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 : !> - mo_set_p_type added to qs_env (23.04.02,MK)
11 : !> - qs_force_type added to qs_env (05.06.02,MK)
12 : !> \author MK (23.01.2002)
13 : ! **************************************************************************************************
14 : MODULE qs_environment_types
15 : USE admm_types, ONLY: admm_env_release,&
16 : admm_type
17 : USE almo_scf_types, ONLY: almo_scf_env_release,&
18 : almo_scf_env_type
19 : USE atomic_kind_types, ONLY: atomic_kind_type
20 : USE atprop_types, ONLY: atprop_type
21 : USE cell_types, ONLY: cell_release,&
22 : cell_retain,&
23 : cell_type
24 : USE cp_blacs_env, ONLY: cp_blacs_env_type
25 : USE cp_control_types, ONLY: dft_control_type
26 : USE cp_dbcsr_api, ONLY: dbcsr_distribution_type,&
27 : dbcsr_p_type,&
28 : dbcsr_release_p
29 : USE cp_ddapc_types, ONLY: cp_ddapc_ewald_release,&
30 : cp_ddapc_ewald_type,&
31 : cp_ddapc_release,&
32 : cp_ddapc_type
33 : USE cp_fm_types, ONLY: cp_fm_release,&
34 : cp_fm_type
35 : USE cp_result_types, ONLY: cp_result_type
36 : USE cp_subsys_types, ONLY: cp_subsys_type
37 : USE distribution_1d_types, ONLY: distribution_1d_type
38 : USE distribution_2d_types, ONLY: distribution_2d_type
39 : USE dm_ls_scf_types, ONLY: ls_scf_env_type,&
40 : ls_scf_release
41 : USE ec_env_types, ONLY: ec_env_release,&
42 : energy_correction_type
43 : USE et_coupling_types, ONLY: et_coupling_release,&
44 : et_coupling_type
45 : USE ewald_environment_types, ONLY: ewald_env_release,&
46 : ewald_environment_type
47 : USE ewald_pw_types, ONLY: ewald_pw_release,&
48 : ewald_pw_type
49 : USE exstates_types, ONLY: excited_energy_type,&
50 : exstate_release
51 : USE fist_nonbond_env_types, ONLY: fist_nonbond_env_release,&
52 : fist_nonbond_env_type
53 : USE global_types, ONLY: global_environment_type
54 : USE hartree_local_types, ONLY: ecoul_1center_type,&
55 : get_hartree_local,&
56 : hartree_local_create,&
57 : hartree_local_release,&
58 : hartree_local_type,&
59 : set_hartree_local
60 : USE hfx_types, ONLY: hfx_release,&
61 : hfx_type
62 : USE input_constants, ONLY: energy_force_run,&
63 : energy_run
64 : USE input_section_types, ONLY: section_vals_release,&
65 : section_vals_retain,&
66 : section_vals_type
67 : USE kg_environment_types, ONLY: kg_env_release,&
68 : kg_environment_type
69 : USE kinds, ONLY: dp
70 : USE kpoint_types, ONLY: kpoint_type
71 : USE lri_environment_types, ONLY: lri_density_release,&
72 : lri_density_type,&
73 : lri_env_release,&
74 : lri_environment_type
75 : USE message_passing, ONLY: mp_para_env_type
76 : USE molecule_kind_types, ONLY: molecule_kind_type
77 : USE molecule_types, ONLY: molecule_type
78 : USE mp2_types, ONLY: mp2_env_release,&
79 : mp2_type
80 : USE mscfg_types, ONLY: molecular_scf_guess_env_destroy,&
81 : molecular_scf_guess_env_type
82 : USE particle_types, ONLY: particle_type
83 : USE post_scf_bandstructure_types, ONLY: bs_env_release,&
84 : post_scf_bandstructure_type
85 : USE pw_env_types, ONLY: pw_env_type
86 : USE pw_types, ONLY: pw_c1d_gs_type,&
87 : pw_r3d_rs_type
88 : USE qmmm_types_low, ONLY: qmmm_env_qm_type
89 : USE qs_active_space_types, ONLY: active_space_type,&
90 : release_active_space_type
91 : USE qs_charges_types, ONLY: qs_charges_release,&
92 : qs_charges_type
93 : USE qs_cneo_types, ONLY: rhoz_cneo_type
94 : USE qs_dftb_types, ONLY: qs_dftb_pairpot_release,&
95 : qs_dftb_pairpot_type
96 : USE qs_dispersion_types, ONLY: qs_dispersion_release,&
97 : qs_dispersion_type
98 : USE qs_energy_types, ONLY: qs_energy_type
99 : USE qs_force_types, ONLY: qs_force_type
100 : USE qs_gcp_types, ONLY: qs_gcp_release,&
101 : qs_gcp_type
102 : USE qs_harris_types, ONLY: harris_env_release,&
103 : harris_type
104 : USE qs_kind_types, ONLY: qs_kind_type
105 : USE qs_ks_qmmm_types, ONLY: qs_ks_qmmm_env_type,&
106 : qs_ks_qmmm_release
107 : USE qs_ks_types, ONLY: get_ks_env,&
108 : qs_ks_env_type,&
109 : qs_ks_part_release,&
110 : qs_ks_release,&
111 : set_ks_env
112 : USE qs_linres_types, ONLY: linres_control_release,&
113 : linres_control_type,&
114 : polar_env_release,&
115 : polar_env_type
116 : USE qs_local_rho_types, ONLY: get_local_rho,&
117 : local_rho_set_create,&
118 : local_rho_set_release,&
119 : local_rho_type,&
120 : rhoz_type,&
121 : set_local_rho
122 : USE qs_matrix_pools, ONLY: mpools_release,&
123 : mpools_retain,&
124 : qs_matrix_pools_type
125 : USE qs_mo_types, ONLY: deallocate_mo_set,&
126 : mo_set_type
127 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
128 : USE qs_oce_types, ONLY: deallocate_oce_set,&
129 : oce_matrix_type
130 : USE qs_period_efield_types, ONLY: efield_berry_release,&
131 : efield_berry_type
132 : USE qs_rho0_types, ONLY: rho0_atom_type,&
133 : rho0_mpole_type
134 : USE qs_rho_atom_types, ONLY: rho_atom_type
135 : USE qs_rho_types, ONLY: qs_rho_p_type,&
136 : qs_rho_release,&
137 : qs_rho_type
138 : USE qs_scf_types, ONLY: qs_scf_env_type,&
139 : scf_env_release
140 : USE qs_subsys_types, ONLY: qs_subsys_set,&
141 : qs_subsys_type
142 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
143 : wfi_release,&
144 : wfi_retain
145 : USE rel_control_types, ONLY: rel_c_release,&
146 : rel_control_type
147 : USE rt_propagation_types, ONLY: rt_prop_release,&
148 : rt_prop_type
149 : USE scf_control_types, ONLY: scf_c_release,&
150 : scf_control_type
151 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
152 : nddo_mpole_type
153 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
154 : semi_empirical_si_type
155 : USE semi_empirical_types, ONLY: se_taper_release,&
156 : se_taper_type
157 : USE task_list_types, ONLY: task_list_type
158 : USE tblite_types, ONLY: deallocate_tblite_type,&
159 : tblite_type
160 : USE transport_env_types, ONLY: transport_env_release,&
161 : transport_env_type
162 : USE virial_types, ONLY: virial_type
163 : USE wannier_states_types, ONLY: wannier_centres_type
164 : USE xas_env_types, ONLY: xas_env_release,&
165 : xas_environment_type
166 : #include "./base/base_uses.f90"
167 :
168 : IMPLICIT NONE
169 :
170 : PRIVATE
171 :
172 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
173 :
174 : ! *** Public data types ***
175 :
176 : PUBLIC :: qs_environment_type
177 :
178 : ! *** Public subroutines ***
179 :
180 : PUBLIC :: get_qs_env, &
181 : qs_env_create, &
182 : qs_env_release, &
183 : qs_env_part_release, &
184 : set_qs_env
185 :
186 : ! **************************************************************************************************
187 : !> \param local_rho_set contains the atomic, compensations and core densities
188 : !> and the local parts of the xc terms
189 : !> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
190 : !> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
191 : !> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
192 : !> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
193 : !> \param xas_env temporary information for xas calculation
194 : !> \param dftb_potential pair potentials for use with DFTB
195 : !> \param dispersion_env environment for use with QS dispersion
196 : !>
197 : !> compatibility get (things that you should get from the subsys):
198 : !> \param atomic_kind_set array with infos about the species (atomic_kinds)
199 : !> present in the system
200 : !> \param particle_set info on the atoms you simulate, pos,...
201 : !> \param local_particles which particles ar local to this processor
202 : !> new:
203 : !> \param local_molecules which molecules are local to this processor
204 : !> \param molecule_kind_set description of the molecule kinds
205 : !> \param molecule_set all the molecule description
206 : !> \param rtp all data needed for real time propagation
207 : !> \param x contains data used in Hartree-Fock-Exchange calculations
208 : !> \param task_list the list of tasks used in collocate and integrate
209 : !> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
210 : !> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
211 : !> \param molecular_scf_guess_env contains inforamation about and results of claculations
212 : !> on separate molecules
213 : !> \par History
214 : !> 11.2002 added doc and attribute description [fawzi]
215 : !> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
216 : !> 06.2018 polar_env added (MK)
217 : !> \author Matthias Krack & fawzi
218 : ! **************************************************************************************************
219 :
220 : TYPE qs_environment_type
221 : LOGICAL :: qmmm = .FALSE., qmmm_periodic = .FALSE.
222 : LOGICAL :: mimic = .FALSE.
223 : LOGICAL :: requires_mo_derivs = .FALSE.
224 : LOGICAL :: requires_matrix_vxc = .FALSE.
225 : LOGICAL :: has_unit_metric = .FALSE.
226 : LOGICAL :: run_rtp = .FALSE.
227 : LOGICAL :: linres_run = .FALSE.
228 : LOGICAL :: calc_image_preconditioner = .FALSE.
229 : LOGICAL :: do_transport = .FALSE.
230 : LOGICAL :: single_point_run = .FALSE.
231 : LOGICAL :: given_embed_pot = .FALSE.
232 : LOGICAL :: energy_correction = .FALSE.
233 : LOGICAL :: harris_method = .FALSE.
234 : LOGICAL :: do_rixs = .FALSE.
235 : REAL(KIND=dp) :: sim_time = -1.0_dp
236 : REAL(KIND=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
237 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: image_matrix => NULL()
238 : REAL(KIND=dp), DIMENSION(:), POINTER :: image_coeff => NULL()
239 : INTEGER, DIMENSION(:), POINTER :: ipiv => NULL()
240 : INTEGER :: sim_step = -1
241 : TYPE(ls_scf_env_type), POINTER :: ls_scf_env => NULL()
242 : TYPE(almo_scf_env_type), POINTER :: almo_scf_env => NULL()
243 : TYPE(transport_env_type), POINTER :: transport_env => NULL()
244 : TYPE(cell_type), POINTER :: super_cell => NULL()
245 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => NULL()
246 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => NULL()
247 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => NULL()
248 : TYPE(scf_control_type), POINTER :: scf_control => NULL()
249 : TYPE(rel_control_type), POINTER :: rel_control => NULL()
250 : ! ZMP adding variables
251 : TYPE(qs_rho_type), POINTER :: rho_external => NULL()
252 : TYPE(pw_r3d_rs_type), POINTER :: external_vxc => NULL()
253 : TYPE(pw_r3d_rs_type), POINTER :: mask => NULL()
254 : TYPE(qs_charges_type), POINTER :: qs_charges => NULL()
255 : TYPE(qs_ks_env_type), POINTER :: ks_env => NULL()
256 : TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => NULL()
257 : TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => NULL()
258 : TYPE(qs_wf_history_type), POINTER :: wf_history => NULL()
259 : TYPE(qs_scf_env_type), POINTER :: scf_env => NULL()
260 : TYPE(qs_matrix_pools_type), POINTER :: mpools => NULL()
261 : TYPE(oce_matrix_type), POINTER :: oce => NULL()
262 : TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
263 : TYPE(hartree_local_type), POINTER :: hartree_local => NULL()
264 : TYPE(section_vals_type), POINTER :: input => NULL()
265 : TYPE(linres_control_type), POINTER :: linres_control => NULL()
266 : TYPE(xas_environment_type), POINTER :: xas_env => NULL()
267 : TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => NULL()
268 : TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => NULL()
269 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: outer_scf_history => NULL()
270 : INTEGER :: outer_scf_ihistory = -1
271 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history => NULL(), &
272 : variable_history => NULL()
273 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => NULL()
274 : TYPE(et_coupling_type), POINTER :: et_coupling => NULL()
275 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => NULL()
276 : TYPE(admm_type), POINTER :: admm_env => NULL()
277 : TYPE(active_space_type), POINTER :: active_space => NULL()
278 : ! LRI
279 : TYPE(lri_environment_type), POINTER :: lri_env => NULL()
280 : TYPE(lri_density_type), POINTER :: lri_density => NULL()
281 : ! Harris model
282 : TYPE(harris_type), POINTER :: harris_env => NULL()
283 : ! Energy correction
284 : TYPE(energy_correction_type), POINTER :: ec_env => NULL()
285 : ! Excited States
286 : LOGICAL :: excited_state = .FALSE.
287 : TYPE(excited_energy_type), POINTER :: exstate_env => NULL()
288 : ! Empirical dispersion
289 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => NULL()
290 : ! Empirical geometrical BSSE correction
291 : TYPE(qs_gcp_type), POINTER :: gcp_env => NULL()
292 : ! Semi-empirical and DFTB types
293 : TYPE(ewald_environment_type), POINTER :: ewald_env => NULL()
294 : TYPE(ewald_pw_type), POINTER :: ewald_pw => NULL()
295 : ! Semi-empirical types
296 : TYPE(se_taper_type), POINTER :: se_taper => NULL()
297 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => NULL()
298 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => NULL()
299 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => NULL()
300 : TYPE(rt_prop_type), POINTER :: rtp => NULL()
301 : TYPE(efield_berry_type), POINTER :: efield => NULL()
302 : ! a history for the broyden ot
303 : REAL(KIND=dp) :: broyden_adaptive_sigma = -1.0_dp
304 : TYPE(mp2_type), POINTER :: mp2_env => NULL()
305 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env => NULL()
306 : TYPE(kg_environment_type), POINTER :: kg_env => NULL()
307 : TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: WannierCentres => NULL()
308 : TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => NULL()
309 : ! Subsystem densities
310 : TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => NULL()
311 : ! Embedding potential
312 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot => NULL()
313 : TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => NULL()
314 : ! Polarizability tensor
315 : TYPE(polar_env_type), POINTER :: polar_env => NULL()
316 : ! EEQ charges
317 : REAL(KIND=dp), DIMENSION(:), POINTER :: eeq => NULL()
318 : ! Resp charges
319 : REAL(KIND=dp), DIMENSION(:), POINTER :: rhs => NULL()
320 : REAL(KIND=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
321 : LOGICAL :: surface_dipole_switch_off = .FALSE.
322 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => NULL()
323 : ! tblite
324 : TYPE(tblite_type), POINTER :: tb_tblite => Null()
325 : END TYPE qs_environment_type
326 :
327 : CONTAINS
328 :
329 : ! **************************************************************************************************
330 : !> \brief Get the QUICKSTEP environment.
331 : !> \param qs_env ...
332 : !> \param atomic_kind_set ...
333 : !> \param qs_kind_set ...
334 : !> \param cell ...
335 : !> \param super_cell ...
336 : !> \param cell_ref ...
337 : !> \param use_ref_cell ...
338 : !> \param kpoints ...
339 : !> \param dft_control ...
340 : !> \param mos ...
341 : !> \param sab_orb ...
342 : !> \param sab_all ...
343 : !> \param qmmm ...
344 : !> \param qmmm_periodic ...
345 : !> \param mimic ...
346 : !> \param sac_ae ...
347 : !> \param sac_ppl ...
348 : !> \param sac_lri ...
349 : !> \param sap_ppnl ...
350 : !> \param sab_vdw ...
351 : !> \param sab_scp ...
352 : !> \param sap_oce ...
353 : !> \param sab_lrc ...
354 : !> \param sab_se ...
355 : !> \param sab_xtbe ...
356 : !> \param sab_tbe ...
357 : !> \param sab_core ...
358 : !> \param sab_xb ...
359 : !> \param sab_xtb_pp ...
360 : !> \param sab_xtb_nonbond ...
361 : !> \param sab_almo ...
362 : !> \param sab_kp ...
363 : !> \param sab_kp_nosym ...
364 : !> \param sab_cneo ...
365 : !> \param particle_set ...
366 : !> \param energy ...
367 : !> \param force ...
368 : !> \param matrix_h ...
369 : !> \param matrix_h_im ...
370 : !> \param matrix_ks ...
371 : !> \param matrix_ks_im ...
372 : !> \param matrix_vxc ...
373 : !> \param run_rtp ...
374 : !> \param rtp ...
375 : !> \param matrix_h_kp ...
376 : !> \param matrix_h_im_kp ...
377 : !> \param matrix_ks_kp ...
378 : !> \param matrix_ks_im_kp ...
379 : !> \param matrix_vxc_kp ...
380 : !> \param kinetic_kp ...
381 : !> \param matrix_s_kp ...
382 : !> \param matrix_w_kp ...
383 : !> \param matrix_s_RI_aux_kp ...
384 : !> \param matrix_s ...
385 : !> \param matrix_s_RI_aux ...
386 : !> \param matrix_w ...
387 : !> \param matrix_p_mp2 ...
388 : !> \param matrix_p_mp2_admm ...
389 : !> \param rho ...
390 : !> \param rho_xc ...
391 : !> \param pw_env ...
392 : !> \param ewald_env ...
393 : !> \param ewald_pw ...
394 : !> \param active_space ...
395 : !> \param mpools ...
396 : !> \param input ...
397 : !> \param para_env ...
398 : !> \param blacs_env ...
399 : !> \param scf_control ...
400 : !> \param rel_control ...
401 : !> \param kinetic ...
402 : !> \param qs_charges ...
403 : !> \param vppl ...
404 : !> \param xcint_weights ...
405 : !> \param rho_core ...
406 : !> \param rho_nlcc ...
407 : !> \param rho_nlcc_g ...
408 : !> \param ks_env ...
409 : !> \param ks_qmmm_env ...
410 : !> \param wf_history ...
411 : !> \param scf_env ...
412 : !> \param local_particles ...
413 : !> \param local_molecules ...
414 : !> \param distribution_2d ...
415 : !> \param dbcsr_dist ...
416 : !> \param molecule_kind_set ...
417 : !> \param molecule_set ...
418 : !> \param subsys ...
419 : !> \param cp_subsys ...
420 : !> \param oce ...
421 : !> \param local_rho_set ...
422 : !> \param rho_atom_set ...
423 : !> \param task_list ...
424 : !> \param task_list_soft ...
425 : !> \param rho0_atom_set ...
426 : !> \param rho0_mpole ...
427 : !> \param rhoz_set ...
428 : !> \param rhoz_cneo_set ...
429 : !> \param ecoul_1c ...
430 : !> \param rho0_s_rs ...
431 : !> \param rho0_s_gs ...
432 : !> \param rhoz_cneo_s_rs ...
433 : !> \param rhoz_cneo_s_gs ...
434 : !> \param do_kpoints ...
435 : !> \param has_unit_metric ...
436 : !> \param requires_mo_derivs ...
437 : !> \param mo_derivs ...
438 : !> \param mo_loc_history ...
439 : !> \param nkind ...
440 : !> \param natom ...
441 : !> \param nelectron_total ...
442 : !> \param nelectron_spin ...
443 : !> \param efield ...
444 : !> \param neighbor_list_id ...
445 : !> \param linres_control ...
446 : !> \param xas_env ...
447 : !> \param virial ...
448 : !> \param cp_ddapc_env ...
449 : !> \param cp_ddapc_ewald ...
450 : !> \param outer_scf_history ...
451 : !> \param outer_scf_ihistory ...
452 : !> \param x_data ...
453 : !> \param et_coupling ...
454 : !> \param dftb_potential ...
455 : !> \param results ...
456 : !> \param se_taper ...
457 : !> \param se_store_int_env ...
458 : !> \param se_nddo_mpole ...
459 : !> \param se_nonbond_env ...
460 : !> \param admm_env ...
461 : !> \param lri_env ...
462 : !> \param lri_density ...
463 : !> \param exstate_env ...
464 : !> \param ec_env ...
465 : !> \param harris_env ...
466 : !> \param dispersion_env ...
467 : !> \param gcp_env ...
468 : !> \param vee ...
469 : !> \param rho_external ...
470 : !> \param external_vxc ...
471 : !> \param mask ...
472 : !> \param mp2_env ...
473 : !> \param bs_env ...
474 : !> \param kg_env ...
475 : !> \param WannierCentres ...
476 : !> \param atprop ...
477 : !> \param ls_scf_env ...
478 : !> \param do_transport ...
479 : !> \param transport_env ...
480 : !> \param v_hartree_rspace ...
481 : !> \param s_mstruct_changed ...
482 : !> \param rho_changed ...
483 : !> \param potential_changed ...
484 : !> \param forces_up_to_date ...
485 : !> \param mscfg_env ...
486 : !> \param almo_scf_env ...
487 : !> \param gradient_history ...
488 : !> \param variable_history ...
489 : !> \param embed_pot ...
490 : !> \param spin_embed_pot ...
491 : !> \param polar_env ...
492 : !> \param mos_last_converged ... [SGh]
493 : !> \param eeq ...
494 : !> \param rhs ...
495 : !> \param do_rixs ...
496 : !> \param tb_tblite ...
497 : !> \date 23.01.2002
498 : !> \author MK
499 : !> \version 1.0
500 : ! **************************************************************************************************
501 10243111 : SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
502 : dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, &
503 : sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
504 : sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
505 : sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, &
506 : matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
507 : matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
508 : matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
509 : matrix_p_mp2, matrix_p_mp2_admm, rho, &
510 : rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
511 : mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
512 : vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, &
513 : ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
514 : local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
515 : molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
516 : task_list, task_list_soft, &
517 : rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, &
518 : rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, &
519 : do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
520 : mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
521 : neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
522 : outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
523 : se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
524 : lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
525 : rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
526 : WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
527 : s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
528 : gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
529 : eeq, rhs, do_rixs, tb_tblite)
530 :
531 : TYPE(qs_environment_type), INTENT(IN) :: qs_env
532 : TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
533 : POINTER :: atomic_kind_set
534 : TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
535 : POINTER :: qs_kind_set
536 : TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
537 : LOGICAL, OPTIONAL :: use_ref_cell
538 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
539 : TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
540 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
541 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
542 : OPTIONAL, POINTER :: sab_orb, sab_all
543 : LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
544 : TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
545 : sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
546 : sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo
547 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
548 : POINTER :: particle_set
549 : TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
550 : TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
551 : POINTER :: force
552 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
553 : POINTER :: matrix_h, matrix_h_im, matrix_ks, &
554 : matrix_ks_im, matrix_vxc
555 : LOGICAL, OPTIONAL :: run_rtp
556 : TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
557 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
558 : matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
559 : matrix_s_RI_aux_kp
560 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
561 : POINTER :: matrix_s, matrix_s_RI_aux, matrix_w, &
562 : matrix_p_mp2, matrix_p_mp2_admm
563 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
564 : TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
565 : TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
566 : TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
567 : TYPE(active_space_type), OPTIONAL, POINTER :: active_space
568 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
569 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
570 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
571 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
572 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
573 : TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
574 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
575 : POINTER :: kinetic
576 : TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
577 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl, xcint_weights
578 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
579 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
580 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
581 : TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
582 : TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
583 : TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
584 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
585 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
586 : TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
587 : TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
588 : TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
589 : POINTER :: molecule_kind_set
590 : TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
591 : POINTER :: molecule_set
592 : TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
593 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
594 : TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
595 : TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
596 : TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
597 : POINTER :: rho_atom_set
598 : TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
599 : TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
600 : POINTER :: rho0_atom_set
601 : TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
602 : TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
603 : TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
604 : POINTER :: rhoz_cneo_set
605 : TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
606 : POINTER :: ecoul_1c
607 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
608 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
609 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rhoz_cneo_s_rs
610 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rhoz_cneo_s_gs
611 : LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
612 : requires_mo_derivs
613 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
614 : POINTER :: mo_derivs
615 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
616 : INTEGER, OPTIONAL :: nkind, natom, nelectron_total
617 : INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
618 : TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
619 : INTEGER, OPTIONAL :: neighbor_list_id
620 : TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
621 : TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
622 : TYPE(virial_type), OPTIONAL, POINTER :: virial
623 : TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
624 : TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
625 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
626 : INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
627 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
628 : TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
629 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
630 : OPTIONAL, POINTER :: dftb_potential
631 : TYPE(cp_result_type), OPTIONAL, POINTER :: results
632 : TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
633 : TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
634 : TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
635 : TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
636 : TYPE(admm_type), OPTIONAL, POINTER :: admm_env
637 : TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
638 : TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
639 : TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
640 : TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
641 : TYPE(harris_type), OPTIONAL, POINTER :: harris_env
642 : TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
643 : TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
644 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
645 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
646 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
647 : TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
648 : TYPE(post_scf_bandstructure_type), OPTIONAL, &
649 : POINTER :: bs_env
650 : TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
651 : TYPE(wannier_centres_type), DIMENSION(:), &
652 : OPTIONAL, POINTER :: WannierCentres
653 : TYPE(atprop_type), OPTIONAL, POINTER :: atprop
654 : TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
655 : LOGICAL, OPTIONAL :: do_transport
656 : TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
657 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
658 : LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
659 : potential_changed, forces_up_to_date
660 : TYPE(molecular_scf_guess_env_type), OPTIONAL, &
661 : POINTER :: mscfg_env
662 : TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
663 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
664 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
665 : TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
666 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
667 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
668 : LOGICAL, OPTIONAL :: do_rixs
669 : TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
670 :
671 : TYPE(rho0_mpole_type), POINTER :: rho0_m
672 :
673 10243111 : NULLIFY (rho0_m)
674 10243111 : CPASSERT(ASSOCIATED(qs_env%ks_env))
675 :
676 10243111 : IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
677 10243111 : IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
678 10243111 : IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
679 10243111 : IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
680 10243111 : IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
681 10243111 : IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
682 10243111 : IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
683 10243111 : IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
684 10243111 : IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
685 10243111 : IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
686 10243111 : IF (PRESENT(mimic)) mimic = qs_env%mimic
687 10243111 : IF (PRESENT(mos)) mos => qs_env%mos
688 10243111 : IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
689 10243111 : IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
690 10243111 : IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
691 10243111 : IF (PRESENT(mpools)) mpools => qs_env%mpools
692 10243111 : IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
693 10243111 : IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
694 : ! ZMP pointing vectors
695 10243111 : IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
696 10243111 : IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
697 10243111 : IF (PRESENT(mask)) mask => qs_env%mask
698 10243111 : IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
699 10243111 : IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
700 10243111 : IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
701 10243111 : IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
702 10243111 : IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
703 10243111 : IF (PRESENT(oce)) oce => qs_env%oce
704 10243111 : IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
705 10243111 : IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
706 10243111 : IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
707 10243111 : IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
708 10243111 : IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
709 10243111 : IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
710 10243111 : IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
711 10243111 : IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
712 10243111 : IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
713 10243111 : IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
714 10243111 : IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
715 10243111 : IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
716 10243111 : IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
717 10243111 : IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
718 10243111 : IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
719 10243111 : IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
720 10243111 : IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
721 10243111 : IF (PRESENT(rtp)) rtp => qs_env%rtp
722 10243111 : IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
723 10243111 : IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
724 10243111 : IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
725 10243111 : IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
726 10243111 : IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
727 10243111 : IF (PRESENT(active_space)) active_space => qs_env%active_space
728 10243111 : IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
729 10243111 : IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
730 :
731 : ! Embedding potential
732 10243111 : IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
733 10243111 : IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
734 :
735 : ! Polarisability tensor
736 10243111 : IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
737 :
738 : ! EEQ charges
739 10243111 : IF (PRESENT(eeq)) eeq => qs_env%eeq
740 :
741 : ! Resp charges
742 10243111 : IF (PRESENT(rhs)) rhs => qs_env%rhs
743 :
744 10243111 : IF (PRESENT(local_rho_set)) &
745 19610 : local_rho_set => qs_env%local_rho_set
746 10243111 : IF (PRESENT(rho_atom_set)) &
747 153014 : CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
748 10243111 : IF (PRESENT(rho0_atom_set)) &
749 36542 : CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
750 10243111 : IF (PRESENT(rho0_mpole)) &
751 63466 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
752 10243111 : IF (PRESENT(rhoz_set)) &
753 14 : CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
754 10243111 : IF (PRESENT(rhoz_cneo_set)) &
755 76641 : CALL get_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
756 10243111 : IF (PRESENT(ecoul_1c)) &
757 18608 : CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
758 10243111 : IF (PRESENT(rho0_s_rs)) THEN
759 1488 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
760 1488 : IF (ASSOCIATED(rho0_m)) THEN
761 1488 : rho0_s_rs => rho0_m%rho0_s_rs
762 : END IF
763 : END IF
764 10243111 : IF (PRESENT(rho0_s_gs)) THEN
765 24652 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
766 24652 : IF (ASSOCIATED(rho0_m)) THEN
767 19106 : rho0_s_gs => rho0_m%rho0_s_gs
768 : END IF
769 : END IF
770 10243111 : IF (PRESENT(rhoz_cneo_s_rs)) THEN
771 1488 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
772 1488 : IF (ASSOCIATED(rho0_m)) THEN
773 1488 : rhoz_cneo_s_rs => rho0_m%rhoz_cneo_s_rs
774 : END IF
775 : END IF
776 10243111 : IF (PRESENT(rhoz_cneo_s_gs)) THEN
777 24652 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
778 24652 : IF (ASSOCIATED(rho0_m)) THEN
779 19106 : rhoz_cneo_s_gs => rho0_m%rhoz_cneo_s_gs
780 : END IF
781 : END IF
782 :
783 10243111 : IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
784 10243111 : IF (PRESENT(input)) input => qs_env%input
785 10243111 : IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
786 10243111 : IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
787 10243111 : IF (PRESENT(x_data)) x_data => qs_env%x_data
788 10243111 : IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
789 10243111 : IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
790 10243111 : IF (PRESENT(efield)) efield => qs_env%efield
791 10243111 : IF (PRESENT(WannierCentres)) WannierCentres => qs_env%WannierCentres
792 :
793 : CALL get_ks_env(qs_env%ks_env, &
794 : v_hartree_rspace=v_hartree_rspace, &
795 : s_mstruct_changed=s_mstruct_changed, &
796 : rho_changed=rho_changed, &
797 : potential_changed=potential_changed, &
798 : forces_up_to_date=forces_up_to_date, &
799 : matrix_h=matrix_h, &
800 : matrix_h_im=matrix_h_im, &
801 : matrix_ks=matrix_ks, &
802 : matrix_ks_im=matrix_ks_im, &
803 : matrix_vxc=matrix_vxc, &
804 : kinetic=kinetic, &
805 : matrix_s=matrix_s, &
806 : matrix_s_RI_aux=matrix_s_RI_aux, &
807 : matrix_ks_im_kp=matrix_ks_im_kp, &
808 : matrix_w=matrix_w, &
809 : matrix_p_mp2=matrix_p_mp2, &
810 : matrix_p_mp2_admm=matrix_p_mp2_admm, &
811 : matrix_h_kp=matrix_h_kp, &
812 : matrix_h_im_kp=matrix_h_im_kp, &
813 : matrix_ks_kp=matrix_ks_kp, &
814 : matrix_vxc_kp=matrix_vxc_kp, &
815 : kinetic_kp=kinetic_kp, &
816 : matrix_s_kp=matrix_s_kp, &
817 : matrix_w_kp=matrix_w_kp, &
818 : matrix_s_RI_aux_kp=matrix_s_RI_aux_kp, &
819 : rho=rho, &
820 : rho_xc=rho_xc, &
821 : xcint_weights=xcint_weights, &
822 : rho_core=rho_core, &
823 : rho_nlcc=rho_nlcc, &
824 : rho_nlcc_g=rho_nlcc_g, &
825 : vppl=vppl, &
826 : vee=vee, &
827 : neighbor_list_id=neighbor_list_id, &
828 : sab_orb=sab_orb, &
829 : sab_all=sab_all, &
830 : sab_scp=sab_scp, &
831 : sab_vdw=sab_vdw, &
832 : sac_ae=sac_ae, &
833 : sac_ppl=sac_ppl, &
834 : sac_lri=sac_lri, &
835 : sap_ppnl=sap_ppnl, &
836 : sap_oce=sap_oce, &
837 : sab_se=sab_se, &
838 : sab_lrc=sab_lrc, &
839 : sab_tbe=sab_tbe, &
840 : sab_xtbe=sab_xtbe, &
841 : sab_core=sab_core, &
842 : sab_xb=sab_xb, &
843 : sab_xtb_pp=sab_xtb_pp, &
844 : sab_xtb_nonbond=sab_xtb_nonbond, &
845 : sab_almo=sab_almo, &
846 : sab_kp=sab_kp, &
847 : sab_kp_nosym=sab_kp_nosym, &
848 : sab_cneo=sab_cneo, &
849 : task_list=task_list, &
850 : task_list_soft=task_list_soft, &
851 : kpoints=kpoints, &
852 : do_kpoints=do_kpoints, &
853 : local_molecules=local_molecules, &
854 : local_particles=local_particles, &
855 : atprop=atprop, &
856 : virial=virial, &
857 : results=results, &
858 : cell=cell, &
859 : cell_ref=cell_ref, &
860 : use_ref_cell=use_ref_cell, &
861 : energy=energy, &
862 : force=force, &
863 : qs_kind_set=qs_kind_set, &
864 : subsys=subsys, &
865 : cp_subsys=cp_subsys, &
866 : atomic_kind_set=atomic_kind_set, &
867 : particle_set=particle_set, &
868 : molecule_kind_set=molecule_kind_set, &
869 : molecule_set=molecule_set, &
870 : natom=natom, &
871 : nkind=nkind, &
872 : dft_control=dft_control, &
873 : dbcsr_dist=dbcsr_dist, &
874 : distribution_2d=distribution_2d, &
875 : pw_env=pw_env, &
876 : para_env=para_env, &
877 : blacs_env=blacs_env, &
878 : nelectron_total=nelectron_total, &
879 10243111 : nelectron_spin=nelectron_spin)
880 :
881 10243111 : IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
882 :
883 10243111 : END SUBROUTINE get_qs_env
884 :
885 : ! **************************************************************************************************
886 : !> \brief Initialise the QUICKSTEP environment.
887 : !> \param qs_env ...
888 : !> \param globenv ...
889 : !> \date 25.01.2002
890 : !> \author MK
891 : !> \version 1.0
892 : ! **************************************************************************************************
893 7670 : SUBROUTINE init_qs_env(qs_env, globenv)
894 :
895 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
896 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
897 :
898 7670 : NULLIFY (qs_env%ls_scf_env)
899 7670 : NULLIFY (qs_env%almo_scf_env)
900 7670 : NULLIFY (qs_env%transport_env)
901 7670 : NULLIFY (qs_env%image_matrix)
902 7670 : NULLIFY (qs_env%ipiv)
903 7670 : NULLIFY (qs_env%image_coeff)
904 7670 : NULLIFY (qs_env%super_cell)
905 7670 : NULLIFY (qs_env%mos)
906 7670 : NULLIFY (qs_env%mos_last_converged)
907 7670 : NULLIFY (qs_env%mpools)
908 7670 : NULLIFY (qs_env%ewald_env)
909 7670 : NULLIFY (qs_env%ewald_pw)
910 7670 : NULLIFY (qs_env%scf_control)
911 7670 : NULLIFY (qs_env%rel_control)
912 7670 : NULLIFY (qs_env%qs_charges)
913 : ! ZMP initializing arrays
914 7670 : NULLIFY (qs_env%rho_external)
915 7670 : NULLIFY (qs_env%external_vxc)
916 7670 : NULLIFY (qs_env%mask)
917 : ! Embedding potential
918 7670 : NULLIFY (qs_env%embed_pot)
919 7670 : NULLIFY (qs_env%spin_embed_pot)
920 :
921 : ! Polarisability tensor
922 7670 : NULLIFY (qs_env%polar_env)
923 :
924 7670 : NULLIFY (qs_env%ks_env)
925 7670 : NULLIFY (qs_env%ks_qmmm_env)
926 7670 : NULLIFY (qs_env%wf_history)
927 7670 : NULLIFY (qs_env%scf_env)
928 7670 : NULLIFY (qs_env%oce)
929 7670 : NULLIFY (qs_env%local_rho_set)
930 7670 : NULLIFY (qs_env%hartree_local)
931 7670 : NULLIFY (qs_env%input)
932 7670 : NULLIFY (qs_env%linres_control)
933 7670 : NULLIFY (qs_env%xas_env)
934 7670 : NULLIFY (qs_env%cp_ddapc_env)
935 7670 : NULLIFY (qs_env%cp_ddapc_ewald)
936 7670 : NULLIFY (qs_env%outer_scf_history)
937 7670 : NULLIFY (qs_env%gradient_history)
938 7670 : NULLIFY (qs_env%variable_history)
939 7670 : NULLIFY (qs_env%x_data)
940 7670 : NULLIFY (qs_env%et_coupling)
941 7670 : NULLIFY (qs_env%dftb_potential)
942 7670 : NULLIFY (qs_env%active_space)
943 :
944 7670 : NULLIFY (qs_env%se_taper)
945 7670 : NULLIFY (qs_env%se_store_int_env)
946 7670 : NULLIFY (qs_env%se_nddo_mpole)
947 7670 : NULLIFY (qs_env%se_nonbond_env)
948 7670 : NULLIFY (qs_env%admm_env)
949 7670 : NULLIFY (qs_env%efield)
950 7670 : NULLIFY (qs_env%lri_env)
951 7670 : NULLIFY (qs_env%harris_env)
952 7670 : NULLIFY (qs_env%ec_env)
953 7670 : NULLIFY (qs_env%exstate_env)
954 7670 : NULLIFY (qs_env%lri_density)
955 7670 : NULLIFY (qs_env%gcp_env)
956 7670 : NULLIFY (qs_env%rtp)
957 7670 : NULLIFY (qs_env%mp2_env)
958 7670 : NULLIFY (qs_env%bs_env)
959 7670 : NULLIFY (qs_env%kg_env)
960 7670 : NULLIFY (qs_env%WannierCentres)
961 :
962 7670 : qs_env%outer_scf_ihistory = 0
963 7670 : qs_env%broyden_adaptive_sigma = -1.0_dp
964 :
965 7670 : CALL local_rho_set_create(qs_env%local_rho_set)
966 7670 : CALL hartree_local_create(qs_env%hartree_local)
967 7670 : qs_env%run_rtp = .FALSE.
968 7670 : qs_env%linres_run = .FALSE.
969 7670 : qs_env%single_point_run = .FALSE.
970 7670 : qs_env%qmmm = .FALSE.
971 7670 : qs_env%qmmm_periodic = .FALSE.
972 7670 : qs_env%mimic = .FALSE.
973 7670 : qs_env%requires_mo_derivs = .FALSE.
974 7670 : qs_env%requires_matrix_vxc = .FALSE.
975 7670 : qs_env%has_unit_metric = .FALSE.
976 7670 : qs_env%calc_image_preconditioner = .TRUE.
977 7670 : qs_env%do_transport = .FALSE.
978 7670 : qs_env%given_embed_pot = .FALSE.
979 7670 : qs_env%do_rixs = .FALSE.
980 7670 : IF (PRESENT(globenv)) THEN
981 7664 : qs_env%target_time = globenv%cp2k_target_time
982 7664 : qs_env%start_time = globenv%cp2k_start_time
983 : qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
984 7664 : globenv%run_type_id == energy_force_run)
985 : ELSE
986 6 : qs_env%target_time = 0.0_dp
987 6 : qs_env%start_time = 0.0_dp
988 : END IF
989 :
990 7670 : qs_env%sim_time = 0._dp
991 7670 : qs_env%sim_step = 0
992 :
993 7670 : qs_env%total_zeff_corr = 0.0_dp
994 7670 : qs_env%surface_dipole_moment = 0.0_dp
995 7670 : qs_env%surface_dipole_switch_off = .FALSE.
996 :
997 : ! Zero all variables containing results
998 7670 : NULLIFY (qs_env%mo_derivs)
999 7670 : NULLIFY (qs_env%mo_loc_history)
1000 :
1001 7670 : IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
1002 :
1003 7670 : NULLIFY (qs_env%tb_tblite)
1004 :
1005 7670 : END SUBROUTINE init_qs_env
1006 :
1007 : ! **************************************************************************************************
1008 : !> \brief Set the QUICKSTEP environment.
1009 : !> \param qs_env ...
1010 : !> \param super_cell ...
1011 : !> \param mos ...
1012 : !> \param qmmm ...
1013 : !> \param qmmm_periodic ...
1014 : !> \param mimic ...
1015 : !> \param ewald_env ...
1016 : !> \param ewald_pw ...
1017 : !> \param mpools ...
1018 : !> \param rho_external ...
1019 : !> \param external_vxc ...
1020 : !> \param mask ...
1021 : !> \param scf_control ...
1022 : !> \param rel_control ...
1023 : !> \param qs_charges ...
1024 : !> \param ks_env ...
1025 : !> \param ks_qmmm_env ...
1026 : !> \param wf_history ...
1027 : !> \param scf_env ...
1028 : !> \param active_space ...
1029 : !> \param input ...
1030 : !> \param oce ...
1031 : !> \param rho_atom_set ...
1032 : !> \param rho0_atom_set ...
1033 : !> \param rho0_mpole ...
1034 : !> \param run_rtp ...
1035 : !> \param rtp ...
1036 : !> \param rhoz_set ...
1037 : !> \param rhoz_tot ...
1038 : !> \param ecoul_1c ...
1039 : !> \param has_unit_metric ...
1040 : !> \param requires_mo_derivs ...
1041 : !> \param mo_derivs ...
1042 : !> \param mo_loc_history ...
1043 : !> \param efield ...
1044 : !> \param rhoz_cneo_set ...
1045 : !> \param linres_control ...
1046 : !> \param xas_env ...
1047 : !> \param cp_ddapc_env ...
1048 : !> \param cp_ddapc_ewald ...
1049 : !> \param outer_scf_history ...
1050 : !> \param outer_scf_ihistory ...
1051 : !> \param x_data ...
1052 : !> \param et_coupling ...
1053 : !> \param dftb_potential ...
1054 : !> \param se_taper ...
1055 : !> \param se_store_int_env ...
1056 : !> \param se_nddo_mpole ...
1057 : !> \param se_nonbond_env ...
1058 : !> \param admm_env ...
1059 : !> \param ls_scf_env ...
1060 : !> \param do_transport ...
1061 : !> \param transport_env ...
1062 : !> \param lri_env ...
1063 : !> \param lri_density ...
1064 : !> \param exstate_env ...
1065 : !> \param ec_env ...
1066 : !> \param dispersion_env ...
1067 : !> \param harris_env ...
1068 : !> \param gcp_env ...
1069 : !> \param mp2_env ...
1070 : !> \param bs_env ...
1071 : !> \param kg_env ...
1072 : !> \param force ...
1073 : !> \param kpoints ...
1074 : !> \param WannierCentres ...
1075 : !> \param almo_scf_env ...
1076 : !> \param gradient_history ...
1077 : !> \param variable_history ...
1078 : !> \param embed_pot ...
1079 : !> \param spin_embed_pot ...
1080 : !> \param polar_env ...
1081 : !> \param mos_last_converged ... [SGh]
1082 : !> \param eeq ...
1083 : !> \param rhs ...
1084 : !> \param do_rixs ...
1085 : !> \param tb_tblite ...
1086 : !> \date 23.01.2002
1087 : !> \author MK
1088 : !> \version 1.0
1089 : ! **************************************************************************************************
1090 160140 : SUBROUTINE set_qs_env(qs_env, super_cell, &
1091 : mos, qmmm, qmmm_periodic, mimic, &
1092 : ewald_env, ewald_pw, mpools, &
1093 : rho_external, external_vxc, mask, &
1094 : scf_control, rel_control, qs_charges, ks_env, &
1095 : ks_qmmm_env, wf_history, scf_env, active_space, &
1096 : input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1097 : rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1098 : mo_loc_history, efield, rhoz_cneo_set, &
1099 : linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1100 : outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1101 : se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1102 : do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1103 : harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1104 : kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1105 : spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
1106 :
1107 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1108 : TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1109 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1110 : LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
1111 : TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1112 : TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1113 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1114 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1115 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1116 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1117 : TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1118 : TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1119 : TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1120 : TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1121 : TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1122 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1123 : TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1124 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
1125 : TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1126 : TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1127 : POINTER :: rho_atom_set
1128 : TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1129 : POINTER :: rho0_atom_set
1130 : TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1131 : LOGICAL, OPTIONAL :: run_rtp
1132 : TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1133 : TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1134 : REAL(dp), OPTIONAL :: rhoz_tot
1135 : TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1136 : POINTER :: ecoul_1c
1137 : LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1138 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1139 : POINTER :: mo_derivs
1140 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1141 : TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1142 : TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
1143 : POINTER :: rhoz_cneo_set
1144 : TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1145 : TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1146 : TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1147 : TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1148 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1149 : INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1150 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1151 : TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1152 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1153 : OPTIONAL, POINTER :: dftb_potential
1154 : TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1155 : TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1156 : TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1157 : TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1158 : TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1159 : TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1160 : LOGICAL, OPTIONAL :: do_transport
1161 : TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1162 : TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1163 : TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1164 : TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1165 : TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1166 : TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1167 : TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1168 : TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1169 : TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1170 : TYPE(post_scf_bandstructure_type), OPTIONAL, &
1171 : POINTER :: bs_env
1172 : TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1173 : TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1174 : POINTER :: force
1175 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1176 : TYPE(wannier_centres_type), DIMENSION(:), &
1177 : OPTIONAL, POINTER :: WannierCentres
1178 : TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1179 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1180 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1181 : TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1182 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1183 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1184 : LOGICAL, OPTIONAL :: do_rixs
1185 : TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1186 :
1187 : TYPE(qs_subsys_type), POINTER :: subsys
1188 :
1189 160140 : IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1190 160140 : IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1191 160140 : IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1192 160140 : IF (PRESENT(super_cell)) THEN
1193 46 : CALL cell_retain(super_cell)
1194 46 : CALL cell_release(qs_env%super_cell)
1195 46 : qs_env%super_cell => super_cell
1196 : END IF
1197 : !
1198 160140 : IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1199 160140 : IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1200 160140 : IF (PRESENT(mimic)) qs_env%mimic = mimic
1201 160140 : IF (PRESENT(mos)) qs_env%mos => mos
1202 160140 : IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1203 160140 : IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1204 160140 : IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1205 160140 : IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1206 160140 : IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1207 : ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1208 : ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1209 160140 : IF (PRESENT(oce)) qs_env%oce => oce
1210 160140 : IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1211 160140 : IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1212 160140 : IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1213 160140 : IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1214 160140 : IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1215 160140 : IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1216 160140 : IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1217 160140 : IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1218 160140 : IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1219 160140 : IF (PRESENT(rtp)) qs_env%rtp => rtp
1220 160140 : IF (PRESENT(efield)) qs_env%efield => efield
1221 160140 : IF (PRESENT(active_space)) qs_env%active_space => active_space
1222 160140 : IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
1223 :
1224 160140 : IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1225 328 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1226 0 : IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1227 0 : CALL ewald_env_release(qs_env%ewald_env)
1228 0 : DEALLOCATE (qs_env%ewald_env)
1229 : END IF
1230 : END IF
1231 328 : qs_env%ewald_env => ewald_env
1232 : END IF
1233 160140 : IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1234 328 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1235 0 : IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1236 0 : CALL ewald_pw_release(qs_env%ewald_pw)
1237 0 : DEALLOCATE (qs_env%ewald_pw)
1238 : END IF
1239 : END IF
1240 328 : qs_env%ewald_pw => ewald_pw
1241 : END IF
1242 160140 : IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1243 7670 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1244 0 : IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1245 0 : CALL scf_c_release(qs_env%scf_control)
1246 0 : DEALLOCATE (qs_env%scf_control)
1247 : END IF
1248 : END IF
1249 7670 : qs_env%scf_control => scf_control
1250 : END IF
1251 160140 : IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1252 7670 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1253 0 : IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1254 0 : CALL rel_c_release(qs_env%rel_control)
1255 0 : DEALLOCATE (qs_env%rel_control)
1256 : END IF
1257 : END IF
1258 7670 : qs_env%rel_control => rel_control
1259 : END IF
1260 160140 : IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1261 1798 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1262 634 : IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1263 634 : CALL linres_control_release(qs_env%linres_control)
1264 634 : DEALLOCATE (qs_env%linres_control)
1265 : END IF
1266 : END IF
1267 1798 : qs_env%linres_control => linres_control
1268 : END IF
1269 : ! ZMP associating variables
1270 160140 : IF (PRESENT(rho_external)) THEN
1271 0 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1272 0 : IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1273 0 : CALL qs_rho_release(qs_env%rho_external)
1274 0 : DEALLOCATE (qs_env%rho_external)
1275 : END IF
1276 : END IF
1277 0 : qs_env%rho_external => rho_external
1278 : END IF
1279 160140 : IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1280 160140 : IF (PRESENT(mask)) qs_env%mask => mask
1281 : ! Embedding potential
1282 160140 : IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1283 160140 : IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1284 :
1285 : ! Polarisability tensor
1286 160140 : IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1287 :
1288 160140 : IF (PRESENT(qs_charges)) THEN
1289 7670 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1290 0 : IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1291 0 : CALL qs_charges_release(qs_env%qs_charges)
1292 0 : DEALLOCATE (qs_env%qs_charges)
1293 : END IF
1294 : END IF
1295 7670 : qs_env%qs_charges => qs_charges
1296 : END IF
1297 160140 : IF (PRESENT(ks_qmmm_env)) THEN
1298 378 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1299 0 : IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1300 0 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1301 0 : DEALLOCATE (qs_env%ks_qmmm_env)
1302 : END IF
1303 : END IF
1304 378 : qs_env%ks_qmmm_env => ks_qmmm_env
1305 : END IF
1306 160140 : IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1307 7670 : IF (ASSOCIATED(qs_env%ks_env)) THEN
1308 0 : IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1309 0 : CALL qs_ks_release(qs_env%ks_env)
1310 0 : DEALLOCATE (qs_env%ks_env)
1311 : END IF
1312 : END IF
1313 7670 : qs_env%ks_env => ks_env
1314 : END IF
1315 160140 : IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1316 8042 : CALL wfi_retain(wf_history)
1317 8042 : CALL wfi_release(qs_env%wf_history)
1318 8042 : qs_env%wf_history => wf_history
1319 : END IF
1320 160140 : IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1321 6629 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1322 50 : IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1323 50 : CALL scf_env_release(qs_env%scf_env)
1324 50 : DEALLOCATE (qs_env%scf_env)
1325 : END IF
1326 : END IF
1327 6629 : qs_env%scf_env => scf_env
1328 : END IF
1329 160140 : IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1330 42 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1331 0 : IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1332 0 : CALL xas_env_release(qs_env%xas_env)
1333 0 : DEALLOCATE (qs_env%xas_env)
1334 : END IF
1335 : END IF
1336 42 : qs_env%xas_env => xas_env
1337 : END IF
1338 160140 : IF (PRESENT(mpools)) THEN
1339 0 : CALL mpools_retain(mpools)
1340 0 : CALL mpools_release(qs_env%mpools)
1341 0 : qs_env%mpools => mpools
1342 : END IF
1343 160140 : IF (PRESENT(rho_atom_set)) THEN
1344 1160 : CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1345 : END IF
1346 160140 : IF (PRESENT(rho0_atom_set)) THEN
1347 0 : CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1348 : END IF
1349 160140 : IF (PRESENT(rho0_mpole)) THEN
1350 0 : CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1351 : END IF
1352 160140 : IF (PRESENT(rhoz_set)) THEN
1353 0 : CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1354 : END IF
1355 160140 : IF (PRESENT(rhoz_cneo_set)) THEN
1356 0 : CALL set_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
1357 : END IF
1358 160140 : IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1359 160140 : IF (PRESENT(ecoul_1c)) THEN
1360 0 : CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1361 : END IF
1362 160140 : IF (PRESENT(input)) THEN
1363 7670 : CALL section_vals_retain(input)
1364 7670 : CALL section_vals_release(qs_env%input)
1365 7670 : qs_env%input => input
1366 : END IF
1367 160140 : IF (PRESENT(cp_ddapc_env)) THEN
1368 0 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1369 0 : IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1370 0 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1371 0 : DEALLOCATE (qs_env%cp_ddapc_env)
1372 : END IF
1373 : END IF
1374 0 : qs_env%cp_ddapc_env => cp_ddapc_env
1375 : END IF
1376 160140 : IF (PRESENT(cp_ddapc_ewald)) THEN
1377 0 : qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1378 : END IF
1379 160140 : IF (PRESENT(x_data)) qs_env%x_data => x_data
1380 160140 : IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1381 160140 : IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1382 160140 : IF (PRESENT(se_taper)) THEN
1383 1000 : CALL se_taper_release(qs_env%se_taper)
1384 1000 : qs_env%se_taper => se_taper
1385 : END IF
1386 160140 : IF (PRESENT(se_store_int_env)) THEN
1387 1000 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1388 1000 : qs_env%se_store_int_env => se_store_int_env
1389 : END IF
1390 160140 : IF (PRESENT(se_nddo_mpole)) THEN
1391 32 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1392 32 : qs_env%se_nddo_mpole => se_nddo_mpole
1393 : END IF
1394 160140 : IF (PRESENT(se_nonbond_env)) THEN
1395 32 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1396 0 : IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1397 0 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1398 0 : DEALLOCATE (qs_env%se_nonbond_env)
1399 : END IF
1400 : END IF
1401 32 : qs_env%se_nonbond_env => se_nonbond_env
1402 : END IF
1403 160140 : IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1404 160140 : IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1405 160140 : IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1406 160140 : IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1407 160140 : IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1408 160140 : IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1409 160140 : IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1410 160140 : IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1411 160140 : IF (PRESENT(WannierCentres)) qs_env%WannierCentres => WannierCentres
1412 160140 : IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1413 :
1414 : ! EEQ charges
1415 160140 : IF (PRESENT(eeq)) qs_env%eeq => eeq
1416 :
1417 : ! Resp charges
1418 160140 : IF (PRESENT(rhs)) qs_env%rhs => rhs
1419 :
1420 160140 : IF (PRESENT(force)) THEN
1421 2596 : CALL get_qs_env(qs_env, subsys=subsys)
1422 2596 : CALL qs_subsys_set(subsys, force=force)
1423 : END IF
1424 :
1425 160140 : IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1426 :
1427 160140 : END SUBROUTINE set_qs_env
1428 :
1429 : ! **************************************************************************************************
1430 : !> \brief allocates and intitializes a qs_env
1431 : !> \param qs_env the object to create
1432 : !> \param globenv ...
1433 : !> \par History
1434 : !> 12.2002 created [fawzi]
1435 : !> \author Fawzi Mohamed
1436 : ! **************************************************************************************************
1437 7670 : SUBROUTINE qs_env_create(qs_env, globenv)
1438 : TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1439 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1440 :
1441 7670 : CALL init_qs_env(qs_env, globenv=globenv)
1442 7670 : END SUBROUTINE qs_env_create
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1446 : !> \param qs_env the object to release
1447 : !> \par History
1448 : !> 12.2002 created [fawzi]
1449 : !> 06.2018 polar_env added (MK)
1450 : !> \author Fawzi Mohamed
1451 : ! **************************************************************************************************
1452 7670 : SUBROUTINE qs_env_release(qs_env)
1453 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1454 :
1455 : INTEGER :: i
1456 :
1457 7670 : CALL cell_release(qs_env%super_cell)
1458 7670 : IF (ASSOCIATED(qs_env%mos)) THEN
1459 16283 : DO i = 1, SIZE(qs_env%mos)
1460 16283 : CALL deallocate_mo_set(qs_env%mos(i))
1461 : END DO
1462 7332 : DEALLOCATE (qs_env%mos)
1463 : END IF
1464 7670 : IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1465 4 : DO i = 1, SIZE(qs_env%mos_last_converged)
1466 4 : CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1467 : END DO
1468 2 : DEALLOCATE (qs_env%mos_last_converged)
1469 : END IF
1470 :
1471 7670 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1472 4827 : DO I = 1, SIZE(qs_env%mo_derivs)
1473 4827 : CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
1474 : END DO
1475 2115 : DEALLOCATE (qs_env%mo_derivs)
1476 : END IF
1477 :
1478 7670 : CALL cp_fm_release(qs_env%mo_loc_history)
1479 :
1480 7670 : IF (ASSOCIATED(qs_env%rtp)) THEN
1481 198 : CALL rt_prop_release(qs_env%rtp)
1482 198 : DEALLOCATE (qs_env%rtp)
1483 : END IF
1484 7670 : IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1485 1397 : DEALLOCATE (qs_env%outer_scf_history)
1486 1397 : qs_env%outer_scf_ihistory = 0
1487 : END IF
1488 7670 : IF (ASSOCIATED(qs_env%gradient_history)) &
1489 1397 : DEALLOCATE (qs_env%gradient_history)
1490 7670 : IF (ASSOCIATED(qs_env%variable_history)) &
1491 1397 : DEALLOCATE (qs_env%variable_history)
1492 7670 : IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1493 7670 : IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1494 7661 : CALL local_rho_set_release(qs_env%local_rho_set)
1495 : END IF
1496 7670 : IF (ASSOCIATED(qs_env%hartree_local)) THEN
1497 7661 : CALL hartree_local_release(qs_env%hartree_local)
1498 : END IF
1499 7670 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1500 7661 : CALL scf_c_release(qs_env%scf_control)
1501 7661 : DEALLOCATE (qs_env%scf_control)
1502 : END IF
1503 7670 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1504 7661 : CALL rel_c_release(qs_env%rel_control)
1505 7661 : DEALLOCATE (qs_env%rel_control)
1506 : END IF
1507 :
1508 7670 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1509 1164 : CALL linres_control_release(qs_env%linres_control)
1510 1164 : DEALLOCATE (qs_env%linres_control)
1511 : END IF
1512 :
1513 7670 : IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1514 66 : CALL almo_scf_env_release(qs_env%almo_scf_env)
1515 : END IF
1516 :
1517 7670 : IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1518 336 : CALL ls_scf_release(qs_env%ls_scf_env)
1519 : END IF
1520 7670 : IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1521 7661 : CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1522 7661 : DEALLOCATE (qs_env%molecular_scf_guess_env)
1523 : END IF
1524 :
1525 7670 : IF (ASSOCIATED(qs_env%transport_env)) THEN
1526 0 : CALL transport_env_release(qs_env%transport_env)
1527 : END IF
1528 :
1529 : !Only if do_xas_calculation
1530 7670 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1531 0 : CALL xas_env_release(qs_env%xas_env)
1532 0 : DEALLOCATE (qs_env%xas_env)
1533 : END IF
1534 7670 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1535 328 : CALL ewald_env_release(qs_env%ewald_env)
1536 328 : DEALLOCATE (qs_env%ewald_env)
1537 : END IF
1538 7670 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1539 328 : CALL ewald_pw_release(qs_env%ewald_pw)
1540 328 : DEALLOCATE (qs_env%ewald_pw)
1541 : END IF
1542 7670 : IF (ASSOCIATED(qs_env%image_matrix)) THEN
1543 10 : DEALLOCATE (qs_env%image_matrix)
1544 : END IF
1545 7670 : IF (ASSOCIATED(qs_env%ipiv)) THEN
1546 8 : DEALLOCATE (qs_env%ipiv)
1547 : END IF
1548 7670 : IF (ASSOCIATED(qs_env%image_coeff)) THEN
1549 10 : DEALLOCATE (qs_env%image_coeff)
1550 : END IF
1551 : ! ZMP
1552 7670 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1553 0 : CALL qs_rho_release(qs_env%rho_external)
1554 0 : DEALLOCATE (qs_env%rho_external)
1555 : END IF
1556 7670 : IF (ASSOCIATED(qs_env%external_vxc)) THEN
1557 0 : CALL qs_env%external_vxc%release()
1558 0 : DEALLOCATE (qs_env%external_vxc)
1559 : END IF
1560 7670 : IF (ASSOCIATED(qs_env%mask)) THEN
1561 0 : CALL qs_env%mask%release()
1562 0 : DEALLOCATE (qs_env%mask)
1563 : END IF
1564 7670 : IF (ASSOCIATED(qs_env%active_space)) THEN
1565 66 : CALL release_active_space_type(qs_env%active_space)
1566 : END IF
1567 : ! Embedding potentials if provided as input
1568 7670 : IF (qs_env%given_embed_pot) THEN
1569 2 : CALL qs_env%embed_pot%release()
1570 2 : DEALLOCATE (qs_env%embed_pot)
1571 2 : IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1572 2 : CALL qs_env%spin_embed_pot%release()
1573 2 : DEALLOCATE (qs_env%spin_embed_pot)
1574 : END IF
1575 : END IF
1576 :
1577 : ! Polarisability tensor
1578 7670 : CALL polar_env_release(qs_env%polar_env)
1579 :
1580 7670 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1581 7661 : CALL qs_charges_release(qs_env%qs_charges)
1582 7661 : DEALLOCATE (qs_env%qs_charges)
1583 : END IF
1584 7670 : IF (ASSOCIATED(qs_env%ks_env)) THEN
1585 7670 : CALL qs_ks_release(qs_env%ks_env)
1586 7670 : DEALLOCATE (qs_env%ks_env)
1587 : END IF
1588 7670 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1589 378 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1590 378 : DEALLOCATE (qs_env%ks_qmmm_env)
1591 : END IF
1592 7670 : CALL wfi_release(qs_env%wf_history)
1593 7670 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1594 6579 : CALL scf_env_release(qs_env%scf_env)
1595 6579 : DEALLOCATE (qs_env%scf_env)
1596 : END IF
1597 7670 : CALL mpools_release(qs_env%mpools)
1598 7670 : CALL section_vals_release(qs_env%input)
1599 7670 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1600 120 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1601 120 : DEALLOCATE (qs_env%cp_ddapc_env)
1602 : END IF
1603 7670 : CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1604 7670 : CALL efield_berry_release(qs_env%efield)
1605 7670 : IF (ASSOCIATED(qs_env%x_data)) THEN
1606 1258 : CALL hfx_release(qs_env%x_data)
1607 : END IF
1608 7670 : IF (ASSOCIATED(qs_env%et_coupling)) THEN
1609 10 : CALL et_coupling_release(qs_env%et_coupling)
1610 : END IF
1611 7670 : IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1612 222 : CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1613 : END IF
1614 7670 : IF (ASSOCIATED(qs_env%se_taper)) THEN
1615 1000 : CALL se_taper_release(qs_env%se_taper)
1616 : END IF
1617 7670 : IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1618 1000 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1619 : END IF
1620 7670 : IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1621 32 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1622 : END IF
1623 7670 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1624 32 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1625 32 : DEALLOCATE (qs_env%se_nonbond_env)
1626 : END IF
1627 7670 : IF (ASSOCIATED(qs_env%admm_env)) THEN
1628 500 : CALL admm_env_release(qs_env%admm_env)
1629 : END IF
1630 7670 : IF (ASSOCIATED(qs_env%lri_env)) THEN
1631 48 : CALL lri_env_release(qs_env%lri_env)
1632 48 : DEALLOCATE (qs_env%lri_env)
1633 : END IF
1634 7670 : IF (ASSOCIATED(qs_env%lri_density)) THEN
1635 48 : CALL lri_density_release(qs_env%lri_density)
1636 48 : DEALLOCATE (qs_env%lri_density)
1637 : END IF
1638 7670 : IF (ASSOCIATED(qs_env%harris_env)) THEN
1639 7661 : CALL harris_env_release(qs_env%harris_env)
1640 : END IF
1641 7670 : IF (ASSOCIATED(qs_env%ec_env)) THEN
1642 7661 : CALL ec_env_release(qs_env%ec_env)
1643 : END IF
1644 7670 : IF (ASSOCIATED(qs_env%exstate_env)) THEN
1645 7661 : CALL exstate_release(qs_env%exstate_env)
1646 : END IF
1647 7670 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
1648 470 : CALL mp2_env_release(qs_env%mp2_env)
1649 6110 : DEALLOCATE (qs_env%mp2_env)
1650 : NULLIFY (qs_env%mp2_env)
1651 : END IF
1652 7670 : IF (ASSOCIATED(qs_env%bs_env)) THEN
1653 28 : CALL bs_env_release(qs_env%bs_env)
1654 : END IF
1655 7670 : IF (ASSOCIATED(qs_env%kg_env)) THEN
1656 66 : CALL kg_env_release(qs_env%kg_env)
1657 : END IF
1658 :
1659 : ! dispersion
1660 7670 : CALL qs_dispersion_release(qs_env%dispersion_env)
1661 : ! gCP
1662 7670 : IF (ASSOCIATED(qs_env%gcp_env)) THEN
1663 5447 : CALL qs_gcp_release(qs_env%gcp_env)
1664 : END IF
1665 :
1666 7670 : IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1667 12 : DO i = 1, SIZE(qs_env%WannierCentres)
1668 6 : DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1669 12 : DEALLOCATE (qs_env%WannierCentres(i)%centres)
1670 : END DO
1671 6 : DEALLOCATE (qs_env%WannierCentres)
1672 : END IF
1673 : ! EEQ charges
1674 7670 : IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1675 : ! Resp charges
1676 7670 : IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1677 :
1678 : ! tblite
1679 7670 : IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1680 48 : CALL deallocate_tblite_type(qs_env%tb_tblite)
1681 : END IF
1682 :
1683 7670 : END SUBROUTINE qs_env_release
1684 :
1685 : ! **************************************************************************************************
1686 : !> \brief releases part of the given qs_env in order to save memory
1687 : !> \param qs_env the object to release
1688 : !> \par History
1689 : !> 04.2022 created [JGH]
1690 : ! **************************************************************************************************
1691 9 : SUBROUTINE qs_env_part_release(qs_env)
1692 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1693 :
1694 : INTEGER :: i
1695 :
1696 9 : IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1697 0 : DO i = 1, SIZE(qs_env%mos_last_converged)
1698 0 : CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1699 : END DO
1700 0 : DEALLOCATE (qs_env%mos_last_converged)
1701 : END IF
1702 :
1703 9 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1704 0 : DO I = 1, SIZE(qs_env%mo_derivs)
1705 0 : CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
1706 : END DO
1707 0 : DEALLOCATE (qs_env%mo_derivs)
1708 : END IF
1709 :
1710 9 : CALL cp_fm_release(qs_env%mo_loc_history)
1711 :
1712 9 : IF (ASSOCIATED(qs_env%rtp)) THEN
1713 0 : CALL rt_prop_release(qs_env%rtp)
1714 0 : DEALLOCATE (qs_env%rtp)
1715 : END IF
1716 9 : IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1717 0 : DEALLOCATE (qs_env%outer_scf_history)
1718 0 : qs_env%outer_scf_ihistory = 0
1719 : END IF
1720 9 : IF (ASSOCIATED(qs_env%gradient_history)) &
1721 0 : DEALLOCATE (qs_env%gradient_history)
1722 9 : IF (ASSOCIATED(qs_env%variable_history)) &
1723 0 : DEALLOCATE (qs_env%variable_history)
1724 9 : IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1725 9 : IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1726 9 : CALL local_rho_set_release(qs_env%local_rho_set)
1727 : END IF
1728 9 : IF (ASSOCIATED(qs_env%hartree_local)) THEN
1729 9 : CALL hartree_local_release(qs_env%hartree_local)
1730 : END IF
1731 9 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1732 9 : CALL scf_c_release(qs_env%scf_control)
1733 9 : DEALLOCATE (qs_env%scf_control)
1734 : END IF
1735 9 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1736 9 : CALL rel_c_release(qs_env%rel_control)
1737 9 : DEALLOCATE (qs_env%rel_control)
1738 : END IF
1739 :
1740 9 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1741 0 : CALL linres_control_release(qs_env%linres_control)
1742 0 : DEALLOCATE (qs_env%linres_control)
1743 : END IF
1744 :
1745 9 : IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1746 0 : CALL almo_scf_env_release(qs_env%almo_scf_env)
1747 : END IF
1748 :
1749 9 : IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1750 0 : CALL ls_scf_release(qs_env%ls_scf_env)
1751 : END IF
1752 9 : IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1753 9 : CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1754 9 : DEALLOCATE (qs_env%molecular_scf_guess_env)
1755 : END IF
1756 :
1757 9 : IF (ASSOCIATED(qs_env%transport_env)) THEN
1758 0 : CALL transport_env_release(qs_env%transport_env)
1759 : END IF
1760 :
1761 : !Only if do_xas_calculation
1762 9 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1763 0 : CALL xas_env_release(qs_env%xas_env)
1764 0 : DEALLOCATE (qs_env%xas_env)
1765 : END IF
1766 9 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1767 0 : CALL ewald_env_release(qs_env%ewald_env)
1768 0 : DEALLOCATE (qs_env%ewald_env)
1769 : END IF
1770 9 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1771 0 : CALL ewald_pw_release(qs_env%ewald_pw)
1772 0 : DEALLOCATE (qs_env%ewald_pw)
1773 : END IF
1774 9 : IF (ASSOCIATED(qs_env%image_matrix)) THEN
1775 0 : DEALLOCATE (qs_env%image_matrix)
1776 : END IF
1777 9 : IF (ASSOCIATED(qs_env%ipiv)) THEN
1778 0 : DEALLOCATE (qs_env%ipiv)
1779 : END IF
1780 9 : IF (ASSOCIATED(qs_env%image_coeff)) THEN
1781 0 : DEALLOCATE (qs_env%image_coeff)
1782 : END IF
1783 : ! ZMP
1784 9 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1785 0 : CALL qs_rho_release(qs_env%rho_external)
1786 0 : DEALLOCATE (qs_env%rho_external)
1787 : END IF
1788 9 : IF (ASSOCIATED(qs_env%external_vxc)) THEN
1789 0 : CALL qs_env%external_vxc%release()
1790 0 : DEALLOCATE (qs_env%external_vxc)
1791 : END IF
1792 9 : IF (ASSOCIATED(qs_env%mask)) THEN
1793 0 : CALL qs_env%mask%release()
1794 0 : DEALLOCATE (qs_env%mask)
1795 : END IF
1796 9 : IF (ASSOCIATED(qs_env%active_space)) THEN
1797 0 : CALL release_active_space_type(qs_env%active_space)
1798 : END IF
1799 : ! Embedding potentials if provided as input
1800 9 : IF (qs_env%given_embed_pot) THEN
1801 0 : CALL qs_env%embed_pot%release()
1802 0 : DEALLOCATE (qs_env%embed_pot)
1803 0 : IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1804 0 : CALL qs_env%spin_embed_pot%release()
1805 0 : DEALLOCATE (qs_env%spin_embed_pot)
1806 : END IF
1807 : END IF
1808 :
1809 : ! Polarisability tensor
1810 9 : CALL polar_env_release(qs_env%polar_env)
1811 :
1812 9 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1813 9 : CALL qs_charges_release(qs_env%qs_charges)
1814 9 : DEALLOCATE (qs_env%qs_charges)
1815 : END IF
1816 9 : CALL qs_ks_part_release(qs_env%ks_env)
1817 9 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1818 0 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1819 0 : DEALLOCATE (qs_env%ks_qmmm_env)
1820 : END IF
1821 9 : CALL wfi_release(qs_env%wf_history)
1822 9 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1823 0 : CALL scf_env_release(qs_env%scf_env)
1824 0 : DEALLOCATE (qs_env%scf_env)
1825 : END IF
1826 9 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1827 0 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1828 0 : DEALLOCATE (qs_env%cp_ddapc_env)
1829 : END IF
1830 9 : CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1831 9 : CALL efield_berry_release(qs_env%efield)
1832 9 : IF (ASSOCIATED(qs_env%x_data)) THEN
1833 0 : CALL hfx_release(qs_env%x_data)
1834 : END IF
1835 9 : IF (ASSOCIATED(qs_env%et_coupling)) THEN
1836 0 : CALL et_coupling_release(qs_env%et_coupling)
1837 : END IF
1838 9 : IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1839 0 : CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1840 : END IF
1841 9 : IF (ASSOCIATED(qs_env%se_taper)) THEN
1842 0 : CALL se_taper_release(qs_env%se_taper)
1843 : END IF
1844 9 : IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1845 0 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1846 : END IF
1847 9 : IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1848 0 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1849 : END IF
1850 9 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1851 0 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1852 0 : DEALLOCATE (qs_env%se_nonbond_env)
1853 : END IF
1854 9 : IF (ASSOCIATED(qs_env%admm_env)) THEN
1855 0 : CALL admm_env_release(qs_env%admm_env)
1856 : END IF
1857 9 : IF (ASSOCIATED(qs_env%lri_env)) THEN
1858 0 : CALL lri_env_release(qs_env%lri_env)
1859 0 : DEALLOCATE (qs_env%lri_env)
1860 : END IF
1861 9 : IF (ASSOCIATED(qs_env%lri_density)) THEN
1862 0 : CALL lri_density_release(qs_env%lri_density)
1863 0 : DEALLOCATE (qs_env%lri_density)
1864 : END IF
1865 9 : IF (ASSOCIATED(qs_env%harris_env)) THEN
1866 9 : CALL harris_env_release(qs_env%harris_env)
1867 : END IF
1868 9 : IF (ASSOCIATED(qs_env%ec_env)) THEN
1869 9 : CALL ec_env_release(qs_env%ec_env)
1870 : END IF
1871 9 : IF (ASSOCIATED(qs_env%exstate_env)) THEN
1872 9 : CALL exstate_release(qs_env%exstate_env)
1873 : END IF
1874 9 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
1875 0 : CALL mp2_env_release(qs_env%mp2_env)
1876 0 : DEALLOCATE (qs_env%mp2_env)
1877 : NULLIFY (qs_env%mp2_env)
1878 : END IF
1879 9 : IF (ASSOCIATED(qs_env%kg_env)) THEN
1880 0 : CALL kg_env_release(qs_env%kg_env)
1881 : END IF
1882 :
1883 : ! dispersion
1884 9 : CALL qs_dispersion_release(qs_env%dispersion_env)
1885 : ! gCP
1886 9 : IF (ASSOCIATED(qs_env%gcp_env)) THEN
1887 9 : CALL qs_gcp_release(qs_env%gcp_env)
1888 : END IF
1889 :
1890 9 : IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1891 0 : DO i = 1, SIZE(qs_env%WannierCentres)
1892 0 : DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1893 0 : DEALLOCATE (qs_env%WannierCentres(i)%centres)
1894 : END DO
1895 0 : DEALLOCATE (qs_env%WannierCentres)
1896 : END IF
1897 : ! EEQ charges
1898 9 : IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1899 : ! Resp charges
1900 9 : IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1901 :
1902 : ! tblite
1903 9 : IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1904 0 : CALL deallocate_tblite_type(qs_env%tb_tblite)
1905 : END IF
1906 :
1907 9 : END SUBROUTINE qs_env_part_release
1908 :
1909 0 : END MODULE qs_environment_types
|
