Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> - 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_dftb_types, ONLY: qs_dftb_pairpot_release,&
94 : qs_dftb_pairpot_type
95 : USE qs_dispersion_types, ONLY: qs_dispersion_release,&
96 : qs_dispersion_type
97 : USE qs_energy_types, ONLY: qs_energy_type
98 : USE qs_force_types, ONLY: qs_force_type
99 : USE qs_gcp_types, ONLY: qs_gcp_release,&
100 : qs_gcp_type
101 : USE qs_harris_types, ONLY: harris_env_release,&
102 : harris_type
103 : USE qs_kind_types, ONLY: qs_kind_type
104 : USE qs_ks_qmmm_types, ONLY: qs_ks_qmmm_env_type,&
105 : qs_ks_qmmm_release
106 : USE qs_ks_types, ONLY: get_ks_env,&
107 : qs_ks_env_type,&
108 : qs_ks_part_release,&
109 : qs_ks_release,&
110 : set_ks_env
111 : USE qs_linres_types, ONLY: linres_control_release,&
112 : linres_control_type,&
113 : polar_env_release,&
114 : polar_env_type
115 : USE qs_local_rho_types, ONLY: get_local_rho,&
116 : local_rho_set_create,&
117 : local_rho_set_release,&
118 : local_rho_type,&
119 : rhoz_type,&
120 : set_local_rho
121 : USE qs_matrix_pools, ONLY: mpools_release,&
122 : mpools_retain,&
123 : qs_matrix_pools_type
124 : USE qs_mo_types, ONLY: deallocate_mo_set,&
125 : mo_set_type
126 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
127 : USE qs_oce_types, ONLY: deallocate_oce_set,&
128 : oce_matrix_type
129 : USE qs_period_efield_types, ONLY: efield_berry_release,&
130 : efield_berry_type
131 : USE qs_rho0_types, ONLY: rho0_atom_type,&
132 : rho0_mpole_type
133 : USE qs_rho_atom_types, ONLY: rho_atom_type
134 : USE qs_rho_types, ONLY: qs_rho_p_type,&
135 : qs_rho_release,&
136 : qs_rho_type
137 : USE qs_scf_types, ONLY: qs_scf_env_type,&
138 : scf_env_release
139 : USE qs_subsys_types, ONLY: qs_subsys_set,&
140 : qs_subsys_type
141 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
142 : wfi_release,&
143 : wfi_retain
144 : USE rel_control_types, ONLY: rel_c_release,&
145 : rel_control_type
146 : USE rt_propagation_types, ONLY: rt_prop_release,&
147 : rt_prop_type
148 : USE scf_control_types, ONLY: scf_c_release,&
149 : scf_control_type
150 : USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
151 : nddo_mpole_type
152 : USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
153 : semi_empirical_si_type
154 : USE semi_empirical_types, ONLY: se_taper_release,&
155 : se_taper_type
156 : USE task_list_types, ONLY: task_list_type
157 : USE transport_env_types, ONLY: transport_env_release,&
158 : transport_env_type
159 : USE virial_types, ONLY: virial_type
160 : USE wannier_states_types, ONLY: wannier_centres_type
161 : USE xas_env_types, ONLY: xas_env_release,&
162 : xas_environment_type
163 : #include "./base/base_uses.f90"
164 :
165 : IMPLICIT NONE
166 :
167 : PRIVATE
168 :
169 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
170 :
171 : ! *** Public data types ***
172 :
173 : PUBLIC :: qs_environment_type
174 :
175 : ! *** Public subroutines ***
176 :
177 : PUBLIC :: get_qs_env, &
178 : qs_env_create, &
179 : qs_env_release, &
180 : qs_env_part_release, &
181 : set_qs_env
182 :
183 : ! **************************************************************************************************
184 : !> \param local_rho_set contains the atomic, compensations and core densities
185 : !> and the local parts of the xc terms
186 : !> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
187 : !> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
188 : !> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
189 : !> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
190 : !> \param xas_env temporary information for xas calculation
191 : !> \param dftb_potential pair potentials for use with DFTB
192 : !> \param dispersion_env environment for use with QS dispersion
193 : !>
194 : !> compatibility get (things that you should get from the subsys):
195 : !> \param atomic_kind_set array with infos about the species (atomic_kinds)
196 : !> present in the system
197 : !> \param particle_set info on the atoms you simulate, pos,...
198 : !> \param local_particles which particles ar local to this processor
199 : !> new:
200 : !> \param local_molecules which molecules are local to this processor
201 : !> \param molecule_kind_set description of the molecule kinds
202 : !> \param molecule_set all the molecule description
203 : !> \param rtp all data needed for real time propagation
204 : !> \param x contains data used in Hartree-Fock-Exchange calculations
205 : !> \param task_list the list of tasks used in collocate and integrate
206 : !> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
207 : !> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
208 : !> \param molecular_scf_guess_env contains inforamation about and results of claculations
209 : !> on separate molecules
210 : !> \par History
211 : !> 11.2002 added doc and attribute description [fawzi]
212 : !> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
213 : !> 06.2018 polar_env added (MK)
214 : !> \author Matthias Krack & fawzi
215 : ! **************************************************************************************************
216 :
217 : TYPE qs_environment_type
218 : LOGICAL :: qmmm = .FALSE., qmmm_periodic = .FALSE.
219 : LOGICAL :: requires_mo_derivs = .FALSE.
220 : LOGICAL :: requires_matrix_vxc = .FALSE.
221 : LOGICAL :: has_unit_metric = .FALSE.
222 : LOGICAL :: run_rtp = .FALSE.
223 : LOGICAL :: linres_run = .FALSE.
224 : LOGICAL :: calc_image_preconditioner = .FALSE.
225 : LOGICAL :: do_transport = .FALSE.
226 : LOGICAL :: single_point_run = .FALSE.
227 : LOGICAL :: given_embed_pot = .FALSE.
228 : LOGICAL :: energy_correction = .FALSE.
229 : LOGICAL :: harris_method = .FALSE.
230 : REAL(KIND=dp) :: sim_time = -1.0_dp
231 : REAL(KIND=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
232 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: image_matrix => NULL()
233 : REAL(KIND=dp), DIMENSION(:), POINTER :: image_coeff => NULL()
234 : INTEGER, DIMENSION(:), POINTER :: ipiv => NULL()
235 : INTEGER :: sim_step = -1
236 : TYPE(ls_scf_env_type), POINTER :: ls_scf_env => NULL()
237 : TYPE(almo_scf_env_type), POINTER :: almo_scf_env => NULL()
238 : TYPE(transport_env_type), POINTER :: transport_env => NULL()
239 : TYPE(cell_type), POINTER :: super_cell => NULL()
240 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => NULL()
241 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => NULL()
242 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => NULL()
243 : TYPE(scf_control_type), POINTER :: scf_control => NULL()
244 : TYPE(rel_control_type), POINTER :: rel_control => NULL()
245 : ! ZMP adding variables
246 : TYPE(qs_rho_type), POINTER :: rho_external => NULL()
247 : TYPE(pw_r3d_rs_type), POINTER :: external_vxc => NULL()
248 : TYPE(pw_r3d_rs_type), POINTER :: mask => NULL()
249 : TYPE(qs_charges_type), POINTER :: qs_charges => NULL()
250 : TYPE(qs_ks_env_type), POINTER :: ks_env => NULL()
251 : TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => NULL()
252 : TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => NULL()
253 : TYPE(qs_wf_history_type), POINTER :: wf_history => NULL()
254 : TYPE(qs_scf_env_type), POINTER :: scf_env => NULL()
255 : TYPE(qs_matrix_pools_type), POINTER :: mpools => NULL()
256 : TYPE(oce_matrix_type), POINTER :: oce => NULL()
257 : TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
258 : TYPE(hartree_local_type), POINTER :: hartree_local => NULL()
259 : TYPE(section_vals_type), POINTER :: input => NULL()
260 : TYPE(linres_control_type), POINTER :: linres_control => NULL()
261 : TYPE(xas_environment_type), POINTER :: xas_env => NULL()
262 : TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => NULL()
263 : TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => NULL()
264 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: outer_scf_history => NULL()
265 : INTEGER :: outer_scf_ihistory = -1
266 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history => NULL(), &
267 : variable_history => NULL()
268 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => NULL()
269 : TYPE(et_coupling_type), POINTER :: et_coupling => NULL()
270 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => NULL()
271 : TYPE(admm_type), POINTER :: admm_env => NULL()
272 : TYPE(active_space_type), POINTER :: active_space => NULL()
273 : ! LRI
274 : TYPE(lri_environment_type), POINTER :: lri_env => NULL()
275 : TYPE(lri_density_type), POINTER :: lri_density => NULL()
276 : ! Harris model
277 : TYPE(harris_type), POINTER :: harris_env => NULL()
278 : ! Energy correction
279 : TYPE(energy_correction_type), POINTER :: ec_env => NULL()
280 : ! Excited States
281 : LOGICAL :: excited_state = .FALSE.
282 : TYPE(excited_energy_type), POINTER :: exstate_env => NULL()
283 : ! Empirical dispersion
284 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => NULL()
285 : ! Empirical geometrical BSSE correction
286 : TYPE(qs_gcp_type), POINTER :: gcp_env => NULL()
287 : ! Semi-empirical and DFTB types
288 : TYPE(ewald_environment_type), POINTER :: ewald_env => NULL()
289 : TYPE(ewald_pw_type), POINTER :: ewald_pw => NULL()
290 : ! Semi-empirical types
291 : TYPE(se_taper_type), POINTER :: se_taper => NULL()
292 : TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => NULL()
293 : TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => NULL()
294 : TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => NULL()
295 : TYPE(rt_prop_type), POINTER :: rtp => NULL()
296 : TYPE(efield_berry_type), POINTER :: efield => NULL()
297 : ! a history for the broyden ot
298 : REAL(KIND=dp) :: broyden_adaptive_sigma = -1.0_dp
299 : TYPE(mp2_type), POINTER :: mp2_env => NULL()
300 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env => NULL()
301 : TYPE(kg_environment_type), POINTER :: kg_env => NULL()
302 : TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: WannierCentres => NULL()
303 : TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => NULL()
304 : ! Subsystem densities
305 : TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => NULL()
306 : ! Embedding potential
307 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot => NULL()
308 : TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => NULL()
309 : ! Polarizability tensor
310 : TYPE(polar_env_type), POINTER :: polar_env => NULL()
311 : ! Resp charges
312 : REAL(KIND=dp), DIMENSION(:), POINTER :: rhs => NULL()
313 : REAL(KIND=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
314 : LOGICAL :: surface_dipole_switch_off = .FALSE.
315 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => NULL()
316 : END TYPE qs_environment_type
317 :
318 : CONTAINS
319 :
320 : ! **************************************************************************************************
321 : !> \brief Get the QUICKSTEP environment.
322 : !> \param qs_env ...
323 : !> \param atomic_kind_set ...
324 : !> \param qs_kind_set ...
325 : !> \param cell ...
326 : !> \param super_cell ...
327 : !> \param cell_ref ...
328 : !> \param use_ref_cell ...
329 : !> \param kpoints ...
330 : !> \param dft_control ...
331 : !> \param mos ...
332 : !> \param sab_orb ...
333 : !> \param sab_all ...
334 : !> \param qmmm ...
335 : !> \param qmmm_periodic ...
336 : !> \param sac_ae ...
337 : !> \param sac_ppl ...
338 : !> \param sac_lri ...
339 : !> \param sap_ppnl ...
340 : !> \param sab_vdw ...
341 : !> \param sab_scp ...
342 : !> \param sap_oce ...
343 : !> \param sab_lrc ...
344 : !> \param sab_se ...
345 : !> \param sab_xtbe ...
346 : !> \param sab_tbe ...
347 : !> \param sab_core ...
348 : !> \param sab_xb ...
349 : !> \param sab_xtb_pp ...
350 : !> \param sab_xtb_nonbond ...
351 : !> \param sab_almo ...
352 : !> \param sab_kp ...
353 : !> \param sab_kp_nosym ...
354 : !> \param particle_set ...
355 : !> \param energy ...
356 : !> \param force ...
357 : !> \param matrix_h ...
358 : !> \param matrix_h_im ...
359 : !> \param matrix_ks ...
360 : !> \param matrix_ks_im ...
361 : !> \param matrix_vxc ...
362 : !> \param run_rtp ...
363 : !> \param rtp ...
364 : !> \param matrix_h_kp ...
365 : !> \param matrix_h_im_kp ...
366 : !> \param matrix_ks_kp ...
367 : !> \param matrix_ks_im_kp ...
368 : !> \param matrix_vxc_kp ...
369 : !> \param kinetic_kp ...
370 : !> \param matrix_s_kp ...
371 : !> \param matrix_w_kp ...
372 : !> \param matrix_s_RI_aux_kp ...
373 : !> \param matrix_s ...
374 : !> \param matrix_s_RI_aux ...
375 : !> \param matrix_w ...
376 : !> \param matrix_p_mp2 ...
377 : !> \param matrix_p_mp2_admm ...
378 : !> \param rho ...
379 : !> \param rho_xc ...
380 : !> \param pw_env ...
381 : !> \param ewald_env ...
382 : !> \param ewald_pw ...
383 : !> \param active_space ...
384 : !> \param mpools ...
385 : !> \param input ...
386 : !> \param para_env ...
387 : !> \param blacs_env ...
388 : !> \param scf_control ...
389 : !> \param rel_control ...
390 : !> \param kinetic ...
391 : !> \param qs_charges ...
392 : !> \param vppl ...
393 : !> \param rho_core ...
394 : !> \param rho_nlcc ...
395 : !> \param rho_nlcc_g ...
396 : !> \param ks_env ...
397 : !> \param ks_qmmm_env ...
398 : !> \param wf_history ...
399 : !> \param scf_env ...
400 : !> \param local_particles ...
401 : !> \param local_molecules ...
402 : !> \param distribution_2d ...
403 : !> \param dbcsr_dist ...
404 : !> \param molecule_kind_set ...
405 : !> \param molecule_set ...
406 : !> \param subsys ...
407 : !> \param cp_subsys ...
408 : !> \param oce ...
409 : !> \param local_rho_set ...
410 : !> \param rho_atom_set ...
411 : !> \param task_list ...
412 : !> \param task_list_soft ...
413 : !> \param rho0_atom_set ...
414 : !> \param rho0_mpole ...
415 : !> \param rhoz_set ...
416 : !> \param ecoul_1c ...
417 : !> \param rho0_s_rs ...
418 : !> \param rho0_s_gs ...
419 : !> \param do_kpoints ...
420 : !> \param has_unit_metric ...
421 : !> \param requires_mo_derivs ...
422 : !> \param mo_derivs ...
423 : !> \param mo_loc_history ...
424 : !> \param nkind ...
425 : !> \param natom ...
426 : !> \param nelectron_total ...
427 : !> \param nelectron_spin ...
428 : !> \param efield ...
429 : !> \param neighbor_list_id ...
430 : !> \param linres_control ...
431 : !> \param xas_env ...
432 : !> \param virial ...
433 : !> \param cp_ddapc_env ...
434 : !> \param cp_ddapc_ewald ...
435 : !> \param outer_scf_history ...
436 : !> \param outer_scf_ihistory ...
437 : !> \param x_data ...
438 : !> \param et_coupling ...
439 : !> \param dftb_potential ...
440 : !> \param results ...
441 : !> \param se_taper ...
442 : !> \param se_store_int_env ...
443 : !> \param se_nddo_mpole ...
444 : !> \param se_nonbond_env ...
445 : !> \param admm_env ...
446 : !> \param lri_env ...
447 : !> \param lri_density ...
448 : !> \param exstate_env ...
449 : !> \param ec_env ...
450 : !> \param harris_env ...
451 : !> \param dispersion_env ...
452 : !> \param gcp_env ...
453 : !> \param vee ...
454 : !> \param rho_external ...
455 : !> \param external_vxc ...
456 : !> \param mask ...
457 : !> \param mp2_env ...
458 : !> \param bs_env ...
459 : !> \param kg_env ...
460 : !> \param WannierCentres ...
461 : !> \param atprop ...
462 : !> \param ls_scf_env ...
463 : !> \param do_transport ...
464 : !> \param transport_env ...
465 : !> \param v_hartree_rspace ...
466 : !> \param s_mstruct_changed ...
467 : !> \param rho_changed ...
468 : !> \param potential_changed ...
469 : !> \param forces_up_to_date ...
470 : !> \param mscfg_env ...
471 : !> \param almo_scf_env ...
472 : !> \param gradient_history ...
473 : !> \param variable_history ...
474 : !> \param embed_pot ...
475 : !> \param spin_embed_pot ...
476 : !> \param polar_env ...
477 : !> \param mos_last_converged ... [SGh]
478 : !> \param rhs ...
479 : !> \date 23.01.2002
480 : !> \author MK
481 : !> \version 1.0
482 : ! **************************************************************************************************
483 8397966 : SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
484 : dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, &
485 : sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
486 : sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
487 : sab_kp, sab_kp_nosym, particle_set, energy, force, &
488 : matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
489 : matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
490 : matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
491 : matrix_p_mp2, matrix_p_mp2_admm, rho, &
492 : rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
493 : mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
494 : vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
495 : local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
496 : molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
497 : task_list, &
498 : task_list_soft, &
499 : rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, &
500 : rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
501 : mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
502 : neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
503 : outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
504 : se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
505 : lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
506 : rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
507 : WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
508 : s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
509 : gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
510 : TYPE(qs_environment_type), INTENT(IN) :: qs_env
511 : TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
512 : POINTER :: atomic_kind_set
513 : TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
514 : POINTER :: qs_kind_set
515 : TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
516 : LOGICAL, OPTIONAL :: use_ref_cell
517 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
518 : TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
519 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
520 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
521 : OPTIONAL, POINTER :: sab_orb, sab_all
522 : LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
523 : TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
524 : sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
525 : sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym
526 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
527 : POINTER :: particle_set
528 : TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
529 : TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
530 : POINTER :: force
531 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
532 : POINTER :: matrix_h, matrix_h_im, matrix_ks, &
533 : matrix_ks_im, matrix_vxc
534 : LOGICAL, OPTIONAL :: run_rtp
535 : TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
536 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
537 : matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
538 : matrix_s_RI_aux_kp
539 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
540 : POINTER :: matrix_s, matrix_s_RI_aux, matrix_w, &
541 : matrix_p_mp2, matrix_p_mp2_admm
542 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
543 : TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
544 : TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
545 : TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
546 : TYPE(active_space_type), OPTIONAL, POINTER :: active_space
547 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
548 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
549 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
550 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
551 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
552 : TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
553 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
554 : POINTER :: kinetic
555 : TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
556 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
557 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
558 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
559 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
560 : TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
561 : TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
562 : TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
563 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
564 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
565 : TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
566 : TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
567 : TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
568 : POINTER :: molecule_kind_set
569 : TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
570 : POINTER :: molecule_set
571 : TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
572 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
573 : TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
574 : TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
575 : TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
576 : POINTER :: rho_atom_set
577 : TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
578 : TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
579 : POINTER :: rho0_atom_set
580 : TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
581 : TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
582 : TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
583 : POINTER :: ecoul_1c
584 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
585 : TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
586 : LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
587 : requires_mo_derivs
588 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
589 : POINTER :: mo_derivs
590 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
591 : INTEGER, OPTIONAL :: nkind, natom, nelectron_total
592 : INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
593 : TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
594 : INTEGER, OPTIONAL :: neighbor_list_id
595 : TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
596 : TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
597 : TYPE(virial_type), OPTIONAL, POINTER :: virial
598 : TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
599 : TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
600 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
601 : INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
602 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
603 : TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
604 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
605 : OPTIONAL, POINTER :: dftb_potential
606 : TYPE(cp_result_type), OPTIONAL, POINTER :: results
607 : TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
608 : TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
609 : TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
610 : TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
611 : TYPE(admm_type), OPTIONAL, POINTER :: admm_env
612 : TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
613 : TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
614 : TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
615 : TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
616 : TYPE(harris_type), OPTIONAL, POINTER :: harris_env
617 : TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
618 : TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
619 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
620 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
621 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
622 : TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
623 : TYPE(post_scf_bandstructure_type), OPTIONAL, &
624 : POINTER :: bs_env
625 : TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
626 : TYPE(wannier_centres_type), DIMENSION(:), &
627 : OPTIONAL, POINTER :: WannierCentres
628 : TYPE(atprop_type), OPTIONAL, POINTER :: atprop
629 : TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
630 : LOGICAL, OPTIONAL :: do_transport
631 : TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
632 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
633 : LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
634 : potential_changed, forces_up_to_date
635 : TYPE(molecular_scf_guess_env_type), OPTIONAL, &
636 : POINTER :: mscfg_env
637 : TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
638 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
639 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
640 : TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
641 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
642 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: rhs
643 :
644 : TYPE(rho0_mpole_type), POINTER :: rho0_m
645 :
646 8397966 : NULLIFY (rho0_m)
647 8397966 : CPASSERT(ASSOCIATED(qs_env%ks_env))
648 :
649 8397966 : IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
650 8397966 : IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
651 8397966 : IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
652 8397966 : IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
653 8397966 : IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
654 8397966 : IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
655 8397966 : IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
656 8397966 : IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
657 8397966 : IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
658 8397966 : IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
659 8397966 : IF (PRESENT(mos)) mos => qs_env%mos
660 8397966 : IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
661 8397966 : IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
662 8397966 : IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
663 8397966 : IF (PRESENT(mpools)) mpools => qs_env%mpools
664 8397966 : IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
665 8397966 : IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
666 : ! ZMP pointing vectors
667 8397966 : IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
668 8397966 : IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
669 8397966 : IF (PRESENT(mask)) mask => qs_env%mask
670 8397966 : IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
671 8397966 : IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
672 8397966 : IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
673 8397966 : IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
674 8397966 : IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
675 8397966 : IF (PRESENT(oce)) oce => qs_env%oce
676 8397966 : IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
677 8397966 : IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
678 8397966 : IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
679 8397966 : IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
680 8397966 : IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
681 8397966 : IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
682 8397966 : IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
683 8397966 : IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
684 8397966 : IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
685 8397966 : IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
686 8397966 : IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
687 8397966 : IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
688 8397966 : IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
689 8397966 : IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
690 8397966 : IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
691 8397966 : IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
692 8397966 : IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
693 8397966 : IF (PRESENT(rtp)) rtp => qs_env%rtp
694 8397966 : IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
695 8397966 : IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
696 8397966 : IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
697 8397966 : IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
698 8397966 : IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
699 8397966 : IF (PRESENT(active_space)) active_space => qs_env%active_space
700 8397966 : IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
701 :
702 : ! Embedding potential
703 8397966 : IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
704 8397966 : IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
705 :
706 : ! Polarisability tensor
707 8397966 : IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
708 :
709 : ! Resp charges
710 8397966 : IF (PRESENT(rhs)) rhs => qs_env%rhs
711 :
712 8397966 : IF (PRESENT(local_rho_set)) &
713 13942 : local_rho_set => qs_env%local_rho_set
714 8397966 : IF (PRESENT(rho_atom_set)) &
715 99944 : CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
716 8397966 : IF (PRESENT(rho0_atom_set)) &
717 23092 : CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
718 8397966 : IF (PRESENT(rho0_mpole)) &
719 41448 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
720 8397966 : IF (PRESENT(rhoz_set)) &
721 14 : CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
722 8397966 : IF (PRESENT(ecoul_1c)) &
723 13136 : CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
724 8397966 : IF (PRESENT(rho0_s_rs)) THEN
725 1488 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
726 1488 : IF (ASSOCIATED(rho0_m)) THEN
727 1488 : rho0_s_rs => rho0_m%rho0_s_rs
728 : END IF
729 : END IF
730 8397966 : IF (PRESENT(rho0_s_gs)) THEN
731 18504 : CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
732 18504 : IF (ASSOCIATED(rho0_m)) THEN
733 13350 : rho0_s_gs => rho0_m%rho0_s_gs
734 : END IF
735 : END IF
736 :
737 8397966 : IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
738 8397966 : IF (PRESENT(input)) input => qs_env%input
739 8397966 : IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
740 8397966 : IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
741 8397966 : IF (PRESENT(x_data)) x_data => qs_env%x_data
742 8397966 : IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
743 8397966 : IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
744 8397966 : IF (PRESENT(efield)) efield => qs_env%efield
745 8397966 : IF (PRESENT(WannierCentres)) WannierCentres => qs_env%WannierCentres
746 :
747 : CALL get_ks_env(qs_env%ks_env, &
748 : v_hartree_rspace=v_hartree_rspace, &
749 : s_mstruct_changed=s_mstruct_changed, &
750 : rho_changed=rho_changed, &
751 : potential_changed=potential_changed, &
752 : forces_up_to_date=forces_up_to_date, &
753 : matrix_h=matrix_h, &
754 : matrix_h_im=matrix_h_im, &
755 : matrix_ks=matrix_ks, &
756 : matrix_ks_im=matrix_ks_im, &
757 : matrix_vxc=matrix_vxc, &
758 : kinetic=kinetic, &
759 : matrix_s=matrix_s, &
760 : matrix_s_RI_aux=matrix_s_RI_aux, &
761 : matrix_ks_im_kp=matrix_ks_im_kp, &
762 : matrix_w=matrix_w, &
763 : matrix_p_mp2=matrix_p_mp2, &
764 : matrix_p_mp2_admm=matrix_p_mp2_admm, &
765 : matrix_h_kp=matrix_h_kp, &
766 : matrix_h_im_kp=matrix_h_im_kp, &
767 : matrix_ks_kp=matrix_ks_kp, &
768 : matrix_vxc_kp=matrix_vxc_kp, &
769 : kinetic_kp=kinetic_kp, &
770 : matrix_s_kp=matrix_s_kp, &
771 : matrix_w_kp=matrix_w_kp, &
772 : matrix_s_RI_aux_kp=matrix_s_RI_aux_kp, &
773 : rho=rho, &
774 : rho_xc=rho_xc, &
775 : rho_core=rho_core, &
776 : rho_nlcc=rho_nlcc, &
777 : rho_nlcc_g=rho_nlcc_g, &
778 : vppl=vppl, &
779 : vee=vee, &
780 : neighbor_list_id=neighbor_list_id, &
781 : sab_orb=sab_orb, &
782 : sab_all=sab_all, &
783 : sab_scp=sab_scp, &
784 : sab_vdw=sab_vdw, &
785 : sac_ae=sac_ae, &
786 : sac_ppl=sac_ppl, &
787 : sac_lri=sac_lri, &
788 : sap_ppnl=sap_ppnl, &
789 : sap_oce=sap_oce, &
790 : sab_se=sab_se, &
791 : sab_lrc=sab_lrc, &
792 : sab_tbe=sab_tbe, &
793 : sab_xtbe=sab_xtbe, &
794 : sab_core=sab_core, &
795 : sab_xb=sab_xb, &
796 : sab_xtb_pp=sab_xtb_pp, &
797 : sab_xtb_nonbond=sab_xtb_nonbond, &
798 : sab_almo=sab_almo, &
799 : sab_kp=sab_kp, &
800 : sab_kp_nosym=sab_kp_nosym, &
801 : task_list=task_list, &
802 : task_list_soft=task_list_soft, &
803 : kpoints=kpoints, &
804 : do_kpoints=do_kpoints, &
805 : local_molecules=local_molecules, &
806 : local_particles=local_particles, &
807 : atprop=atprop, &
808 : virial=virial, &
809 : results=results, &
810 : cell=cell, &
811 : cell_ref=cell_ref, &
812 : use_ref_cell=use_ref_cell, &
813 : energy=energy, &
814 : force=force, &
815 : qs_kind_set=qs_kind_set, &
816 : subsys=subsys, &
817 : cp_subsys=cp_subsys, &
818 : atomic_kind_set=atomic_kind_set, &
819 : particle_set=particle_set, &
820 : molecule_kind_set=molecule_kind_set, &
821 : molecule_set=molecule_set, &
822 : natom=natom, &
823 : nkind=nkind, &
824 : dft_control=dft_control, &
825 : dbcsr_dist=dbcsr_dist, &
826 : distribution_2d=distribution_2d, &
827 : pw_env=pw_env, &
828 : para_env=para_env, &
829 : blacs_env=blacs_env, &
830 : nelectron_total=nelectron_total, &
831 8397966 : nelectron_spin=nelectron_spin)
832 :
833 8397966 : END SUBROUTINE get_qs_env
834 :
835 : ! **************************************************************************************************
836 : !> \brief Initialise the QUICKSTEP environment.
837 : !> \param qs_env ...
838 : !> \param globenv ...
839 : !> \date 25.01.2002
840 : !> \author MK
841 : !> \version 1.0
842 : ! **************************************************************************************************
843 6686 : SUBROUTINE init_qs_env(qs_env, globenv)
844 :
845 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
846 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
847 :
848 6686 : NULLIFY (qs_env%ls_scf_env)
849 6686 : NULLIFY (qs_env%almo_scf_env)
850 6686 : NULLIFY (qs_env%transport_env)
851 6686 : NULLIFY (qs_env%image_matrix)
852 6686 : NULLIFY (qs_env%ipiv)
853 6686 : NULLIFY (qs_env%image_coeff)
854 6686 : NULLIFY (qs_env%super_cell)
855 6686 : NULLIFY (qs_env%mos)
856 6686 : NULLIFY (qs_env%mos_last_converged)
857 6686 : NULLIFY (qs_env%mpools)
858 6686 : NULLIFY (qs_env%ewald_env)
859 6686 : NULLIFY (qs_env%ewald_pw)
860 6686 : NULLIFY (qs_env%scf_control)
861 6686 : NULLIFY (qs_env%rel_control)
862 6686 : NULLIFY (qs_env%qs_charges)
863 : ! ZMP initializing arrays
864 6686 : NULLIFY (qs_env%rho_external)
865 6686 : NULLIFY (qs_env%external_vxc)
866 6686 : NULLIFY (qs_env%mask)
867 : ! Embedding potential
868 6686 : NULLIFY (qs_env%embed_pot)
869 6686 : NULLIFY (qs_env%spin_embed_pot)
870 :
871 : ! Polarisability tensor
872 6686 : NULLIFY (qs_env%polar_env)
873 :
874 6686 : NULLIFY (qs_env%ks_env)
875 6686 : NULLIFY (qs_env%ks_qmmm_env)
876 6686 : NULLIFY (qs_env%wf_history)
877 6686 : NULLIFY (qs_env%scf_env)
878 6686 : NULLIFY (qs_env%oce)
879 6686 : NULLIFY (qs_env%local_rho_set)
880 6686 : NULLIFY (qs_env%hartree_local)
881 6686 : NULLIFY (qs_env%input)
882 6686 : NULLIFY (qs_env%linres_control)
883 6686 : NULLIFY (qs_env%xas_env)
884 6686 : NULLIFY (qs_env%cp_ddapc_env)
885 6686 : NULLIFY (qs_env%cp_ddapc_ewald)
886 6686 : NULLIFY (qs_env%outer_scf_history)
887 6686 : NULLIFY (qs_env%gradient_history)
888 6686 : NULLIFY (qs_env%variable_history)
889 6686 : NULLIFY (qs_env%x_data)
890 6686 : NULLIFY (qs_env%et_coupling)
891 6686 : NULLIFY (qs_env%dftb_potential)
892 6686 : NULLIFY (qs_env%active_space)
893 :
894 6686 : NULLIFY (qs_env%se_taper)
895 6686 : NULLIFY (qs_env%se_store_int_env)
896 6686 : NULLIFY (qs_env%se_nddo_mpole)
897 6686 : NULLIFY (qs_env%se_nonbond_env)
898 6686 : NULLIFY (qs_env%admm_env)
899 6686 : NULLIFY (qs_env%efield)
900 6686 : NULLIFY (qs_env%lri_env)
901 6686 : NULLIFY (qs_env%harris_env)
902 6686 : NULLIFY (qs_env%ec_env)
903 6686 : NULLIFY (qs_env%exstate_env)
904 6686 : NULLIFY (qs_env%lri_density)
905 6686 : NULLIFY (qs_env%gcp_env)
906 6686 : NULLIFY (qs_env%rtp)
907 6686 : NULLIFY (qs_env%mp2_env)
908 6686 : NULLIFY (qs_env%bs_env)
909 6686 : NULLIFY (qs_env%kg_env)
910 6686 : NULLIFY (qs_env%WannierCentres)
911 :
912 6686 : qs_env%outer_scf_ihistory = 0
913 6686 : qs_env%broyden_adaptive_sigma = -1.0_dp
914 :
915 6686 : CALL local_rho_set_create(qs_env%local_rho_set)
916 6686 : CALL hartree_local_create(qs_env%hartree_local)
917 6686 : qs_env%run_rtp = .FALSE.
918 6686 : qs_env%linres_run = .FALSE.
919 6686 : qs_env%single_point_run = .FALSE.
920 6686 : qs_env%qmmm = .FALSE.
921 6686 : qs_env%qmmm_periodic = .FALSE.
922 6686 : qs_env%requires_mo_derivs = .FALSE.
923 6686 : qs_env%requires_matrix_vxc = .FALSE.
924 6686 : qs_env%has_unit_metric = .FALSE.
925 6686 : qs_env%calc_image_preconditioner = .TRUE.
926 6686 : qs_env%do_transport = .FALSE.
927 6686 : qs_env%given_embed_pot = .FALSE.
928 6686 : IF (PRESENT(globenv)) THEN
929 6684 : qs_env%target_time = globenv%cp2k_target_time
930 6684 : qs_env%start_time = globenv%cp2k_start_time
931 : qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
932 6684 : globenv%run_type_id == energy_force_run)
933 : ELSE
934 2 : qs_env%target_time = 0.0_dp
935 2 : qs_env%start_time = 0.0_dp
936 : END IF
937 :
938 6686 : qs_env%sim_time = 0._dp
939 6686 : qs_env%sim_step = 0
940 :
941 6686 : qs_env%total_zeff_corr = 0.0_dp
942 6686 : qs_env%surface_dipole_moment = 0.0_dp
943 6686 : qs_env%surface_dipole_switch_off = .FALSE.
944 :
945 : ! Zero all variables containing results
946 6686 : NULLIFY (qs_env%mo_derivs)
947 6686 : NULLIFY (qs_env%mo_loc_history)
948 :
949 6686 : IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
950 :
951 6686 : END SUBROUTINE init_qs_env
952 :
953 : ! **************************************************************************************************
954 : !> \brief Set the QUICKSTEP environment.
955 : !> \param qs_env ...
956 : !> \param super_cell ...
957 : !> \param mos ...
958 : !> \param qmmm ...
959 : !> \param qmmm_periodic ...
960 : !> \param ewald_env ...
961 : !> \param ewald_pw ...
962 : !> \param mpools ...
963 : !> \param rho_external ...
964 : !> \param external_vxc ...
965 : !> \param mask ...
966 : !> \param scf_control ...
967 : !> \param rel_control ...
968 : !> \param qs_charges ...
969 : !> \param ks_env ...
970 : !> \param ks_qmmm_env ...
971 : !> \param wf_history ...
972 : !> \param scf_env ...
973 : !> \param active_space ...
974 : !> \param input ...
975 : !> \param oce ...
976 : !> \param rho_atom_set ...
977 : !> \param rho0_atom_set ...
978 : !> \param rho0_mpole ...
979 : !> \param run_rtp ...
980 : !> \param rtp ...
981 : !> \param rhoz_set ...
982 : !> \param rhoz_tot ...
983 : !> \param ecoul_1c ...
984 : !> \param has_unit_metric ...
985 : !> \param requires_mo_derivs ...
986 : !> \param mo_derivs ...
987 : !> \param mo_loc_history ...
988 : !> \param efield ...
989 : !> \param linres_control ...
990 : !> \param xas_env ...
991 : !> \param cp_ddapc_env ...
992 : !> \param cp_ddapc_ewald ...
993 : !> \param outer_scf_history ...
994 : !> \param outer_scf_ihistory ...
995 : !> \param x_data ...
996 : !> \param et_coupling ...
997 : !> \param dftb_potential ...
998 : !> \param se_taper ...
999 : !> \param se_store_int_env ...
1000 : !> \param se_nddo_mpole ...
1001 : !> \param se_nonbond_env ...
1002 : !> \param admm_env ...
1003 : !> \param ls_scf_env ...
1004 : !> \param do_transport ...
1005 : !> \param transport_env ...
1006 : !> \param lri_env ...
1007 : !> \param lri_density ...
1008 : !> \param exstate_env ...
1009 : !> \param ec_env ...
1010 : !> \param dispersion_env ...
1011 : !> \param harris_env ...
1012 : !> \param gcp_env ...
1013 : !> \param mp2_env ...
1014 : !> \param bs_env ...
1015 : !> \param kg_env ...
1016 : !> \param force ...
1017 : !> \param kpoints ...
1018 : !> \param WannierCentres ...
1019 : !> \param almo_scf_env ...
1020 : !> \param gradient_history ...
1021 : !> \param variable_history ...
1022 : !> \param embed_pot ...
1023 : !> \param spin_embed_pot ...
1024 : !> \param polar_env ...
1025 : !> \param mos_last_converged ... [SGh]
1026 : !> \param rhs ...
1027 : !> \date 23.01.2002
1028 : !> \author MK
1029 : !> \version 1.0
1030 : ! **************************************************************************************************
1031 140554 : SUBROUTINE set_qs_env(qs_env, super_cell, &
1032 : mos, qmmm, qmmm_periodic, &
1033 : ewald_env, ewald_pw, mpools, &
1034 : rho_external, external_vxc, mask, &
1035 : scf_control, rel_control, qs_charges, ks_env, &
1036 : ks_qmmm_env, wf_history, scf_env, active_space, &
1037 : input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1038 : rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1039 : mo_loc_history, efield, &
1040 : linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1041 : outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1042 : se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1043 : do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1044 : harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1045 : kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1046 : spin_embed_pot, polar_env, mos_last_converged, rhs)
1047 :
1048 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1049 : TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1050 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1051 : LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
1052 : TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1053 : TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1054 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1055 : TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1056 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1057 : TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1058 : TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1059 : TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1060 : TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1061 : TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1062 : TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1063 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1064 : TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1065 : TYPE(section_vals_type), OPTIONAL, POINTER :: input
1066 : TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1067 : TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1068 : POINTER :: rho_atom_set
1069 : TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1070 : POINTER :: rho0_atom_set
1071 : TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1072 : LOGICAL, OPTIONAL :: run_rtp
1073 : TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1074 : TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1075 : REAL(dp), OPTIONAL :: rhoz_tot
1076 : TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1077 : POINTER :: ecoul_1c
1078 : LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1079 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1080 : POINTER :: mo_derivs
1081 : TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1082 : TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1083 : TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1084 : TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1085 : TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1086 : TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1087 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1088 : INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1089 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1090 : TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1091 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1092 : OPTIONAL, POINTER :: dftb_potential
1093 : TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1094 : TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1095 : TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1096 : TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1097 : TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1098 : TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1099 : LOGICAL, OPTIONAL :: do_transport
1100 : TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1101 : TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1102 : TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1103 : TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1104 : TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1105 : TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1106 : TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1107 : TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1108 : TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1109 : TYPE(post_scf_bandstructure_type), OPTIONAL, &
1110 : POINTER :: bs_env
1111 : TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1112 : TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1113 : POINTER :: force
1114 : TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1115 : TYPE(wannier_centres_type), DIMENSION(:), &
1116 : OPTIONAL, POINTER :: WannierCentres
1117 : TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1118 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1119 : TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1120 : TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1121 : TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1122 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: rhs
1123 :
1124 : TYPE(qs_subsys_type), POINTER :: subsys
1125 :
1126 140554 : IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1127 140554 : IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1128 140554 : IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1129 140554 : IF (PRESENT(super_cell)) THEN
1130 46 : CALL cell_retain(super_cell)
1131 46 : CALL cell_release(qs_env%super_cell)
1132 46 : qs_env%super_cell => super_cell
1133 : END IF
1134 : !
1135 140554 : IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1136 140554 : IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1137 140554 : IF (PRESENT(mos)) qs_env%mos => mos
1138 140554 : IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1139 140554 : IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1140 140554 : IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1141 140554 : IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1142 140554 : IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1143 : ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1144 : ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1145 140554 : IF (PRESENT(oce)) qs_env%oce => oce
1146 140554 : IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1147 140554 : IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1148 140554 : IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1149 140554 : IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1150 140554 : IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1151 140554 : IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1152 140554 : IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1153 140554 : IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1154 140554 : IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1155 140554 : IF (PRESENT(rtp)) qs_env%rtp => rtp
1156 140554 : IF (PRESENT(efield)) qs_env%efield => efield
1157 140554 : IF (PRESENT(active_space)) qs_env%active_space => active_space
1158 :
1159 140554 : IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1160 298 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1161 0 : IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1162 0 : CALL ewald_env_release(qs_env%ewald_env)
1163 0 : DEALLOCATE (qs_env%ewald_env)
1164 : END IF
1165 : END IF
1166 298 : qs_env%ewald_env => ewald_env
1167 : END IF
1168 140554 : IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1169 298 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1170 0 : IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1171 0 : CALL ewald_pw_release(qs_env%ewald_pw)
1172 0 : DEALLOCATE (qs_env%ewald_pw)
1173 : END IF
1174 : END IF
1175 298 : qs_env%ewald_pw => ewald_pw
1176 : END IF
1177 140554 : IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1178 6686 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1179 0 : IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1180 0 : CALL scf_c_release(qs_env%scf_control)
1181 0 : DEALLOCATE (qs_env%scf_control)
1182 : END IF
1183 : END IF
1184 6686 : qs_env%scf_control => scf_control
1185 : END IF
1186 140554 : IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1187 6686 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1188 0 : IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1189 0 : CALL rel_c_release(qs_env%rel_control)
1190 0 : DEALLOCATE (qs_env%rel_control)
1191 : END IF
1192 : END IF
1193 6686 : qs_env%rel_control => rel_control
1194 : END IF
1195 140554 : IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1196 1634 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1197 614 : IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1198 614 : CALL linres_control_release(qs_env%linres_control)
1199 614 : DEALLOCATE (qs_env%linres_control)
1200 : END IF
1201 : END IF
1202 1634 : qs_env%linres_control => linres_control
1203 : END IF
1204 : ! ZMP associating variables
1205 140554 : IF (PRESENT(rho_external)) THEN
1206 0 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1207 0 : IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1208 0 : CALL qs_rho_release(qs_env%rho_external)
1209 0 : DEALLOCATE (qs_env%rho_external)
1210 : END IF
1211 : END IF
1212 0 : qs_env%rho_external => rho_external
1213 : END IF
1214 140554 : IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1215 140554 : IF (PRESENT(mask)) qs_env%mask => mask
1216 : ! Embedding potential
1217 140554 : IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1218 140554 : IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1219 :
1220 : ! Polarisability tensor
1221 140554 : IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1222 :
1223 140554 : IF (PRESENT(qs_charges)) THEN
1224 6686 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1225 0 : IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1226 0 : CALL qs_charges_release(qs_env%qs_charges)
1227 0 : DEALLOCATE (qs_env%qs_charges)
1228 : END IF
1229 : END IF
1230 6686 : qs_env%qs_charges => qs_charges
1231 : END IF
1232 140554 : IF (PRESENT(ks_qmmm_env)) THEN
1233 378 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1234 0 : IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1235 0 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1236 0 : DEALLOCATE (qs_env%ks_qmmm_env)
1237 : END IF
1238 : END IF
1239 378 : qs_env%ks_qmmm_env => ks_qmmm_env
1240 : END IF
1241 140554 : IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1242 6686 : IF (ASSOCIATED(qs_env%ks_env)) THEN
1243 0 : IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1244 0 : CALL qs_ks_release(qs_env%ks_env)
1245 0 : DEALLOCATE (qs_env%ks_env)
1246 : END IF
1247 : END IF
1248 6686 : qs_env%ks_env => ks_env
1249 : END IF
1250 140554 : IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1251 7058 : CALL wfi_retain(wf_history)
1252 7058 : CALL wfi_release(qs_env%wf_history)
1253 7058 : qs_env%wf_history => wf_history
1254 : END IF
1255 140554 : IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1256 5645 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1257 50 : IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1258 50 : CALL scf_env_release(qs_env%scf_env)
1259 50 : DEALLOCATE (qs_env%scf_env)
1260 : END IF
1261 : END IF
1262 5645 : qs_env%scf_env => scf_env
1263 : END IF
1264 140554 : IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1265 42 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1266 0 : IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1267 0 : CALL xas_env_release(qs_env%xas_env)
1268 0 : DEALLOCATE (qs_env%xas_env)
1269 : END IF
1270 : END IF
1271 42 : qs_env%xas_env => xas_env
1272 : END IF
1273 140554 : IF (PRESENT(mpools)) THEN
1274 0 : CALL mpools_retain(mpools)
1275 0 : CALL mpools_release(qs_env%mpools)
1276 0 : qs_env%mpools => mpools
1277 : END IF
1278 140554 : IF (PRESENT(rho_atom_set)) THEN
1279 920 : CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1280 : END IF
1281 140554 : IF (PRESENT(rho0_atom_set)) THEN
1282 0 : CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1283 : END IF
1284 140554 : IF (PRESENT(rho0_mpole)) THEN
1285 0 : CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1286 : END IF
1287 140554 : IF (PRESENT(rhoz_set)) THEN
1288 0 : CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1289 : END IF
1290 140554 : IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1291 140554 : IF (PRESENT(ecoul_1c)) THEN
1292 0 : CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1293 : END IF
1294 140554 : IF (PRESENT(input)) THEN
1295 6686 : CALL section_vals_retain(input)
1296 6686 : CALL section_vals_release(qs_env%input)
1297 6686 : qs_env%input => input
1298 : END IF
1299 140554 : IF (PRESENT(cp_ddapc_env)) THEN
1300 0 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1301 0 : IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1302 0 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1303 0 : DEALLOCATE (qs_env%cp_ddapc_env)
1304 : END IF
1305 : END IF
1306 0 : qs_env%cp_ddapc_env => cp_ddapc_env
1307 : END IF
1308 140554 : IF (PRESENT(cp_ddapc_ewald)) THEN
1309 0 : qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1310 : END IF
1311 140554 : IF (PRESENT(x_data)) qs_env%x_data => x_data
1312 140554 : IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1313 140554 : IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1314 140554 : IF (PRESENT(se_taper)) THEN
1315 998 : CALL se_taper_release(qs_env%se_taper)
1316 998 : qs_env%se_taper => se_taper
1317 : END IF
1318 140554 : IF (PRESENT(se_store_int_env)) THEN
1319 998 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1320 998 : qs_env%se_store_int_env => se_store_int_env
1321 : END IF
1322 140554 : IF (PRESENT(se_nddo_mpole)) THEN
1323 32 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1324 32 : qs_env%se_nddo_mpole => se_nddo_mpole
1325 : END IF
1326 140554 : IF (PRESENT(se_nonbond_env)) THEN
1327 32 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1328 0 : IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1329 0 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1330 0 : DEALLOCATE (qs_env%se_nonbond_env)
1331 : END IF
1332 : END IF
1333 32 : qs_env%se_nonbond_env => se_nonbond_env
1334 : END IF
1335 140554 : IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1336 140554 : IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1337 140554 : IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1338 140554 : IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1339 140554 : IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1340 140554 : IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1341 140554 : IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1342 140554 : IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1343 140554 : IF (PRESENT(WannierCentres)) qs_env%WannierCentres => WannierCentres
1344 140554 : IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1345 :
1346 : ! Resp charges
1347 140554 : IF (PRESENT(rhs)) qs_env%rhs => rhs
1348 :
1349 140554 : IF (PRESENT(force)) THEN
1350 2248 : CALL get_qs_env(qs_env, subsys=subsys)
1351 2248 : CALL qs_subsys_set(subsys, force=force)
1352 : END IF
1353 :
1354 140554 : END SUBROUTINE set_qs_env
1355 :
1356 : ! **************************************************************************************************
1357 : !> \brief allocates and intitializes a qs_env
1358 : !> \param qs_env the object to create
1359 : !> \param globenv ...
1360 : !> \par History
1361 : !> 12.2002 created [fawzi]
1362 : !> \author Fawzi Mohamed
1363 : ! **************************************************************************************************
1364 6686 : SUBROUTINE qs_env_create(qs_env, globenv)
1365 : TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1366 : TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1367 :
1368 6686 : CALL init_qs_env(qs_env, globenv=globenv)
1369 6686 : END SUBROUTINE qs_env_create
1370 :
1371 : ! **************************************************************************************************
1372 : !> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1373 : !> \param qs_env the object to release
1374 : !> \par History
1375 : !> 12.2002 created [fawzi]
1376 : !> 06.2018 polar_env added (MK)
1377 : !> \author Fawzi Mohamed
1378 : ! **************************************************************************************************
1379 6686 : SUBROUTINE qs_env_release(qs_env)
1380 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1381 :
1382 : INTEGER :: i
1383 :
1384 6686 : CALL cell_release(qs_env%super_cell)
1385 6686 : IF (ASSOCIATED(qs_env%mos)) THEN
1386 14153 : DO i = 1, SIZE(qs_env%mos)
1387 14153 : CALL deallocate_mo_set(qs_env%mos(i))
1388 : END DO
1389 6342 : DEALLOCATE (qs_env%mos)
1390 : END IF
1391 6686 : IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1392 4 : DO i = 1, SIZE(qs_env%mos_last_converged)
1393 4 : CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1394 : END DO
1395 2 : DEALLOCATE (qs_env%mos_last_converged)
1396 : END IF
1397 :
1398 6686 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1399 4491 : DO I = 1, SIZE(qs_env%mo_derivs)
1400 4491 : CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
1401 : END DO
1402 1951 : DEALLOCATE (qs_env%mo_derivs)
1403 : END IF
1404 :
1405 6686 : CALL cp_fm_release(qs_env%mo_loc_history)
1406 :
1407 6686 : IF (ASSOCIATED(qs_env%rtp)) THEN
1408 198 : CALL rt_prop_release(qs_env%rtp)
1409 198 : DEALLOCATE (qs_env%rtp)
1410 : END IF
1411 6686 : IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1412 1291 : DEALLOCATE (qs_env%outer_scf_history)
1413 1291 : qs_env%outer_scf_ihistory = 0
1414 : END IF
1415 6686 : IF (ASSOCIATED(qs_env%gradient_history)) &
1416 1291 : DEALLOCATE (qs_env%gradient_history)
1417 6686 : IF (ASSOCIATED(qs_env%variable_history)) &
1418 1291 : DEALLOCATE (qs_env%variable_history)
1419 6686 : IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1420 6686 : IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1421 6677 : CALL local_rho_set_release(qs_env%local_rho_set)
1422 : END IF
1423 6686 : IF (ASSOCIATED(qs_env%hartree_local)) THEN
1424 6677 : CALL hartree_local_release(qs_env%hartree_local)
1425 : END IF
1426 6686 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1427 6677 : CALL scf_c_release(qs_env%scf_control)
1428 6677 : DEALLOCATE (qs_env%scf_control)
1429 : END IF
1430 6686 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1431 6677 : CALL rel_c_release(qs_env%rel_control)
1432 6677 : DEALLOCATE (qs_env%rel_control)
1433 : END IF
1434 :
1435 6686 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1436 1020 : CALL linres_control_release(qs_env%linres_control)
1437 1020 : DEALLOCATE (qs_env%linres_control)
1438 : END IF
1439 :
1440 6686 : IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1441 66 : CALL almo_scf_env_release(qs_env%almo_scf_env)
1442 : END IF
1443 :
1444 6686 : IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1445 344 : CALL ls_scf_release(qs_env%ls_scf_env)
1446 : END IF
1447 6686 : IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1448 6677 : CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1449 6677 : DEALLOCATE (qs_env%molecular_scf_guess_env)
1450 : END IF
1451 :
1452 6686 : IF (ASSOCIATED(qs_env%transport_env)) THEN
1453 0 : CALL transport_env_release(qs_env%transport_env)
1454 : END IF
1455 :
1456 : !Only if do_xas_calculation
1457 6686 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1458 0 : CALL xas_env_release(qs_env%xas_env)
1459 0 : DEALLOCATE (qs_env%xas_env)
1460 : END IF
1461 6686 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1462 298 : CALL ewald_env_release(qs_env%ewald_env)
1463 298 : DEALLOCATE (qs_env%ewald_env)
1464 : END IF
1465 6686 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1466 298 : CALL ewald_pw_release(qs_env%ewald_pw)
1467 298 : DEALLOCATE (qs_env%ewald_pw)
1468 : END IF
1469 6686 : IF (ASSOCIATED(qs_env%image_matrix)) THEN
1470 10 : DEALLOCATE (qs_env%image_matrix)
1471 : END IF
1472 6686 : IF (ASSOCIATED(qs_env%ipiv)) THEN
1473 8 : DEALLOCATE (qs_env%ipiv)
1474 : END IF
1475 6686 : IF (ASSOCIATED(qs_env%image_coeff)) THEN
1476 10 : DEALLOCATE (qs_env%image_coeff)
1477 : END IF
1478 : ! ZMP
1479 6686 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1480 0 : CALL qs_rho_release(qs_env%rho_external)
1481 0 : DEALLOCATE (qs_env%rho_external)
1482 : END IF
1483 6686 : IF (ASSOCIATED(qs_env%external_vxc)) THEN
1484 0 : CALL qs_env%external_vxc%release()
1485 0 : DEALLOCATE (qs_env%external_vxc)
1486 : END IF
1487 6686 : IF (ASSOCIATED(qs_env%mask)) THEN
1488 0 : CALL qs_env%mask%release()
1489 0 : DEALLOCATE (qs_env%mask)
1490 : END IF
1491 6686 : IF (ASSOCIATED(qs_env%active_space)) THEN
1492 106 : CALL release_active_space_type(qs_env%active_space)
1493 : END IF
1494 : ! Embedding potentials if provided as input
1495 6686 : IF (qs_env%given_embed_pot) THEN
1496 2 : CALL qs_env%embed_pot%release()
1497 2 : DEALLOCATE (qs_env%embed_pot)
1498 2 : IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1499 2 : CALL qs_env%spin_embed_pot%release()
1500 2 : DEALLOCATE (qs_env%spin_embed_pot)
1501 : END IF
1502 : END IF
1503 :
1504 : ! Polarisability tensor
1505 6686 : CALL polar_env_release(qs_env%polar_env)
1506 :
1507 6686 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1508 6677 : CALL qs_charges_release(qs_env%qs_charges)
1509 6677 : DEALLOCATE (qs_env%qs_charges)
1510 : END IF
1511 6686 : IF (ASSOCIATED(qs_env%ks_env)) THEN
1512 6686 : CALL qs_ks_release(qs_env%ks_env)
1513 6686 : DEALLOCATE (qs_env%ks_env)
1514 : END IF
1515 6686 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1516 378 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1517 378 : DEALLOCATE (qs_env%ks_qmmm_env)
1518 : END IF
1519 6686 : CALL wfi_release(qs_env%wf_history)
1520 6686 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1521 5595 : CALL scf_env_release(qs_env%scf_env)
1522 5595 : DEALLOCATE (qs_env%scf_env)
1523 : END IF
1524 6686 : CALL mpools_release(qs_env%mpools)
1525 6686 : CALL section_vals_release(qs_env%input)
1526 6686 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1527 118 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1528 118 : DEALLOCATE (qs_env%cp_ddapc_env)
1529 : END IF
1530 6686 : CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1531 6686 : CALL efield_berry_release(qs_env%efield)
1532 6686 : IF (ASSOCIATED(qs_env%x_data)) THEN
1533 1182 : CALL hfx_release(qs_env%x_data)
1534 : END IF
1535 6686 : IF (ASSOCIATED(qs_env%et_coupling)) THEN
1536 10 : CALL et_coupling_release(qs_env%et_coupling)
1537 : END IF
1538 6686 : IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1539 222 : CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1540 : END IF
1541 6686 : IF (ASSOCIATED(qs_env%se_taper)) THEN
1542 998 : CALL se_taper_release(qs_env%se_taper)
1543 : END IF
1544 6686 : IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1545 998 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1546 : END IF
1547 6686 : IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1548 32 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1549 : END IF
1550 6686 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1551 32 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1552 32 : DEALLOCATE (qs_env%se_nonbond_env)
1553 : END IF
1554 6686 : IF (ASSOCIATED(qs_env%admm_env)) THEN
1555 442 : CALL admm_env_release(qs_env%admm_env)
1556 : END IF
1557 6686 : IF (ASSOCIATED(qs_env%lri_env)) THEN
1558 46 : CALL lri_env_release(qs_env%lri_env)
1559 46 : DEALLOCATE (qs_env%lri_env)
1560 : END IF
1561 6686 : IF (ASSOCIATED(qs_env%lri_density)) THEN
1562 46 : CALL lri_density_release(qs_env%lri_density)
1563 46 : DEALLOCATE (qs_env%lri_density)
1564 : END IF
1565 6686 : IF (ASSOCIATED(qs_env%harris_env)) THEN
1566 6677 : CALL harris_env_release(qs_env%harris_env)
1567 : END IF
1568 6686 : IF (ASSOCIATED(qs_env%ec_env)) THEN
1569 6677 : CALL ec_env_release(qs_env%ec_env)
1570 : END IF
1571 6686 : IF (ASSOCIATED(qs_env%exstate_env)) THEN
1572 6677 : CALL exstate_release(qs_env%exstate_env)
1573 : END IF
1574 6686 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
1575 466 : CALL mp2_env_release(qs_env%mp2_env)
1576 6058 : DEALLOCATE (qs_env%mp2_env)
1577 : NULLIFY (qs_env%mp2_env)
1578 : END IF
1579 6686 : IF (ASSOCIATED(qs_env%bs_env)) THEN
1580 34 : CALL bs_env_release(qs_env%bs_env)
1581 : END IF
1582 6686 : IF (ASSOCIATED(qs_env%kg_env)) THEN
1583 66 : CALL kg_env_release(qs_env%kg_env)
1584 : END IF
1585 :
1586 : ! dispersion
1587 6686 : CALL qs_dispersion_release(qs_env%dispersion_env)
1588 : ! gCP
1589 6686 : IF (ASSOCIATED(qs_env%gcp_env)) THEN
1590 5173 : CALL qs_gcp_release(qs_env%gcp_env)
1591 : END IF
1592 :
1593 6686 : IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1594 12 : DO i = 1, SIZE(qs_env%WannierCentres)
1595 6 : DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1596 12 : DEALLOCATE (qs_env%WannierCentres(i)%centres)
1597 : END DO
1598 6 : DEALLOCATE (qs_env%WannierCentres)
1599 : END IF
1600 : ! Resp charges
1601 6686 : IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1602 :
1603 6686 : END SUBROUTINE qs_env_release
1604 :
1605 : ! **************************************************************************************************
1606 : !> \brief releases part of the given qs_env in order to save memory
1607 : !> \param qs_env the object to release
1608 : !> \par History
1609 : !> 04.2022 created [JGH]
1610 : ! **************************************************************************************************
1611 9 : SUBROUTINE qs_env_part_release(qs_env)
1612 : TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1613 :
1614 : INTEGER :: i
1615 :
1616 9 : IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1617 0 : DO i = 1, SIZE(qs_env%mos_last_converged)
1618 0 : CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1619 : END DO
1620 0 : DEALLOCATE (qs_env%mos_last_converged)
1621 : END IF
1622 :
1623 9 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1624 0 : DO I = 1, SIZE(qs_env%mo_derivs)
1625 0 : CALL dbcsr_release_p(qs_env%mo_derivs(I)%matrix)
1626 : END DO
1627 0 : DEALLOCATE (qs_env%mo_derivs)
1628 : END IF
1629 :
1630 9 : CALL cp_fm_release(qs_env%mo_loc_history)
1631 :
1632 9 : IF (ASSOCIATED(qs_env%rtp)) THEN
1633 0 : CALL rt_prop_release(qs_env%rtp)
1634 0 : DEALLOCATE (qs_env%rtp)
1635 : END IF
1636 9 : IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1637 0 : DEALLOCATE (qs_env%outer_scf_history)
1638 0 : qs_env%outer_scf_ihistory = 0
1639 : END IF
1640 9 : IF (ASSOCIATED(qs_env%gradient_history)) &
1641 0 : DEALLOCATE (qs_env%gradient_history)
1642 9 : IF (ASSOCIATED(qs_env%variable_history)) &
1643 0 : DEALLOCATE (qs_env%variable_history)
1644 9 : IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1645 9 : IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1646 9 : CALL local_rho_set_release(qs_env%local_rho_set)
1647 : END IF
1648 9 : IF (ASSOCIATED(qs_env%hartree_local)) THEN
1649 9 : CALL hartree_local_release(qs_env%hartree_local)
1650 : END IF
1651 9 : IF (ASSOCIATED(qs_env%scf_control)) THEN
1652 9 : CALL scf_c_release(qs_env%scf_control)
1653 9 : DEALLOCATE (qs_env%scf_control)
1654 : END IF
1655 9 : IF (ASSOCIATED(qs_env%rel_control)) THEN
1656 9 : CALL rel_c_release(qs_env%rel_control)
1657 9 : DEALLOCATE (qs_env%rel_control)
1658 : END IF
1659 :
1660 9 : IF (ASSOCIATED(qs_env%linres_control)) THEN
1661 0 : CALL linres_control_release(qs_env%linres_control)
1662 0 : DEALLOCATE (qs_env%linres_control)
1663 : END IF
1664 :
1665 9 : IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1666 0 : CALL almo_scf_env_release(qs_env%almo_scf_env)
1667 : END IF
1668 :
1669 9 : IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1670 0 : CALL ls_scf_release(qs_env%ls_scf_env)
1671 : END IF
1672 9 : IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1673 9 : CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1674 9 : DEALLOCATE (qs_env%molecular_scf_guess_env)
1675 : END IF
1676 :
1677 9 : IF (ASSOCIATED(qs_env%transport_env)) THEN
1678 0 : CALL transport_env_release(qs_env%transport_env)
1679 : END IF
1680 :
1681 : !Only if do_xas_calculation
1682 9 : IF (ASSOCIATED(qs_env%xas_env)) THEN
1683 0 : CALL xas_env_release(qs_env%xas_env)
1684 0 : DEALLOCATE (qs_env%xas_env)
1685 : END IF
1686 9 : IF (ASSOCIATED(qs_env%ewald_env)) THEN
1687 0 : CALL ewald_env_release(qs_env%ewald_env)
1688 0 : DEALLOCATE (qs_env%ewald_env)
1689 : END IF
1690 9 : IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1691 0 : CALL ewald_pw_release(qs_env%ewald_pw)
1692 0 : DEALLOCATE (qs_env%ewald_pw)
1693 : END IF
1694 9 : IF (ASSOCIATED(qs_env%image_matrix)) THEN
1695 0 : DEALLOCATE (qs_env%image_matrix)
1696 : END IF
1697 9 : IF (ASSOCIATED(qs_env%ipiv)) THEN
1698 0 : DEALLOCATE (qs_env%ipiv)
1699 : END IF
1700 9 : IF (ASSOCIATED(qs_env%image_coeff)) THEN
1701 0 : DEALLOCATE (qs_env%image_coeff)
1702 : END IF
1703 : ! ZMP
1704 9 : IF (ASSOCIATED(qs_env%rho_external)) THEN
1705 0 : CALL qs_rho_release(qs_env%rho_external)
1706 0 : DEALLOCATE (qs_env%rho_external)
1707 : END IF
1708 9 : IF (ASSOCIATED(qs_env%external_vxc)) THEN
1709 0 : CALL qs_env%external_vxc%release()
1710 0 : DEALLOCATE (qs_env%external_vxc)
1711 : END IF
1712 9 : IF (ASSOCIATED(qs_env%mask)) THEN
1713 0 : CALL qs_env%mask%release()
1714 0 : DEALLOCATE (qs_env%mask)
1715 : END IF
1716 9 : IF (ASSOCIATED(qs_env%active_space)) THEN
1717 0 : CALL release_active_space_type(qs_env%active_space)
1718 : END IF
1719 : ! Embedding potentials if provided as input
1720 9 : IF (qs_env%given_embed_pot) THEN
1721 0 : CALL qs_env%embed_pot%release()
1722 0 : DEALLOCATE (qs_env%embed_pot)
1723 0 : IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1724 0 : CALL qs_env%spin_embed_pot%release()
1725 0 : DEALLOCATE (qs_env%spin_embed_pot)
1726 : END IF
1727 : END IF
1728 :
1729 : ! Polarisability tensor
1730 9 : CALL polar_env_release(qs_env%polar_env)
1731 :
1732 9 : IF (ASSOCIATED(qs_env%qs_charges)) THEN
1733 9 : CALL qs_charges_release(qs_env%qs_charges)
1734 9 : DEALLOCATE (qs_env%qs_charges)
1735 : END IF
1736 9 : CALL qs_ks_part_release(qs_env%ks_env)
1737 9 : IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1738 0 : CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1739 0 : DEALLOCATE (qs_env%ks_qmmm_env)
1740 : END IF
1741 9 : CALL wfi_release(qs_env%wf_history)
1742 9 : IF (ASSOCIATED(qs_env%scf_env)) THEN
1743 0 : CALL scf_env_release(qs_env%scf_env)
1744 0 : DEALLOCATE (qs_env%scf_env)
1745 : END IF
1746 9 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1747 0 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1748 0 : DEALLOCATE (qs_env%cp_ddapc_env)
1749 : END IF
1750 9 : CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1751 9 : CALL efield_berry_release(qs_env%efield)
1752 9 : IF (ASSOCIATED(qs_env%x_data)) THEN
1753 0 : CALL hfx_release(qs_env%x_data)
1754 : END IF
1755 9 : IF (ASSOCIATED(qs_env%et_coupling)) THEN
1756 0 : CALL et_coupling_release(qs_env%et_coupling)
1757 : END IF
1758 9 : IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1759 0 : CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1760 : END IF
1761 9 : IF (ASSOCIATED(qs_env%se_taper)) THEN
1762 0 : CALL se_taper_release(qs_env%se_taper)
1763 : END IF
1764 9 : IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1765 0 : CALL semi_empirical_si_release(qs_env%se_store_int_env)
1766 : END IF
1767 9 : IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1768 0 : CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1769 : END IF
1770 9 : IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1771 0 : CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1772 0 : DEALLOCATE (qs_env%se_nonbond_env)
1773 : END IF
1774 9 : IF (ASSOCIATED(qs_env%admm_env)) THEN
1775 0 : CALL admm_env_release(qs_env%admm_env)
1776 : END IF
1777 9 : IF (ASSOCIATED(qs_env%lri_env)) THEN
1778 0 : CALL lri_env_release(qs_env%lri_env)
1779 0 : DEALLOCATE (qs_env%lri_env)
1780 : END IF
1781 9 : IF (ASSOCIATED(qs_env%lri_density)) THEN
1782 0 : CALL lri_density_release(qs_env%lri_density)
1783 0 : DEALLOCATE (qs_env%lri_density)
1784 : END IF
1785 9 : IF (ASSOCIATED(qs_env%harris_env)) THEN
1786 9 : CALL harris_env_release(qs_env%harris_env)
1787 : END IF
1788 9 : IF (ASSOCIATED(qs_env%ec_env)) THEN
1789 9 : CALL ec_env_release(qs_env%ec_env)
1790 : END IF
1791 9 : IF (ASSOCIATED(qs_env%exstate_env)) THEN
1792 9 : CALL exstate_release(qs_env%exstate_env)
1793 : END IF
1794 9 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
1795 0 : CALL mp2_env_release(qs_env%mp2_env)
1796 0 : DEALLOCATE (qs_env%mp2_env)
1797 : NULLIFY (qs_env%mp2_env)
1798 : END IF
1799 9 : IF (ASSOCIATED(qs_env%kg_env)) THEN
1800 0 : CALL kg_env_release(qs_env%kg_env)
1801 : END IF
1802 :
1803 : ! dispersion
1804 9 : CALL qs_dispersion_release(qs_env%dispersion_env)
1805 : ! gCP
1806 9 : IF (ASSOCIATED(qs_env%gcp_env)) THEN
1807 9 : CALL qs_gcp_release(qs_env%gcp_env)
1808 : END IF
1809 :
1810 9 : IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1811 0 : DO i = 1, SIZE(qs_env%WannierCentres)
1812 0 : DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1813 0 : DEALLOCATE (qs_env%WannierCentres(i)%centres)
1814 : END DO
1815 0 : DEALLOCATE (qs_env%WannierCentres)
1816 : END IF
1817 : ! Resp charges
1818 9 : IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1819 :
1820 9 : END SUBROUTINE qs_env_part_release
1821 :
1822 0 : END MODULE qs_environment_types
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