas_basis)
1476 110 : qs_kind => qs_kind_set(ikind)
1477 110 : CALL get_qs_kind(qs_kind, basis_Set=ri_xas_basis, basis_type="RI_XAS")
1478 8540 : IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1479 : ! Generate a default basis
1480 106 : CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1481 106 : CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1482 : END IF
1483 : END DO
1484 : END IF
1485 :
1486 : ! Initialize the spherical harmonics and the orbital transformation matrices
1487 8430 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1488 :
1489 : ! CNEO nuclear basis contributes to GAPW rho0
1490 8430 : IF (cneo_potential_present) THEN
1491 8 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1492 8 : maxlgto = MAX(maxlgto, maxlgto_nuc)
1493 : END IF
1494 8430 : lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1495 8430 : IF (lmax_sphere < 0) THEN
1496 8294 : lmax_sphere = 2*maxlgto
1497 8294 : dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1498 : END IF
1499 8430 : IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1500 48 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1501 : !take maxlgto from lri basis if larger (usually)
1502 48 : maxlgto = MAX(maxlgto, maxlgto_lri)
1503 8382 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1504 2 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1505 2 : maxlgto = MAX(maxlgto, maxlgto_lri)
1506 : END IF
1507 8430 : IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1508 : !done as a precaution
1509 68 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1510 68 : maxlgto = MAX(maxlgto, maxlgto_lri)
1511 : END IF
1512 8430 : maxl = MAX(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1513 :
1514 8430 : CALL init_orbital_pointers(maxl)
1515 :
1516 8430 : CALL init_spherical_harmonics(maxl, 0)
1517 :
1518 : ! Initialise the qs_kind_set
1519 8430 : CALL init_qs_kind_set(qs_kind_set)
1520 :
1521 : ! Initialise GAPW soft basis and projectors
1522 8430 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1523 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1524 1288 : qs_control => dft_control%qs_control
1525 1288 : CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1526 : END IF
1527 :
1528 : ! Initialise CNEO nuclear soft basis
1529 8430 : IF (cneo_potential_present) THEN
1530 8 : CALL init_cneo_basis_set(qs_kind_set, qs_control)
1531 : END IF
1532 :
1533 : ! Initialize the pretabulation for the calculation of the
1534 : ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1535 8430 : CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1536 8430 : maxl = MAX(3*maxlgto + 1, 0)
1537 8430 : CALL init_md_ftable(maxl)
1538 :
1539 : ! Initialize the atomic interaction radii
1540 8430 : CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1541 : !
1542 8430 : IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1543 1134 : IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1544 : ! cutoff radius
1545 982 : CALL get_qs_env(qs_env, nkind=nkind)
1546 3138 : DO ikind = 1, nkind
1547 2156 : qs_kind => qs_kind_set(ikind)
1548 3138 : IF (qs_kind%xtb_parameter%defined) THEN
1549 2154 : CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1550 2154 : rcut = xtb_control%coulomb_sr_cut
1551 2154 : fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1552 2154 : fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1553 2154 : rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
1554 2154 : qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
1555 : ELSE
1556 2 : qs_kind%xtb_parameter%rcut = 0.0_dp
1557 : END IF
1558 : END DO
1559 : END IF
1560 : END IF
1561 :
1562 8430 : IF (.NOT. be_silent) THEN
1563 8424 : CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1564 8424 : CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1565 8424 : CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1566 8424 : CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1567 8424 : CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1568 8424 : CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1569 8424 : CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1570 8424 : CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1571 : END IF
1572 :
1573 : ! Distribute molecules and atoms using the new data structures
1574 : CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1575 : particle_set=particle_set, &
1576 : local_particles=local_particles, &
1577 : molecule_kind_set=molecule_kind_set, &
1578 : molecule_set=molecule_set, &
1579 : local_molecules=local_molecules, &
1580 8430 : force_env_section=qs_env%input)
1581 :
1582 : ! SCF parameters
1583 244470 : ALLOCATE (scf_control)
1584 : ! set (non)-self consistency
1585 8430 : IF (dft_control%qs_control%dftb) THEN
1586 292 : scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1587 : END IF
1588 8430 : IF (dft_control%qs_control%xtb) THEN
1589 1134 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1590 152 : scf_control%non_selfconsistent = .FALSE.
1591 : ELSE
1592 982 : scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1593 : END IF
1594 : END IF
1595 8430 : IF (qs_env%harris_method) THEN
1596 8 : scf_control%non_selfconsistent = .TRUE.
1597 : END IF
1598 8430 : CALL scf_c_create(scf_control)
1599 8430 : CALL scf_c_read_parameters(scf_control, dft_section)
1600 8430 : IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1601 8290 : SELECT CASE (dft_control%qs_control%method_id)
1602 : CASE (do_method_dftb)
1603 248 : IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
1604 2 : scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1605 : CASE (do_method_xtb)
1606 1098 : IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
1607 8062 : scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1608 : END SELECT
1609 : END IF
1610 :
1611 : ! Allocate the data structure for Quickstep energies
1612 8430 : CALL allocate_qs_energy(energy)
1613 :
1614 : ! Check for orthogonal basis
1615 8430 : has_unit_metric = .FALSE.
1616 8430 : IF (dft_control%qs_control%semi_empirical) THEN
1617 1000 : IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .TRUE.
1618 : END IF
1619 8430 : IF (dft_control%qs_control%dftb) THEN
1620 292 : IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .TRUE.
1621 : END IF
1622 8430 : CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1623 :
1624 : ! Activate the interpolation
1625 : CALL wfi_create(wf_history, &
1626 : interpolation_method_nr= &
1627 : dft_control%qs_control%wf_interpolation_method_nr, &
1628 : extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1629 8430 : has_unit_metric=has_unit_metric)
1630 :
1631 : ! Set the current Quickstep environment
1632 : CALL set_qs_env(qs_env=qs_env, &
1633 : scf_control=scf_control, &
1634 8430 : wf_history=wf_history)
1635 :
1636 : CALL qs_subsys_set(subsys, &
1637 : cell_ref=cell_ref, &
1638 : use_ref_cell=use_ref_cell, &
1639 : energy=energy, &
1640 8430 : force=force)
1641 :
1642 8430 : CALL get_qs_env(qs_env, ks_env=ks_env)
1643 8430 : CALL set_ks_env(ks_env, dft_control=dft_control)
1644 :
1645 : CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1646 8430 : local_particles=local_particles, cell=cell)
1647 :
1648 8430 : CALL distribution_1d_release(local_particles)
1649 8430 : CALL distribution_1d_release(local_molecules)
1650 8430 : CALL wfi_release(wf_history)
1651 :
1652 : CALL get_qs_env(qs_env=qs_env, &
1653 : atomic_kind_set=atomic_kind_set, &
1654 : dft_control=dft_control, &
1655 8430 : scf_control=scf_control)
1656 :
1657 : ! Decide what conditions need mo_derivs
1658 : ! right now, this only appears to be OT
1659 8430 : IF (dft_control%qs_control%do_ls_scf .OR. &
1660 : dft_control%qs_control%do_almo_scf) THEN
1661 454 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1662 : ELSE
1663 7976 : IF (scf_control%use_ot) THEN
1664 2240 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.TRUE.)
1665 : ELSE
1666 5736 : CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.FALSE.)
1667 : END IF
1668 : END IF
1669 :
1670 : ! XXXXXXX this is backwards XXXXXXXX
1671 8430 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1672 148 : IF (.NOT. scf_control%smear%do_smear) THEN
1673 : ! set tblite default smearing
1674 98 : scf_control%smear%do_smear = .TRUE.
1675 98 : scf_control%smear%method = smear_fermi_dirac
1676 98 : scf_control%smear%electronic_temperature = 300._dp/kelvin
1677 98 : scf_control%smear%eps_fermi_dirac = 1.E-6_dp
1678 : END IF
1679 : END IF
1680 8430 : dft_control%smear = scf_control%smear%do_smear
1681 :
1682 : ! Periodic efield needs equal occupation and orbital gradients
1683 8430 : IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1684 7004 : IF (dft_control%apply_period_efield) THEN
1685 30 : CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1686 30 : IF (.NOT. orb_gradient) THEN
1687 : CALL cp_abort(__LOCATION__, "Periodic Efield needs orbital gradient and direct optimization."// &
1688 0 : " Use the OT optimization method.")
1689 : END IF
1690 30 : IF (dft_control%smear) THEN
1691 : CALL cp_abort(__LOCATION__, "Periodic Efield needs equal occupation numbers."// &
1692 0 : " Smearing option is not possible.")
1693 : END IF
1694 : END IF
1695 : END IF
1696 :
1697 : ! Initialize the GAPW local densities and potentials
1698 8430 : IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1699 : dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1700 : ! Allocate and initialize the set of atomic densities
1701 1288 : NULLIFY (rho_atom_set)
1702 1288 : gapw_control => dft_control%qs_control%gapw_control
1703 1288 : CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1704 1288 : CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1705 1288 : IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1706 1110 : CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1707 : ! Allocate and initialize the compensation density rho0
1708 1110 : CALL init_rho0(local_rho_set, qs_env, gapw_control)
1709 : ! Allocate and Initialize the local coulomb term
1710 1110 : CALL init_coulomb_local(qs_env%hartree_local, natom)
1711 : END IF
1712 : ! NLCC
1713 1288 : CALL init_gapw_nlcc(qs_kind_set)
1714 : ! Accurate XC integration
1715 1288 : IF (gapw_control%accurate_xcint) THEN
1716 246 : CPASSERT(.NOT. ASSOCIATED(gapw_control%aw))
1717 246 : CALL get_qs_env(qs_env, nkind=nkind)
1718 738 : ALLOCATE (gapw_control%aw(nkind))
1719 246 : alpha = gapw_control%aweights
1720 700 : DO ikind = 1, nkind
1721 454 : qs_kind => qs_kind_set(ikind)
1722 454 : CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1723 700 : IF (paw_atom) THEN
1724 446 : gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1725 : ELSE
1726 8 : gapw_control%aw(ikind) = 0.0_dp
1727 : END IF
1728 : END DO
1729 : END IF
1730 7142 : ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1731 : ! allocate local ri environment
1732 : ! nothing to do here?
1733 7100 : ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1734 : ! allocate ri environment
1735 : ! nothing to do here?
1736 7098 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1737 1000 : NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1738 1000 : natom = SIZE(particle_set)
1739 1000 : se_section => section_vals_get_subs_vals(qs_section, "SE")
1740 1000 : se_control => dft_control%qs_control%se_control
1741 :
1742 : ! Make the cutoff radii choice a bit smarter
1743 1000 : CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1744 :
1745 1998 : SELECT CASE (dft_control%qs_control%method_id)
1746 : CASE DEFAULT
1747 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1748 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1749 : ! Neighbor lists have to be MAX(interaction range, orbital range)
1750 : ! set new kind radius
1751 1000 : CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1752 : END SELECT
1753 : ! Initialize to zero the max multipole to treat in the EWALD scheme..
1754 1000 : se_control%max_multipole = do_multipole_none
1755 : ! check for Ewald
1756 1000 : IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1757 512 : ALLOCATE (ewald_env)
1758 32 : CALL ewald_env_create(ewald_env, para_env)
1759 32 : poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1760 32 : CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1761 32 : ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1762 : print_section => section_vals_get_subs_vals(qs_env%input, &
1763 32 : "PRINT%GRID_INFORMATION")
1764 32 : CALL read_ewald_section(ewald_env, ewald_section)
1765 : ! Create ewald grids
1766 32 : ALLOCATE (ewald_pw)
1767 : CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1768 32 : print_section=print_section)
1769 : ! Initialize ewald grids
1770 32 : CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1771 : ! Setup the nonbond environment (real space part of Ewald)
1772 32 : CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1773 : ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1774 32 : IF (se_control%do_ewald) THEN
1775 30 : CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1776 : END IF
1777 : CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1778 32 : r_val=verlet_skin)
1779 32 : ALLOCATE (se_nonbond_env)
1780 : CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.TRUE., &
1781 : do_electrostatics=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1782 32 : ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.FALSE.)
1783 : ! Create and Setup NDDO multipole environment
1784 32 : CALL nddo_mpole_setup(se_nddo_mpole, natom)
1785 : CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1786 32 : se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1787 : ! Handle the residual integral part 1/R^3
1788 : CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1789 32 : dft_control%qs_control%method_id)
1790 : END IF
1791 : ! Taper function
1792 : CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1793 : se_control%taper_cou, se_control%range_cou, &
1794 : se_control%taper_exc, se_control%range_exc, &
1795 : se_control%taper_scr, se_control%range_scr, &
1796 1000 : se_control%taper_lrc, se_control%range_lrc)
1797 1000 : CALL set_qs_env(qs_env, se_taper=se_taper)
1798 : ! Store integral environment
1799 1000 : CALL semi_empirical_si_create(se_store_int_env, se_section)
1800 1000 : CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1801 : END IF
1802 :
1803 : ! Initialize possible dispersion parameters
1804 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1805 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1806 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1807 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1808 8430 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1809 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1810 30020 : ALLOCATE (dispersion_env)
1811 6004 : NULLIFY (xc_section)
1812 6004 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1813 6004 : CALL qs_dispersion_env_set(dispersion_env, xc_section)
1814 6004 : IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1815 178 : NULLIFY (pp_section)
1816 178 : pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1817 178 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1818 5826 : ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1819 50 : NULLIFY (nl_section)
1820 50 : nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1821 50 : CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1822 : END IF
1823 6004 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1824 2426 : ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1825 1460 : ALLOCATE (dispersion_env)
1826 : ! set general defaults
1827 : dispersion_env%doabc = .FALSE.
1828 : dispersion_env%c9cnst = .FALSE.
1829 : dispersion_env%lrc = .FALSE.
1830 : dispersion_env%srb = .FALSE.
1831 : dispersion_env%verbose = .FALSE.
1832 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1833 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1834 : dispersion_env%d3_exclude_pair)
1835 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1836 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1837 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1838 292 : IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1839 14 : dispersion_env%type = xc_vdw_fun_pairpot
1840 14 : dispersion_env%pp_type = vdw_pairpot_dftd3
1841 14 : dispersion_env%eps_cn = dftb_control%epscn
1842 14 : dispersion_env%s6 = dftb_control%sd3(1)
1843 14 : dispersion_env%sr6 = dftb_control%sd3(2)
1844 14 : dispersion_env%s8 = dftb_control%sd3(3)
1845 14 : dispersion_env%domol = .FALSE.
1846 14 : dispersion_env%kgc8 = 0._dp
1847 14 : dispersion_env%rc_disp = dftb_control%rcdisp
1848 14 : dispersion_env%exp_pre = 0._dp
1849 14 : dispersion_env%scaling = 0._dp
1850 14 : dispersion_env%nd3_exclude_pair = 0
1851 14 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1852 14 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1853 278 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1854 2 : dispersion_env%type = xc_vdw_fun_pairpot
1855 2 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1856 2 : dispersion_env%eps_cn = dftb_control%epscn
1857 2 : dispersion_env%s6 = dftb_control%sd3bj(1)
1858 2 : dispersion_env%a1 = dftb_control%sd3bj(2)
1859 2 : dispersion_env%s8 = dftb_control%sd3bj(3)
1860 2 : dispersion_env%a2 = dftb_control%sd3bj(4)
1861 2 : dispersion_env%domol = .FALSE.
1862 2 : dispersion_env%kgc8 = 0._dp
1863 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1864 2 : dispersion_env%exp_pre = 0._dp
1865 2 : dispersion_env%scaling = 0._dp
1866 2 : dispersion_env%nd3_exclude_pair = 0
1867 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1868 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1869 276 : ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1870 2 : dispersion_env%type = xc_vdw_fun_pairpot
1871 2 : dispersion_env%pp_type = vdw_pairpot_dftd2
1872 2 : dispersion_env%exp_pre = dftb_control%exp_pre
1873 2 : dispersion_env%scaling = dftb_control%scaling
1874 2 : dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1875 2 : dispersion_env%rc_disp = dftb_control%rcdisp
1876 2 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1877 : ELSE
1878 274 : dispersion_env%type = xc_vdw_fun_none
1879 : END IF
1880 292 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1881 2134 : ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1882 1134 : IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1883 4910 : ALLOCATE (dispersion_env)
1884 : ! set general defaults
1885 : dispersion_env%doabc = .FALSE.
1886 : dispersion_env%c9cnst = .FALSE.
1887 : dispersion_env%lrc = .FALSE.
1888 : dispersion_env%srb = .FALSE.
1889 : dispersion_env%verbose = .FALSE.
1890 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1891 : dispersion_env%r0ab, dispersion_env%rcov, &
1892 : dispersion_env%r2r4, dispersion_env%cn, &
1893 : dispersion_env%cnkind, dispersion_env%cnlist, &
1894 : dispersion_env%d3_exclude_pair)
1895 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1896 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1897 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1898 982 : dispersion_env%type = xc_vdw_fun_pairpot
1899 982 : dispersion_env%eps_cn = xtb_control%epscn
1900 982 : dispersion_env%s6 = xtb_control%s6
1901 982 : dispersion_env%s8 = xtb_control%s8
1902 982 : dispersion_env%a1 = xtb_control%a1
1903 982 : dispersion_env%a2 = xtb_control%a2
1904 982 : dispersion_env%domol = .FALSE.
1905 982 : dispersion_env%kgc8 = 0._dp
1906 982 : dispersion_env%rc_disp = xtb_control%rcdisp
1907 982 : dispersion_env%rc_d4 = xtb_control%rcdisp
1908 982 : dispersion_env%exp_pre = 0._dp
1909 982 : dispersion_env%scaling = 0._dp
1910 982 : dispersion_env%nd3_exclude_pair = 0
1911 982 : dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1912 : !
1913 1324 : SELECT CASE (xtb_control%vdw_type)
1914 : CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1915 342 : dispersion_env%pp_type = vdw_pairpot_dftd3bj
1916 342 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1917 342 : IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1918 : CASE (xtb_vdw_type_d4)
1919 640 : dispersion_env%pp_type = vdw_pairpot_dftd4
1920 640 : dispersion_env%ref_functional = "none"
1921 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1922 640 : dispersion_env, para_env=para_env)
1923 640 : dispersion_env%cnfun = 2
1924 : CASE DEFAULT
1925 982 : CPABORT("vdw type")
1926 : END SELECT
1927 982 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1928 : END IF
1929 1000 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
1930 5000 : ALLOCATE (dispersion_env)
1931 : ! set general defaults
1932 : dispersion_env%doabc = .FALSE.
1933 : dispersion_env%c9cnst = .FALSE.
1934 : dispersion_env%lrc = .FALSE.
1935 : dispersion_env%srb = .FALSE.
1936 : dispersion_env%verbose = .FALSE.
1937 : NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1938 : dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1939 : dispersion_env%d3_exclude_pair)
1940 : NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1941 : dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1942 : NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1943 1000 : IF (se_control%dispersion) THEN
1944 6 : dispersion_env%type = xc_vdw_fun_pairpot
1945 6 : dispersion_env%pp_type = vdw_pairpot_dftd3
1946 6 : dispersion_env%eps_cn = se_control%epscn
1947 6 : dispersion_env%s6 = se_control%sd3(1)
1948 6 : dispersion_env%sr6 = se_control%sd3(2)
1949 6 : dispersion_env%s8 = se_control%sd3(3)
1950 6 : dispersion_env%domol = .FALSE.
1951 6 : dispersion_env%kgc8 = 0._dp
1952 6 : dispersion_env%rc_disp = se_control%rcdisp
1953 6 : dispersion_env%exp_pre = 0._dp
1954 6 : dispersion_env%scaling = 0._dp
1955 6 : dispersion_env%nd3_exclude_pair = 0
1956 6 : dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1957 6 : CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1958 : ELSE
1959 994 : dispersion_env%type = xc_vdw_fun_none
1960 : END IF
1961 1000 : CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1962 : END IF
1963 :
1964 : ! Initialize possible geomertical counterpoise correction potential
1965 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1966 : dft_control%qs_control%method_id == do_method_gapw .OR. &
1967 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1968 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1969 8430 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
1970 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
1971 6004 : ALLOCATE (gcp_env)
1972 6004 : NULLIFY (xc_section)
1973 6004 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1974 6004 : CALL qs_gcp_env_set(gcp_env, xc_section)
1975 6004 : CALL qs_gcp_init(qs_env, gcp_env)
1976 6004 : CALL set_qs_env(qs_env, gcp_env=gcp_env)
1977 : END IF
1978 :
1979 : ! Allocate the MO data types
1980 8430 : CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1981 :
1982 : ! The total number of electrons
1983 8430 : nelectron = nelectron - dft_control%charge
1984 :
1985 8430 : IF (dft_control%multiplicity == 0) THEN
1986 7020 : IF (MODULO(nelectron, 2) == 0) THEN
1987 6535 : dft_control%multiplicity = 1
1988 : ELSE
1989 485 : dft_control%multiplicity = 2
1990 : END IF
1991 : END IF
1992 :
1993 8430 : multiplicity = dft_control%multiplicity
1994 :
1995 8430 : IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1996 0 : CPABORT("nspins should be 1 or 2 for the time being ...")
1997 : END IF
1998 :
1999 8430 : IF ((MODULO(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2000 12 : IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2001 0 : CPABORT("Use the LSD option for an odd number of electrons")
2002 : END IF
2003 : END IF
2004 :
2005 : ! The transition potential method to calculate XAS needs LSD
2006 8430 : IF (dft_control%do_xas_calculation) THEN
2007 42 : IF (dft_control%nspins == 1) THEN
2008 0 : CPABORT("Use the LSD option for XAS with transition potential")
2009 : END IF
2010 : END IF
2011 :
2012 : ! assigning the number of states per spin initial version, not yet very
2013 : ! general. Should work for an even number of electrons and a single
2014 : ! additional electron this set of options that requires full matrices,
2015 : ! however, makes things a bit ugly right now.... we try to make a
2016 : ! distinction between the number of electrons per spin and the number of
2017 : ! MOs per spin this should allow the use of fractional occupations later on
2018 8430 : IF (dft_control%qs_control%ofgpw) THEN
2019 :
2020 0 : IF (dft_control%nspins == 1) THEN
2021 0 : maxocc = nelectron
2022 0 : nelectron_spin(1) = nelectron
2023 0 : nelectron_spin(2) = 0
2024 0 : n_mo(1) = 1
2025 0 : n_mo(2) = 0
2026 : ELSE
2027 0 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
2028 0 : CPABORT("LSD: try to use a different multiplicity")
2029 : END IF
2030 0 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2031 0 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2032 0 : IF (nelectron_spin(1) < 0) THEN
2033 0 : CPABORT("LSD: too few electrons for this multiplicity")
2034 : END IF
2035 0 : maxocc = MAXVAL(nelectron_spin)
2036 0 : n_mo(1) = MIN(nelectron_spin(1), 1)
2037 0 : n_mo(2) = MIN(nelectron_spin(2), 1)
2038 : END IF
2039 :
2040 : ELSE
2041 :
2042 8430 : IF (dft_control%nspins == 1) THEN
2043 6679 : maxocc = 2.0_dp
2044 6679 : nelectron_spin(1) = nelectron
2045 6679 : nelectron_spin(2) = 0
2046 6679 : IF (MODULO(nelectron, 2) == 0) THEN
2047 6667 : n_mo(1) = nelectron/2
2048 : ELSE
2049 12 : n_mo(1) = INT(nelectron/2._dp) + 1
2050 : END IF
2051 6679 : n_mo(2) = 0
2052 : ELSE
2053 1751 : maxocc = 1.0_dp
2054 :
2055 : ! The simplist spin distribution is written here. Special cases will
2056 : ! need additional user input
2057 1751 : IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
2058 0 : CPABORT("LSD: try to use a different multiplicity")
2059 : END IF
2060 :
2061 1751 : nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2062 1751 : nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2063 :
2064 1751 : IF (nelectron_spin(2) < 0) THEN
2065 0 : CPABORT("LSD: too few electrons for this multiplicity")
2066 : END IF
2067 :
2068 1751 : n_mo(1) = nelectron_spin(1)
2069 1751 : n_mo(2) = nelectron_spin(2)
2070 :
2071 : END IF
2072 :
2073 : END IF
2074 :
2075 : ! Read the total_zeff_corr here [SGh]
2076 8430 : CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2077 : ! store it in qs_env
2078 8430 : qs_env%total_zeff_corr = total_zeff_corr
2079 :
2080 : ! Store the number of electrons once and for all
2081 : CALL qs_subsys_set(subsys, &
2082 : nelectron_total=nelectron, &
2083 8430 : nelectron_spin=nelectron_spin)
2084 :
2085 : ! Ensure that all orbitals requested for printout are added even
2086 : ! if the keyword ADDED_MOS was not specified or set properly
2087 8430 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2088 8430 : CPASSERT(ASSOCIATED(mo_index_range))
2089 8466 : IF (ALL(mo_index_range > 0)) THEN
2090 18 : IF (mo_index_range(1) > mo_index_range(2)) THEN
2091 : CALL cp_abort(__LOCATION__, &
2092 : "The upper orbital index ("// &
2093 : TRIM(ADJUSTL(cp_to_string(mo_index_range(2))))// &
2094 : ") of the MO_INDEX_RANGE should be equal or larger "// &
2095 : "than the lower orbital index ("// &
2096 : TRIM(ADJUSTL(cp_to_string(mo_index_range(1))))// &
2097 0 : ") for printout.")
2098 : END IF
2099 : ! Adapt ADDED_MOS automatically if needed for printout
2100 18 : IF (.NOT. scf_control%use_ot) THEN
2101 : scf_control%added_mos(1) = MIN(MAX(scf_control%added_mos(1), &
2102 : mo_index_range(2) - n_mo(1)), &
2103 12 : n_ao - n_mo(1))
2104 12 : IF (dft_control%nspins == 2) THEN
2105 : scf_control%added_mos(2) = MIN(MAX(scf_control%added_mos(2), &
2106 : mo_index_range(2) - n_mo(2)), &
2107 8 : n_ao - n_mo(2))
2108 : END IF
2109 : END IF
2110 8412 : ELSE IF (mo_index_range(2) < 0) THEN
2111 0 : IF (.NOT. scf_control%use_ot) THEN
2112 : ! Add all available orbitals
2113 0 : scf_control%added_mos(1) = n_ao - n_mo(1)
2114 0 : IF (dft_control%nspins == 2) THEN
2115 : ! Ensure the same number for the spin-down (beta) orbitals
2116 0 : scf_control%added_mos(2) = n_ao - n_mo(2)
2117 : END IF
2118 : END IF
2119 : END IF
2120 :
2121 8430 : nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2122 8430 : nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2123 8430 : nlumo_required = MAX(nlumo_dos, nlumo_molden)
2124 8430 : IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2125 8430 : IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2126 10 : IF (nlumo_required == -1) THEN
2127 4 : IF (scf_control%added_mos(1) /= -1 .OR. &
2128 : (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2129 : CALL cp_warn(__LOCATION__, &
2130 : "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2131 : "For diagonalization calculations, SCF%ADDED_MOS is "// &
2132 2 : "increased to provide the requested unoccupied orbitals.")
2133 : END IF
2134 4 : scf_control%added_mos(1) = -1
2135 4 : IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2136 : ELSE
2137 6 : IF (scf_control%added_mos(1) >= 0 .AND. &
2138 : nlumo_required > scf_control%added_mos(1)) THEN
2139 : CALL cp_warn(__LOCATION__, &
2140 : "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2141 : "For diagonalization calculations, SCF%ADDED_MOS is "// &
2142 6 : "increased to provide the requested unoccupied orbitals.")
2143 6 : scf_control%added_mos(1) = nlumo_required
2144 : END IF
2145 6 : IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2146 : nlumo_required > scf_control%added_mos(2)) THEN
2147 0 : scf_control%added_mos(2) = nlumo_required
2148 : END IF
2149 : END IF
2150 : END IF
2151 :
2152 8430 : IF (dft_control%nspins == 2) THEN
2153 : ! Check and set number of added (unoccupied) orbitals for beta spin
2154 1751 : IF (scf_control%added_mos(2) < 0) THEN
2155 140 : n_mo_add = n_ao - n_mo(2) ! use all available MOs
2156 1611 : ELSE IF (scf_control%added_mos(2) > 0) THEN
2157 : n_mo_add = scf_control%added_mos(2)
2158 : ELSE
2159 1447 : n_mo_add = scf_control%added_mos(1)
2160 : END IF
2161 1751 : IF (n_mo_add > n_ao - n_mo(2)) THEN
2162 20 : CPWARN("More ADDED_MOs requested for beta spin than available.")
2163 : END IF
2164 1751 : scf_control%added_mos(2) = MIN(n_mo_add, n_ao - n_mo(2))
2165 1751 : n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2166 : END IF
2167 :
2168 : ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2169 : ! reduction in the number of available unoccupied molecular orbitals.
2170 : ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2171 : ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2172 : ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2173 : ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2174 : ! due to the following assignment instruction above:
2175 : ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2176 8430 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2177 148 : scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2178 8282 : ELSE IF (scf_control%added_mos(1) < 0) THEN
2179 692 : scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2180 7590 : ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2181 : CALL cp_warn(__LOCATION__, &
2182 : "More added MOs requested than available. "// &
2183 : "The full set of unoccupied MOs will be used. "// &
2184 : "Use 'ADDED_MOS -1' to always use all available MOs "// &
2185 118 : "and to get rid of this warning.")
2186 : END IF
2187 8430 : scf_control%added_mos(1) = MIN(scf_control%added_mos(1), n_ao - n_mo(1))
2188 8430 : n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2189 :
2190 8430 : IF (dft_control%nspins == 2) THEN
2191 1751 : IF (n_mo(2) > n_mo(1)) &
2192 : CALL cp_warn(__LOCATION__, &
2193 : "More beta than alpha MOs requested. "// &
2194 0 : "The number of beta MOs will be reduced to the number alpha MOs.")
2195 1751 : n_mo(2) = MIN(n_mo(1), n_mo(2))
2196 1751 : CPASSERT(n_mo(1) >= nelectron_spin(1))
2197 1751 : CPASSERT(n_mo(2) >= nelectron_spin(2))
2198 : END IF
2199 :
2200 : ! kpoints
2201 8430 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2202 8430 : IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2203 : ! we need equal number of calculated states
2204 34 : IF (n_mo(2) /= n_mo(1)) &
2205 : CALL cp_warn(__LOCATION__, &
2206 : "Kpoints: Different number of MOs requested. "// &
2207 12 : "The number of beta MOs will be set to the number alpha MOs.")
2208 34 : n_mo(2) = n_mo(1)
2209 34 : CPASSERT(n_mo(1) >= nelectron_spin(1))
2210 34 : CPASSERT(n_mo(2) >= nelectron_spin(2))
2211 : END IF
2212 :
2213 : ! Compatibility checks for smearing
2214 8430 : IF (scf_control%smear%do_smear) THEN
2215 1074 : IF (dft_control%qs_control%xtb_control%do_tblite .AND. scf_control%use_ot) THEN
2216 0 : CPABORT("CP2K/tblite with OT does not support smearing.")
2217 : END IF
2218 1074 : IF (scf_control%added_mos(1) == 0) THEN
2219 0 : CPABORT("Extra MOs (ADDED_MOS) are required for smearing")
2220 : END IF
2221 : END IF
2222 :
2223 : ! Some options require that all MOs are computed ...
2224 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
2225 : "PRINT%MO/CARTESIAN"), &
2226 : cp_p_file) .OR. &
2227 : (scf_control%level_shift /= 0.0_dp) .OR. &
2228 8430 : (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2229 : (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2230 8594 : n_mo(:) = n_ao
2231 : END IF
2232 :
2233 : ! Compatibility checks for ROKS
2234 8430 : IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2235 44 : IF (scf_control%roks_scheme == general_roks) THEN
2236 0 : CPWARN("General ROKS scheme is not yet tested!")
2237 : END IF
2238 44 : IF (scf_control%smear%do_smear) THEN
2239 : CALL cp_abort(__LOCATION__, &
2240 : "The options ROKS and SMEAR are not compatible. "// &
2241 0 : "Try UKS instead of ROKS")
2242 : END IF
2243 : END IF
2244 8430 : IF (dft_control%low_spin_roks) THEN
2245 8 : SELECT CASE (dft_control%qs_control%method_id)
2246 : CASE DEFAULT
2247 : CASE (do_method_xtb, do_method_dftb)
2248 : CALL cp_abort(__LOCATION__, &
2249 0 : "xTB/DFTB methods are not compatible with low spin ROKS.")
2250 : CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2251 : do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2252 : CALL cp_abort(__LOCATION__, &
2253 8 : "SE methods are not compatible with low spin ROKS.")
2254 : END SELECT
2255 : END IF
2256 :
2257 : ! in principle the restricted calculation could be performed
2258 : ! using just one set of MOs and special casing most of the code
2259 : ! right now we'll just take care of what is effectively an additional constraint
2260 : ! at as few places as possible, just duplicating the beta orbitals
2261 8430 : IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2262 : ! it is really not yet tested till the end ! Joost
2263 23 : WRITE (output_unit, *) ""
2264 23 : WRITE (output_unit, *) " **************************************"
2265 23 : WRITE (output_unit, *) " restricted calculation cutting corners"
2266 23 : WRITE (output_unit, *) " experimental feature, check code "
2267 23 : WRITE (output_unit, *) " **************************************"
2268 : END IF
2269 :
2270 : ! no point in allocating these things here ?
2271 8430 : IF (dft_control%qs_control%do_ls_scf) THEN
2272 388 : NULLIFY (mos)
2273 : ELSE
2274 33897 : ALLOCATE (mos(dft_control%nspins))
2275 17813 : DO ispin = 1, dft_control%nspins
2276 : CALL allocate_mo_set(mo_set=mos(ispin), &
2277 : nao=n_ao, &
2278 : nmo=n_mo(ispin), &
2279 : nelectron=nelectron_spin(ispin), &
2280 : n_el_f=REAL(nelectron_spin(ispin), dp), &
2281 : maxocc=maxocc, &
2282 17813 : flexible_electron_count=dft_control%relax_multiplicity)
2283 : END DO
2284 : END IF
2285 :
2286 8430 : CALL set_qs_env(qs_env, mos=mos)
2287 :
2288 : ! allocate mos when switch_surf_dip is triggered [SGh]
2289 8430 : IF (dft_control%switch_surf_dip) THEN
2290 8 : ALLOCATE (mos_last_converged(dft_control%nspins))
2291 4 : DO ispin = 1, dft_control%nspins
2292 : CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2293 : nao=n_ao, &
2294 : nmo=n_mo(ispin), &
2295 : nelectron=nelectron_spin(ispin), &
2296 : n_el_f=REAL(nelectron_spin(ispin), dp), &
2297 : maxocc=maxocc, &
2298 4 : flexible_electron_count=dft_control%relax_multiplicity)
2299 : END DO
2300 2 : CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2301 : END IF
2302 :
2303 8430 : IF (.NOT. be_silent) THEN
2304 : ! Print the DFT control parameters
2305 8424 : CALL write_dft_control(dft_control, dft_section)
2306 :
2307 : ! Print the vdW control parameters
2308 : IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2309 : dft_control%qs_control%method_id == do_method_gapw .OR. &
2310 : dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2311 : dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2312 : dft_control%qs_control%method_id == do_method_rigpw .OR. &
2313 : dft_control%qs_control%method_id == do_method_dftb .OR. &
2314 : (dft_control%qs_control%method_id == do_method_xtb .AND. &
2315 8424 : (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2316 : dft_control%qs_control%method_id == do_method_ofgpw) THEN
2317 7272 : CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2318 7272 : CALL qs_write_dispersion(qs_env, dispersion_env)
2319 : END IF
2320 :
2321 : ! Print the Quickstep control parameters
2322 8424 : CALL write_qs_control(dft_control%qs_control, dft_section)
2323 :
2324 : ! Print the ADMM control parameters
2325 8424 : IF (dft_control%do_admm) THEN
2326 520 : CALL write_admm_control(dft_control%admm_control, dft_section)
2327 : END IF
2328 :
2329 : ! Print XES/XAS control parameters
2330 8424 : IF (dft_control%do_xas_calculation) THEN
2331 42 : CALL cite_reference(Iannuzzi2007)
2332 : !CALL write_xas_control(dft_control%xas_control,dft_section)
2333 : END IF
2334 :
2335 : ! Print the unnormalized basis set information (input data)
2336 8424 : CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2337 :
2338 : ! Print the atomic kind set
2339 8424 : CALL write_qs_kind_set(qs_kind_set, subsys_section)
2340 :
2341 : ! Print the molecule kind set
2342 8424 : CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2343 :
2344 : ! Print the total number of kinds, atoms, basis functions etc.
2345 8424 : CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2346 :
2347 : ! Print the atomic coordinates
2348 8424 : CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2349 :
2350 : ! Print the interatomic distances
2351 8424 : CALL write_particle_distances(particle_set, cell, subsys_section)
2352 :
2353 : ! Print the requested structure data
2354 8424 : CALL write_structure_data(particle_set, cell, subsys_section)
2355 :
2356 : ! Print symmetry information
2357 8424 : CALL write_symmetry(particle_set, cell, subsys_section)
2358 :
2359 : ! Print the SCF parameters
2360 8424 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2361 : (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2362 7970 : CALL scf_c_write_parameters(scf_control, dft_section)
2363 : END IF
2364 : END IF
2365 :
2366 : ! Sets up pw_env, qs_charges, mpools ...
2367 8430 : CALL qs_env_setup(qs_env)
2368 :
2369 : ! Allocate and initialise rho0 soft on the global grid
2370 8430 : IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2371 1110 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2372 1110 : CALL rho0_s_grid_create(pw_env, rho0_mpole)
2373 : END IF
2374 :
2375 8430 : IF (output_unit > 0) CALL m_flush(output_unit)
2376 8430 : CALL timestop(handle)
2377 :
2378 92730 : END SUBROUTINE qs_init_subsys
2379 :
2380 : ! **************************************************************************************************
2381 : !> \brief Write the total number of kinds, atoms, etc. to the logical unit
2382 : !> number lunit.
2383 : !> \param qs_kind_set ...
2384 : !> \param particle_set ...
2385 : !> \param force_env_section ...
2386 : !> \author Creation (06.10.2000)
2387 : ! **************************************************************************************************
2388 8424 : SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2389 :
2390 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2391 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2392 : TYPE(section_vals_type), POINTER :: force_env_section
2393 :
2394 : INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2395 : natom_q, ncgf, nkind, nkind_q, npgf, &
2396 : nset, nsgf, nshell, output_unit
2397 : TYPE(cp_logger_type), POINTER :: logger
2398 :
2399 8424 : NULLIFY (logger)
2400 8424 : logger => cp_get_default_logger()
2401 : output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2402 8424 : extension=".Log")
2403 :
2404 8424 : IF (output_unit > 0) THEN
2405 4231 : natom = SIZE(particle_set)
2406 4231 : nkind = SIZE(qs_kind_set)
2407 :
2408 : CALL get_qs_kind_set(qs_kind_set, &
2409 : maxlgto=maxlgto, &
2410 : ncgf=ncgf, &
2411 : npgf=npgf, &
2412 : nset=nset, &
2413 : nsgf=nsgf, &
2414 : nshell=nshell, &
2415 : maxlppl=maxlppl, &
2416 4231 : maxlppnl=maxlppnl)
2417 :
2418 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
2419 4231 : "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2420 :
2421 4231 : IF (nset + npgf + ncgf > 0) THEN
2422 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2423 4231 : "Total number of", &
2424 4231 : "- Atomic kinds: ", nkind, &
2425 4231 : "- Atoms: ", natom, &
2426 4231 : "- Shell sets: ", nset, &
2427 4231 : "- Shells: ", nshell, &
2428 4231 : "- Primitive Cartesian functions: ", npgf, &
2429 4231 : "- Cartesian basis functions: ", ncgf, &
2430 8462 : "- Spherical basis functions: ", nsgf
2431 0 : ELSE IF (nshell + nsgf > 0) THEN
2432 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2433 0 : "Total number of", &
2434 0 : "- Atomic kinds: ", nkind, &
2435 0 : "- Atoms: ", natom, &
2436 0 : "- Shells: ", nshell, &
2437 0 : "- Spherical basis functions: ", nsgf
2438 : ELSE
2439 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T71,I10))") &
2440 0 : "Total number of", &
2441 0 : "- Atomic kinds: ", nkind, &
2442 0 : "- Atoms: ", natom
2443 : END IF
2444 :
2445 4231 : IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2446 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2447 2139 : "Maximum angular momentum of the", &
2448 2139 : "- Orbital basis functions: ", maxlgto, &
2449 2139 : "- Local part of the GTH pseudopotential: ", maxlppl, &
2450 4278 : "- Non-local part of the GTH pseudopotential: ", maxlppnl
2451 2092 : ELSEIF (maxlppl > -1) THEN
2452 : WRITE (UNIT=output_unit, FMT="(/,T3,A,(T30,A,T75,I6))") &
2453 539 : "Maximum angular momentum of the", &
2454 539 : "- Orbital basis functions: ", maxlgto, &
2455 1078 : "- Local part of the GTH pseudopotential: ", maxlppl
2456 : ELSE
2457 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T75,I6)") &
2458 1553 : "Maximum angular momentum of the orbital basis functions: ", maxlgto
2459 : END IF
2460 :
2461 : ! LRI_AUX BASIS
2462 : CALL get_qs_kind_set(qs_kind_set, &
2463 : maxlgto=maxlgto, &
2464 : ncgf=ncgf, &
2465 : npgf=npgf, &
2466 : nset=nset, &
2467 : nsgf=nsgf, &
2468 : nshell=nshell, &
2469 4231 : basis_type="LRI_AUX")
2470 4231 : IF (nset + npgf + ncgf > 0) THEN
2471 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2472 175 : "LRI_AUX Basis: ", &
2473 175 : "Total number of", &
2474 175 : "- Shell sets: ", nset, &
2475 175 : "- Shells: ", nshell, &
2476 175 : "- Primitive Cartesian functions: ", npgf, &
2477 175 : "- Cartesian basis functions: ", ncgf, &
2478 350 : "- Spherical basis functions: ", nsgf
2479 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2480 175 : " Maximum angular momentum ", maxlgto
2481 : END IF
2482 :
2483 : ! RI_HXC BASIS
2484 : CALL get_qs_kind_set(qs_kind_set, &
2485 : maxlgto=maxlgto, &
2486 : ncgf=ncgf, &
2487 : npgf=npgf, &
2488 : nset=nset, &
2489 : nsgf=nsgf, &
2490 : nshell=nshell, &
2491 4231 : basis_type="RI_HXC")
2492 4231 : IF (nset + npgf + ncgf > 0) THEN
2493 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2494 147 : "RI_HXC Basis: ", &
2495 147 : "Total number of", &
2496 147 : "- Shell sets: ", nset, &
2497 147 : "- Shells: ", nshell, &
2498 147 : "- Primitive Cartesian functions: ", npgf, &
2499 147 : "- Cartesian basis functions: ", ncgf, &
2500 294 : "- Spherical basis functions: ", nsgf
2501 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2502 147 : " Maximum angular momentum ", maxlgto
2503 : END IF
2504 :
2505 : ! AUX_FIT BASIS
2506 : CALL get_qs_kind_set(qs_kind_set, &
2507 : maxlgto=maxlgto, &
2508 : ncgf=ncgf, &
2509 : npgf=npgf, &
2510 : nset=nset, &
2511 : nsgf=nsgf, &
2512 : nshell=nshell, &
2513 4231 : basis_type="AUX_FIT")
2514 4231 : IF (nset + npgf + ncgf > 0) THEN
2515 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2516 407 : "AUX_FIT ADMM-Basis: ", &
2517 407 : "Total number of", &
2518 407 : "- Shell sets: ", nset, &
2519 407 : "- Shells: ", nshell, &
2520 407 : "- Primitive Cartesian functions: ", npgf, &
2521 407 : "- Cartesian basis functions: ", ncgf, &
2522 814 : "- Spherical basis functions: ", nsgf
2523 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2524 407 : " Maximum angular momentum ", maxlgto
2525 : END IF
2526 :
2527 : ! NUCLEAR BASIS
2528 : CALL get_qs_kind_set(qs_kind_set, &
2529 : nkind_q=nkind_q, &
2530 : natom_q=natom_q, &
2531 : maxlgto=maxlgto, &
2532 : ncgf=ncgf, &
2533 : npgf=npgf, &
2534 : nset=nset, &
2535 : nsgf=nsgf, &
2536 : nshell=nshell, &
2537 4231 : basis_type="NUC")
2538 4231 : IF (nset + npgf + ncgf > 0) THEN
2539 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2540 150 : "Nuclear Basis: ", &
2541 150 : "Total number of", &
2542 150 : "- Quantum atomic kinds: ", nkind_q, &
2543 150 : "- Quantum atoms: ", natom_q, &
2544 150 : "- Shell sets: ", nset, &
2545 150 : "- Shells: ", nshell, &
2546 150 : "- Primitive Cartesian functions: ", npgf, &
2547 150 : "- Cartesian basis functions: ", ncgf, &
2548 300 : "- Spherical basis functions: ", nsgf
2549 : WRITE (UNIT=output_unit, FMT="(T30,A,T75,I6)") &
2550 150 : " Maximum angular momentum ", maxlgto
2551 : END IF
2552 :
2553 : END IF
2554 : CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2555 8424 : "PRINT%TOTAL_NUMBERS")
2556 :
2557 8424 : END SUBROUTINE write_total_numbers
2558 :
2559 : END MODULE qs_environment
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