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qs_environment_types.F
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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! **************************************************************************************************
14MODULE 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_native_grid_cache, ONLY: native_grid_cache_type,&
128 release_native_grid_cache
129 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
130 USE qs_oce_types, ONLY: deallocate_oce_set,&
131 oce_matrix_type
132 USE qs_period_efield_types, ONLY: efield_berry_release,&
133 efield_berry_type
134 USE qs_rho0_types, ONLY: rho0_atom_type,&
135 rho0_mpole_type
136 USE qs_rho_atom_types, ONLY: rho_atom_type
137 USE qs_rho_types, ONLY: qs_rho_p_type,&
138 qs_rho_release,&
139 qs_rho_type
140 USE qs_scf_types, ONLY: qs_scf_env_type,&
141 scf_env_release
142 USE qs_subsys_types, ONLY: qs_subsys_set,&
143 qs_subsys_type
144 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
145 wfi_release,&
146 wfi_retain
147 USE rel_control_types, ONLY: rel_c_release,&
148 rel_control_type
149 USE rt_propagation_types, ONLY: rt_prop_release,&
150 rt_prop_type
151 USE scf_control_types, ONLY: scf_c_release,&
152 scf_control_type
153 USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
154 nddo_mpole_type
155 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
156 semi_empirical_si_type
157 USE semi_empirical_types, ONLY: se_taper_release,&
158 se_taper_type
159 USE task_list_types, ONLY: task_list_type
160 USE tblite_types, ONLY: deallocate_tblite_type,&
161 tblite_type
162 USE transport_env_types, ONLY: transport_env_release,&
163 transport_env_type
164 USE virial_types, ONLY: virial_type
165 USE wannier_states_types, ONLY: wannier_centres_type
166 USE xas_env_types, ONLY: xas_env_release,&
167 xas_environment_type
168 USE xc_gauxc_cache, ONLY: cp_gauxc_cache_type,&
169 gauxc_cache_release
170#include "./base/base_uses.f90"
171
172 IMPLICIT NONE
173
174 PRIVATE
175
176 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
177
178 ! Public data types
179
180 PUBLIC :: qs_environment_type
181
182 ! Public subroutines
183
184 PUBLIC :: get_qs_env, &
185 qs_env_create, &
186 qs_env_release, &
187 qs_env_part_release, &
188 set_qs_env
189
190! **************************************************************************************************
191!> \param local_rho_set contains the atomic, compensations and core densities
192!> and the local parts of the xc terms
193!> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
194!> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
195!> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
196!> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
197!> \param xas_env temporary information for xas calculation
198!> \param dftb_potential pair potentials for use with DFTB
199!> \param dispersion_env environment for use with QS dispersion
200!>
201!> compatibility get (things that you should get from the subsys):
202!> \param atomic_kind_set array with infos about the species (atomic_kinds)
203!> present in the system
204!> \param particle_set info on the atoms you simulate, pos,...
205!> \param local_particles which particles ar local to this processor
206!> new:
207!> \param local_molecules which molecules are local to this processor
208!> \param molecule_kind_set description of the molecule kinds
209!> \param molecule_set all the molecule description
210!> \param rtp all data needed for real time propagation
211!> \param x contains data used in Hartree-Fock-Exchange calculations
212!> \param task_list the list of tasks used in collocate and integrate
213!> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
214!> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
215!> \param molecular_scf_guess_env contains inforamation about and results of claculations
216!> on separate molecules
217!> \par History
218!> 11.2002 added doc and attribute description [fawzi]
219!> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
220!> 06.2018 polar_env added (MK)
221!> \author Matthias Krack & fawzi
222! **************************************************************************************************
223
224 TYPE qs_environment_type
225 LOGICAL :: qmmm = .false., qmmm_periodic = .false.
226 LOGICAL :: mimic = .false.
227 LOGICAL :: requires_mo_derivs = .false.
228 LOGICAL :: requires_matrix_vxc = .false.
229 LOGICAL :: has_unit_metric = .false.
230 LOGICAL :: run_rtp = .false.
231 LOGICAL :: linres_run = .false.
232 LOGICAL :: calc_image_preconditioner = .false.
233 LOGICAL :: do_transport = .false.
234 LOGICAL :: single_point_run = .false.
235 ! Set only by the standalone single-point driver, not by library callers.
236 LOGICAL :: skip_wf_history = .false.
237 LOGICAL :: given_embed_pot = .false.
238 LOGICAL :: energy_correction = .false.
239 LOGICAL :: harris_method = .false.
240 LOGICAL :: do_rixs = .false.
241 REAL(kind=dp) :: sim_time = -1.0_dp
242 REAL(kind=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
243 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix => null()
244 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff => null()
245 INTEGER, DIMENSION(:), POINTER :: ipiv => null()
246 INTEGER :: sim_step = -1
247 TYPE(ls_scf_env_type), POINTER :: ls_scf_env => null()
248 TYPE(almo_scf_env_type), POINTER :: almo_scf_env => null()
249 TYPE(transport_env_type), POINTER :: transport_env => null()
250 TYPE(cell_type), POINTER :: super_cell => null()
251 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => null()
252 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => null()
253 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => null()
254 TYPE(scf_control_type), POINTER :: scf_control => null()
255 TYPE(rel_control_type), POINTER :: rel_control => null()
256 ! ZMP adding variables
257 TYPE(qs_rho_type), POINTER :: rho_external => null()
258 TYPE(pw_r3d_rs_type), POINTER :: external_vxc => null()
259 TYPE(pw_r3d_rs_type), POINTER :: mask => null()
260 TYPE(qs_charges_type), POINTER :: qs_charges => null()
261 TYPE(qs_ks_env_type), POINTER :: ks_env => null()
262 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => null()
263 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => null()
264 TYPE(qs_wf_history_type), POINTER :: wf_history => null()
265 TYPE(qs_scf_env_type), POINTER :: scf_env => null()
266 LOGICAL :: scf_convergence_available = .false., scf_converged = .false.
267 TYPE(qs_matrix_pools_type), POINTER :: mpools => null()
268 TYPE(oce_matrix_type), POINTER :: oce => null()
269 TYPE(local_rho_type), POINTER :: local_rho_set => null()
270 TYPE(hartree_local_type), POINTER :: hartree_local => null()
271 TYPE(section_vals_type), POINTER :: input => null()
272 TYPE(linres_control_type), POINTER :: linres_control => null()
273 TYPE(xas_environment_type), POINTER :: xas_env => null()
274 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => null()
275 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => null()
276 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history => null()
277 INTEGER :: outer_scf_ihistory = -1
278 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history => null(), &
279 variable_history => null()
280 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
281 TYPE(et_coupling_type), POINTER :: et_coupling => null()
282 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => null()
283 TYPE(admm_type), POINTER :: admm_env => null()
284 TYPE(active_space_type), POINTER :: active_space => null()
285 ! LRI
286 TYPE(lri_environment_type), POINTER :: lri_env => null()
287 TYPE(lri_density_type), POINTER :: lri_density => null()
288 ! Harris model
289 TYPE(harris_type), POINTER :: harris_env => null()
290 ! Energy correction
291 TYPE(energy_correction_type), POINTER :: ec_env => null()
292 ! Excited States
293 LOGICAL :: excited_state = .false.
294 TYPE(excited_energy_type), POINTER :: exstate_env => null()
295 ! Empirical dispersion
296 TYPE(qs_dispersion_type), POINTER :: dispersion_env => null()
297 ! Empirical geometrical BSSE correction
298 TYPE(qs_gcp_type), POINTER :: gcp_env => null()
299 ! Semi-empirical and DFTB types
300 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
301 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
302 ! Semi-empirical types
303 TYPE(se_taper_type), POINTER :: se_taper => null()
304 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => null()
305 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => null()
306 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => null()
307 TYPE(rt_prop_type), POINTER :: rtp => null()
308 TYPE(efield_berry_type), POINTER :: efield => null()
309 ! a history for the broyden ot
310 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
311 TYPE(mp2_type), POINTER :: mp2_env => null()
312 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
313 TYPE(kg_environment_type), POINTER :: kg_env => null()
314 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
315 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
316 ! Subsystem densities
317 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => null()
318 ! Embedding potential
319 TYPE(pw_r3d_rs_type), POINTER :: embed_pot => null()
320 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => null()
321 ! Polarizability tensor
322 TYPE(polar_env_type), POINTER :: polar_env => null()
323 ! EEQ charges
324 REAL(kind=dp), DIMENSION(:), POINTER :: eeq => null()
325 ! Resp charges
326 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
327 REAL(kind=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
328 ! Plane-averaged Hartree potential (incl. dipole correction) just below/above the dipole
329 ! correction reference plane, i.e. the vacuum level on either side of the slab
330 REAL(kind=dp) :: vacuum_level_below = 0.0_dp, vacuum_level_above = 0.0_dp
331 ! Position of the dipole correction reference plane [Angstrom]
332 REAL(kind=dp) :: surface_dipole_ref_pos = 0.0_dp
333 LOGICAL :: surface_dipole_switch_off = .false.
334 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => null()
335 ! tblite
336 TYPE(tblite_type), POINTER :: tb_tblite => null()
337 TYPE(cp_gauxc_cache_type), POINTER :: gauxc_cache => null()
338 TYPE(native_grid_cache_type) :: native_grid_cache
339 END TYPE qs_environment_type
340
341CONTAINS
342
343! **************************************************************************************************
344!> \brief Get the QUICKSTEP environment.
345!> \param qs_env ...
346!> \param atomic_kind_set ...
347!> \param qs_kind_set ...
348!> \param cell ...
349!> \param super_cell ...
350!> \param cell_ref ...
351!> \param use_ref_cell ...
352!> \param kpoints ...
353!> \param dft_control ...
354!> \param mos ...
355!> \param sab_orb ...
356!> \param sab_all ...
357!> \param qmmm ...
358!> \param qmmm_periodic ...
359!> \param mimic ...
360!> \param sac_ae ...
361!> \param sac_ppl ...
362!> \param sac_lri ...
363!> \param sap_ppnl ...
364!> \param sab_vdw ...
365!> \param sab_scp ...
366!> \param sap_oce ...
367!> \param sab_lrc ...
368!> \param sab_se ...
369!> \param sab_xtbe ...
370!> \param sab_tbe ...
371!> \param sab_core ...
372!> \param sab_xb ...
373!> \param sab_xtb_pp ...
374!> \param sab_xtb_nonbond ...
375!> \param sab_almo ...
376!> \param sab_kp ...
377!> \param sab_kp_nosym ...
378!> \param sab_cneo ...
379!> \param particle_set ...
380!> \param energy ...
381!> \param force ...
382!> \param matrix_h ...
383!> \param matrix_h_im ...
384!> \param matrix_ks ...
385!> \param matrix_ks_im ...
386!> \param matrix_vxc ...
387!> \param run_rtp ...
388!> \param rtp ...
389!> \param matrix_h_kp ...
390!> \param matrix_h_im_kp ...
391!> \param matrix_ks_kp ...
392!> \param matrix_ks_im_kp ...
393!> \param matrix_vxc_kp ...
394!> \param kinetic_kp ...
395!> \param matrix_s_kp ...
396!> \param matrix_w_kp ...
397!> \param matrix_s_RI_aux_kp ...
398!> \param matrix_s ...
399!> \param matrix_s_RI_aux ...
400!> \param matrix_w ...
401!> \param matrix_p_mp2 ...
402!> \param matrix_p_mp2_admm ...
403!> \param matrix_vhxc ...
404!> \param rho ...
405!> \param rho_xc ...
406!> \param pw_env ...
407!> \param ewald_env ...
408!> \param ewald_pw ...
409!> \param active_space ...
410!> \param mpools ...
411!> \param input ...
412!> \param para_env ...
413!> \param blacs_env ...
414!> \param scf_control ...
415!> \param rel_control ...
416!> \param kinetic ...
417!> \param qs_charges ...
418!> \param vppl ...
419!> \param xcint_weights ...
420!> \param rho_core ...
421!> \param rho_nlcc ...
422!> \param rho_nlcc_g ...
423!> \param ks_env ...
424!> \param ks_qmmm_env ...
425!> \param wf_history ...
426!> \param scf_env ...
427!> \param local_particles ...
428!> \param local_molecules ...
429!> \param distribution_2d ...
430!> \param dbcsr_dist ...
431!> \param molecule_kind_set ...
432!> \param molecule_set ...
433!> \param subsys ...
434!> \param cp_subsys ...
435!> \param oce ...
436!> \param local_rho_set ...
437!> \param rho_atom_set ...
438!> \param task_list ...
439!> \param task_list_soft ...
440!> \param rho0_atom_set ...
441!> \param rho0_mpole ...
442!> \param rhoz_set ...
443!> \param rhoz_cneo_set ...
444!> \param ecoul_1c ...
445!> \param rho0_s_rs ...
446!> \param rho0_s_gs ...
447!> \param rhoz_cneo_s_rs ...
448!> \param rhoz_cneo_s_gs ...
449!> \param do_kpoints ...
450!> \param has_unit_metric ...
451!> \param requires_mo_derivs ...
452!> \param mo_derivs ...
453!> \param mo_loc_history ...
454!> \param nkind ...
455!> \param natom ...
456!> \param nelectron_total ...
457!> \param nelectron_spin ...
458!> \param efield ...
459!> \param neighbor_list_id ...
460!> \param linres_control ...
461!> \param xas_env ...
462!> \param virial ...
463!> \param cp_ddapc_env ...
464!> \param cp_ddapc_ewald ...
465!> \param outer_scf_history ...
466!> \param outer_scf_ihistory ...
467!> \param x_data ...
468!> \param et_coupling ...
469!> \param dftb_potential ...
470!> \param results ...
471!> \param se_taper ...
472!> \param se_store_int_env ...
473!> \param se_nddo_mpole ...
474!> \param se_nonbond_env ...
475!> \param admm_env ...
476!> \param lri_env ...
477!> \param lri_density ...
478!> \param exstate_env ...
479!> \param ec_env ...
480!> \param harris_env ...
481!> \param dispersion_env ...
482!> \param gcp_env ...
483!> \param vee ...
484!> \param rho_external ...
485!> \param external_vxc ...
486!> \param mask ...
487!> \param mp2_env ...
488!> \param bs_env ...
489!> \param kg_env ...
490!> \param WannierCentres ...
491!> \param atprop ...
492!> \param ls_scf_env ...
493!> \param do_transport ...
494!> \param transport_env ...
495!> \param v_hartree_rspace ...
496!> \param s_mstruct_changed ...
497!> \param rho_changed ...
498!> \param potential_changed ...
499!> \param forces_up_to_date ...
500!> \param mscfg_env ...
501!> \param almo_scf_env ...
502!> \param gradient_history ...
503!> \param variable_history ...
504!> \param embed_pot ...
505!> \param spin_embed_pot ...
506!> \param polar_env ...
507!> \param mos_last_converged ... [SGh]
508!> \param eeq ...
509!> \param rhs ...
510!> \param do_rixs ...
511!> \param tb_tblite ...
512!> \date 23.01.2002
513!> \author MK
514!> \version 1.0
515! **************************************************************************************************
516 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
517 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, &
518 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
519 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
520 sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, &
521 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
522 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
523 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
524 matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, &
525 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
526 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
527 vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, &
528 ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
529 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
530 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
531 task_list, task_list_soft, &
532 rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, &
533 rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, &
534 do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
535 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
536 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
537 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
538 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
539 lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
540 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
541 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
542 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
543 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
544 eeq, rhs, do_rixs, tb_tblite)
545
546 TYPE(qs_environment_type), INTENT(IN) :: qs_env
547 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
548 POINTER :: atomic_kind_set
549 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
550 POINTER :: qs_kind_set
551 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
552 LOGICAL, OPTIONAL :: use_ref_cell
553 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
554 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
555 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
556 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
557 OPTIONAL, POINTER :: sab_orb, sab_all
558 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
559 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
560 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
561 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo
562 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
563 POINTER :: particle_set
564 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
565 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
566 POINTER :: force
567 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
568 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
569 matrix_ks_im, matrix_vxc
570 LOGICAL, OPTIONAL :: run_rtp
571 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
572 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
573 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
574 matrix_s_ri_aux_kp
575 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
576 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
577 matrix_p_mp2, matrix_p_mp2_admm, &
578 matrix_vhxc
579 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
580 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
581 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
582 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
583 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
584 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
585 TYPE(section_vals_type), OPTIONAL, POINTER :: input
586 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
587 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
588 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
589 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
590 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
591 POINTER :: kinetic
592 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
593 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl, xcint_weights
594 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
595 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
596 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
597 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
598 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
599 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
600 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
601 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
602 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
603 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
604 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
605 POINTER :: molecule_kind_set
606 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
607 POINTER :: molecule_set
608 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
609 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
610 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
611 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
612 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
613 POINTER :: rho_atom_set
614 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
615 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
616 POINTER :: rho0_atom_set
617 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
618 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
619 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
620 POINTER :: rhoz_cneo_set
621 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
622 POINTER :: ecoul_1c
623 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
624 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
625 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rhoz_cneo_s_rs
626 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rhoz_cneo_s_gs
627 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
628 requires_mo_derivs
629 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
630 POINTER :: mo_derivs
631 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
632 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
633 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
634 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
635 INTEGER, OPTIONAL :: neighbor_list_id
636 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
637 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
638 TYPE(virial_type), OPTIONAL, POINTER :: virial
639 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
640 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
641 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
642 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
643 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
644 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
645 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
646 OPTIONAL, POINTER :: dftb_potential
647 TYPE(cp_result_type), OPTIONAL, POINTER :: results
648 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
649 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
650 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
651 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
652 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
653 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
654 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
655 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
656 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
657 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
658 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
659 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
660 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
661 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
662 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
663 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
664 TYPE(post_scf_bandstructure_type), OPTIONAL, &
665 POINTER :: bs_env
666 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
667 TYPE(wannier_centres_type), DIMENSION(:), &
668 OPTIONAL, POINTER :: wanniercentres
669 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
670 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
671 LOGICAL, OPTIONAL :: do_transport
672 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
673 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
674 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
675 potential_changed, forces_up_to_date
676 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
677 POINTER :: mscfg_env
678 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
679 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
680 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
681 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
682 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
683 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
684 LOGICAL, OPTIONAL :: do_rixs
685 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
686
687 TYPE(rho0_mpole_type), POINTER :: rho0_m
688
689 NULLIFY (rho0_m)
690 cpassert(ASSOCIATED(qs_env%ks_env))
691
692 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
693 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
694 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
695 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
696 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
697 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
698 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
699 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
700 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
701 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
702 IF (PRESENT(mimic)) mimic = qs_env%mimic
703 IF (PRESENT(mos)) mos => qs_env%mos
704 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
705 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
706 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
707 IF (PRESENT(mpools)) mpools => qs_env%mpools
708 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
709 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
710 ! ZMP pointing vectors
711 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
712 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
713 IF (PRESENT(mask)) mask => qs_env%mask
714 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
715 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
716 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
717 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
718 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
719 IF (PRESENT(oce)) oce => qs_env%oce
720 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
721 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
722 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
723 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
724 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
725 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
726 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
727 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
728 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
729 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
730 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
731 IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
732 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
733 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
734 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
735 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
736 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
737 IF (PRESENT(rtp)) rtp => qs_env%rtp
738 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
739 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
740 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
741 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
742 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
743 IF (PRESENT(active_space)) active_space => qs_env%active_space
744 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
745 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
746
747 ! Embedding potential
748 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
749 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
750
751 ! Polarisability tensor
752 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
753
754 ! EEQ charges
755 IF (PRESENT(eeq)) eeq => qs_env%eeq
756
757 ! Resp charges
758 IF (PRESENT(rhs)) rhs => qs_env%rhs
759
760 IF (PRESENT(local_rho_set)) THEN
761 local_rho_set => qs_env%local_rho_set
762 END IF
763 IF (PRESENT(rho_atom_set)) THEN
764 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
765 END IF
766 IF (PRESENT(rho0_atom_set)) THEN
767 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
768 END IF
769 IF (PRESENT(rho0_mpole)) THEN
770 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
771 END IF
772 IF (PRESENT(rhoz_set)) THEN
773 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
774 END IF
775 IF (PRESENT(rhoz_cneo_set)) THEN
776 CALL get_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
777 END IF
778 IF (PRESENT(ecoul_1c)) THEN
779 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
780 END IF
781 IF (PRESENT(rho0_s_rs)) THEN
782 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
783 IF (ASSOCIATED(rho0_m)) THEN
784 rho0_s_rs => rho0_m%rho0_s_rs
785 END IF
786 END IF
787 IF (PRESENT(rho0_s_gs)) THEN
788 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
789 IF (ASSOCIATED(rho0_m)) THEN
790 rho0_s_gs => rho0_m%rho0_s_gs
791 END IF
792 END IF
793 IF (PRESENT(rhoz_cneo_s_rs)) THEN
794 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
795 IF (ASSOCIATED(rho0_m)) THEN
796 rhoz_cneo_s_rs => rho0_m%rhoz_cneo_s_rs
797 END IF
798 END IF
799 IF (PRESENT(rhoz_cneo_s_gs)) THEN
800 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
801 IF (ASSOCIATED(rho0_m)) THEN
802 rhoz_cneo_s_gs => rho0_m%rhoz_cneo_s_gs
803 END IF
804 END IF
805
806 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
807 IF (PRESENT(input)) input => qs_env%input
808 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
809 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
810 IF (PRESENT(x_data)) x_data => qs_env%x_data
811 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
812 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
813 IF (PRESENT(efield)) efield => qs_env%efield
814 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
815
816 CALL get_ks_env(qs_env%ks_env, &
817 v_hartree_rspace=v_hartree_rspace, &
818 s_mstruct_changed=s_mstruct_changed, &
819 rho_changed=rho_changed, &
820 potential_changed=potential_changed, &
821 forces_up_to_date=forces_up_to_date, &
822 matrix_h=matrix_h, &
823 matrix_h_im=matrix_h_im, &
824 matrix_ks=matrix_ks, &
825 matrix_ks_im=matrix_ks_im, &
826 matrix_vxc=matrix_vxc, &
827 kinetic=kinetic, &
828 matrix_s=matrix_s, &
829 matrix_s_ri_aux=matrix_s_ri_aux, &
830 matrix_ks_im_kp=matrix_ks_im_kp, &
831 matrix_w=matrix_w, &
832 matrix_p_mp2=matrix_p_mp2, &
833 matrix_p_mp2_admm=matrix_p_mp2_admm, &
834 matrix_vhxc=matrix_vhxc, &
835 matrix_h_kp=matrix_h_kp, &
836 matrix_h_im_kp=matrix_h_im_kp, &
837 matrix_ks_kp=matrix_ks_kp, &
838 matrix_vxc_kp=matrix_vxc_kp, &
839 kinetic_kp=kinetic_kp, &
840 matrix_s_kp=matrix_s_kp, &
841 matrix_w_kp=matrix_w_kp, &
842 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
843 rho=rho, &
844 rho_xc=rho_xc, &
845 xcint_weights=xcint_weights, &
846 rho_core=rho_core, &
847 rho_nlcc=rho_nlcc, &
848 rho_nlcc_g=rho_nlcc_g, &
849 vppl=vppl, &
850 vee=vee, &
851 neighbor_list_id=neighbor_list_id, &
852 sab_orb=sab_orb, &
853 sab_all=sab_all, &
854 sab_scp=sab_scp, &
855 sab_vdw=sab_vdw, &
856 sac_ae=sac_ae, &
857 sac_ppl=sac_ppl, &
858 sac_lri=sac_lri, &
859 sap_ppnl=sap_ppnl, &
860 sap_oce=sap_oce, &
861 sab_se=sab_se, &
862 sab_lrc=sab_lrc, &
863 sab_tbe=sab_tbe, &
864 sab_xtbe=sab_xtbe, &
865 sab_core=sab_core, &
866 sab_xb=sab_xb, &
867 sab_xtb_pp=sab_xtb_pp, &
868 sab_xtb_nonbond=sab_xtb_nonbond, &
869 sab_almo=sab_almo, &
870 sab_kp=sab_kp, &
871 sab_kp_nosym=sab_kp_nosym, &
872 sab_cneo=sab_cneo, &
873 task_list=task_list, &
874 task_list_soft=task_list_soft, &
875 kpoints=kpoints, &
876 do_kpoints=do_kpoints, &
877 local_molecules=local_molecules, &
878 local_particles=local_particles, &
879 atprop=atprop, &
880 virial=virial, &
881 results=results, &
882 cell=cell, &
883 cell_ref=cell_ref, &
884 use_ref_cell=use_ref_cell, &
885 energy=energy, &
886 force=force, &
887 qs_kind_set=qs_kind_set, &
888 subsys=subsys, &
889 cp_subsys=cp_subsys, &
890 atomic_kind_set=atomic_kind_set, &
891 particle_set=particle_set, &
892 molecule_kind_set=molecule_kind_set, &
893 molecule_set=molecule_set, &
894 natom=natom, &
895 nkind=nkind, &
896 dft_control=dft_control, &
897 dbcsr_dist=dbcsr_dist, &
898 distribution_2d=distribution_2d, &
899 pw_env=pw_env, &
900 para_env=para_env, &
901 blacs_env=blacs_env, &
902 nelectron_total=nelectron_total, &
903 nelectron_spin=nelectron_spin)
904
905 IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
906
907 END SUBROUTINE get_qs_env
908
909! **************************************************************************************************
910!> \brief Initialise the QUICKSTEP environment.
911!> \param qs_env ...
912!> \param globenv ...
913!> \date 25.01.2002
914!> \author MK
915!> \version 1.0
916! **************************************************************************************************
917 SUBROUTINE init_qs_env(qs_env, globenv)
918
919 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
920 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
921
922 NULLIFY (qs_env%ls_scf_env)
923 NULLIFY (qs_env%almo_scf_env)
924 NULLIFY (qs_env%transport_env)
925 NULLIFY (qs_env%image_matrix)
926 NULLIFY (qs_env%ipiv)
927 NULLIFY (qs_env%image_coeff)
928 NULLIFY (qs_env%super_cell)
929 NULLIFY (qs_env%mos)
930 NULLIFY (qs_env%mos_last_converged)
931 NULLIFY (qs_env%mpools)
932 NULLIFY (qs_env%ewald_env)
933 NULLIFY (qs_env%ewald_pw)
934 NULLIFY (qs_env%scf_control)
935 NULLIFY (qs_env%rel_control)
936 NULLIFY (qs_env%qs_charges)
937 ! ZMP initializing arrays
938 NULLIFY (qs_env%rho_external)
939 NULLIFY (qs_env%external_vxc)
940 NULLIFY (qs_env%mask)
941 ! Embedding potential
942 NULLIFY (qs_env%embed_pot)
943 NULLIFY (qs_env%spin_embed_pot)
944
945 ! Polarisability tensor
946 NULLIFY (qs_env%polar_env)
947
948 NULLIFY (qs_env%ks_env)
949 NULLIFY (qs_env%ks_qmmm_env)
950 NULLIFY (qs_env%wf_history)
951 NULLIFY (qs_env%scf_env)
952 NULLIFY (qs_env%oce)
953 NULLIFY (qs_env%local_rho_set)
954 NULLIFY (qs_env%hartree_local)
955 NULLIFY (qs_env%input)
956 NULLIFY (qs_env%linres_control)
957 NULLIFY (qs_env%xas_env)
958 NULLIFY (qs_env%cp_ddapc_env)
959 NULLIFY (qs_env%cp_ddapc_ewald)
960 NULLIFY (qs_env%outer_scf_history)
961 NULLIFY (qs_env%gradient_history)
962 NULLIFY (qs_env%variable_history)
963 NULLIFY (qs_env%x_data)
964 NULLIFY (qs_env%et_coupling)
965 NULLIFY (qs_env%dftb_potential)
966 NULLIFY (qs_env%active_space)
967
968 NULLIFY (qs_env%se_taper)
969 NULLIFY (qs_env%se_store_int_env)
970 NULLIFY (qs_env%se_nddo_mpole)
971 NULLIFY (qs_env%se_nonbond_env)
972 NULLIFY (qs_env%admm_env)
973 NULLIFY (qs_env%efield)
974 NULLIFY (qs_env%lri_env)
975 NULLIFY (qs_env%harris_env)
976 NULLIFY (qs_env%ec_env)
977 NULLIFY (qs_env%exstate_env)
978 NULLIFY (qs_env%lri_density)
979 NULLIFY (qs_env%gcp_env)
980 NULLIFY (qs_env%rtp)
981 NULLIFY (qs_env%mp2_env)
982 NULLIFY (qs_env%bs_env)
983 NULLIFY (qs_env%kg_env)
984 NULLIFY (qs_env%WannierCentres)
985
986 qs_env%outer_scf_ihistory = 0
987 qs_env%broyden_adaptive_sigma = -1.0_dp
988
989 CALL local_rho_set_create(qs_env%local_rho_set)
990 CALL hartree_local_create(qs_env%hartree_local)
991 qs_env%run_rtp = .false.
992 qs_env%linres_run = .false.
993 qs_env%single_point_run = .false.
994 qs_env%skip_wf_history = .false.
995 qs_env%qmmm = .false.
996 qs_env%qmmm_periodic = .false.
997 qs_env%mimic = .false.
998 qs_env%requires_mo_derivs = .false.
999 qs_env%requires_matrix_vxc = .false.
1000 qs_env%has_unit_metric = .false.
1001 qs_env%calc_image_preconditioner = .true.
1002 qs_env%do_transport = .false.
1003 qs_env%given_embed_pot = .false.
1004 qs_env%do_rixs = .false.
1005 IF (PRESENT(globenv)) THEN
1006 qs_env%target_time = globenv%cp2k_target_time
1007 qs_env%start_time = globenv%cp2k_start_time
1008 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
1009 globenv%run_type_id == energy_force_run)
1010 ELSE
1011 qs_env%target_time = 0.0_dp
1012 qs_env%start_time = 0.0_dp
1013 END IF
1014
1015 qs_env%sim_time = 0._dp
1016 qs_env%sim_step = 0
1017
1018 qs_env%total_zeff_corr = 0.0_dp
1019 qs_env%surface_dipole_moment = 0.0_dp
1020 qs_env%vacuum_level_below = 0.0_dp
1021 qs_env%vacuum_level_above = 0.0_dp
1022 qs_env%surface_dipole_ref_pos = 0.0_dp
1023 qs_env%surface_dipole_switch_off = .false.
1024
1025 ! Zero all variables containing results
1026 NULLIFY (qs_env%mo_derivs)
1027 NULLIFY (qs_env%mo_loc_history)
1028
1029 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
1030
1031 NULLIFY (qs_env%tb_tblite)
1032 NULLIFY (qs_env%gauxc_cache)
1033
1034 END SUBROUTINE init_qs_env
1035
1036! **************************************************************************************************
1037!> \brief Set the QUICKSTEP environment.
1038!> \param qs_env ...
1039!> \param super_cell ...
1040!> \param mos ...
1041!> \param qmmm ...
1042!> \param qmmm_periodic ...
1043!> \param mimic ...
1044!> \param ewald_env ...
1045!> \param ewald_pw ...
1046!> \param mpools ...
1047!> \param rho_external ...
1048!> \param external_vxc ...
1049!> \param mask ...
1050!> \param scf_control ...
1051!> \param rel_control ...
1052!> \param qs_charges ...
1053!> \param ks_env ...
1054!> \param ks_qmmm_env ...
1055!> \param wf_history ...
1056!> \param scf_env ...
1057!> \param active_space ...
1058!> \param input ...
1059!> \param oce ...
1060!> \param rho_atom_set ...
1061!> \param rho0_atom_set ...
1062!> \param rho0_mpole ...
1063!> \param run_rtp ...
1064!> \param rtp ...
1065!> \param rhoz_set ...
1066!> \param rhoz_tot ...
1067!> \param ecoul_1c ...
1068!> \param has_unit_metric ...
1069!> \param requires_mo_derivs ...
1070!> \param mo_derivs ...
1071!> \param mo_loc_history ...
1072!> \param efield ...
1073!> \param rhoz_cneo_set ...
1074!> \param linres_control ...
1075!> \param xas_env ...
1076!> \param cp_ddapc_env ...
1077!> \param cp_ddapc_ewald ...
1078!> \param outer_scf_history ...
1079!> \param outer_scf_ihistory ...
1080!> \param x_data ...
1081!> \param et_coupling ...
1082!> \param dftb_potential ...
1083!> \param se_taper ...
1084!> \param se_store_int_env ...
1085!> \param se_nddo_mpole ...
1086!> \param se_nonbond_env ...
1087!> \param admm_env ...
1088!> \param ls_scf_env ...
1089!> \param do_transport ...
1090!> \param transport_env ...
1091!> \param lri_env ...
1092!> \param lri_density ...
1093!> \param exstate_env ...
1094!> \param ec_env ...
1095!> \param dispersion_env ...
1096!> \param harris_env ...
1097!> \param gcp_env ...
1098!> \param mp2_env ...
1099!> \param bs_env ...
1100!> \param kg_env ...
1101!> \param force ...
1102!> \param kpoints ...
1103!> \param WannierCentres ...
1104!> \param almo_scf_env ...
1105!> \param gradient_history ...
1106!> \param variable_history ...
1107!> \param embed_pot ...
1108!> \param spin_embed_pot ...
1109!> \param polar_env ...
1110!> \param mos_last_converged ... [SGh]
1111!> \param eeq ...
1112!> \param rhs ...
1113!> \param do_rixs ...
1114!> \param tb_tblite ...
1115!> \date 23.01.2002
1116!> \author MK
1117!> \version 1.0
1118! **************************************************************************************************
1119 SUBROUTINE set_qs_env(qs_env, super_cell, &
1120 mos, qmmm, qmmm_periodic, mimic, &
1121 ewald_env, ewald_pw, mpools, &
1122 rho_external, external_vxc, mask, &
1123 scf_control, rel_control, qs_charges, ks_env, &
1124 ks_qmmm_env, wf_history, scf_env, active_space, &
1125 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1126 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1127 mo_loc_history, efield, rhoz_cneo_set, &
1128 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1129 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1130 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1131 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1132 harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1133 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1134 spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
1135
1136 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1137 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1138 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1139 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
1140 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1141 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1142 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1143 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1144 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1145 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1146 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1147 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1148 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1149 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1150 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1151 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1152 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1153 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1154 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1155 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1156 POINTER :: rho_atom_set
1157 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1158 POINTER :: rho0_atom_set
1159 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1160 LOGICAL, OPTIONAL :: run_rtp
1161 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1162 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1163 REAL(dp), OPTIONAL :: rhoz_tot
1164 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1165 POINTER :: ecoul_1c
1166 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1167 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1168 POINTER :: mo_derivs
1169 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1170 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1171 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
1172 POINTER :: rhoz_cneo_set
1173 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1174 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1175 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1176 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1177 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1178 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1179 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1180 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1181 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1182 OPTIONAL, POINTER :: dftb_potential
1183 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1184 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1185 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1186 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1187 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1188 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1189 LOGICAL, OPTIONAL :: do_transport
1190 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1191 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1192 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1193 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1194 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1195 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1196 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1197 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1198 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1199 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1200 POINTER :: bs_env
1201 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1202 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1203 POINTER :: force
1204 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1205 TYPE(wannier_centres_type), DIMENSION(:), &
1206 OPTIONAL, POINTER :: wanniercentres
1207 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1208 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1209 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1210 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1211 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1212 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1213 LOGICAL, OPTIONAL :: do_rixs
1214 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1215
1216 TYPE(qs_subsys_type), POINTER :: subsys
1217
1218 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1219 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1220 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1221 IF (PRESENT(super_cell)) THEN
1222 CALL cell_retain(super_cell)
1223 CALL cell_release(qs_env%super_cell)
1224 qs_env%super_cell => super_cell
1225 END IF
1226 !
1227 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1228 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1229 IF (PRESENT(mimic)) qs_env%mimic = mimic
1230 IF (PRESENT(mos)) qs_env%mos => mos
1231 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1232 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1233 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1234 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1235 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1236 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1237 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1238 IF (PRESENT(oce)) qs_env%oce => oce
1239 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1240 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1241 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1242 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1243 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1244 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1245 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1246 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1247 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1248 IF (PRESENT(rtp)) qs_env%rtp => rtp
1249 IF (PRESENT(efield)) qs_env%efield => efield
1250 IF (PRESENT(active_space)) qs_env%active_space => active_space
1251 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
1252
1253 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1254 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1255 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1256 CALL ewald_env_release(qs_env%ewald_env)
1257 DEALLOCATE (qs_env%ewald_env)
1258 END IF
1259 END IF
1260 qs_env%ewald_env => ewald_env
1261 END IF
1262 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1263 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1264 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1265 CALL ewald_pw_release(qs_env%ewald_pw)
1266 DEALLOCATE (qs_env%ewald_pw)
1267 END IF
1268 END IF
1269 qs_env%ewald_pw => ewald_pw
1270 END IF
1271 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1272 IF (ASSOCIATED(qs_env%scf_control)) THEN
1273 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1274 CALL scf_c_release(qs_env%scf_control)
1275 DEALLOCATE (qs_env%scf_control)
1276 END IF
1277 END IF
1278 qs_env%scf_control => scf_control
1279 END IF
1280 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1281 IF (ASSOCIATED(qs_env%rel_control)) THEN
1282 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1283 CALL rel_c_release(qs_env%rel_control)
1284 DEALLOCATE (qs_env%rel_control)
1285 END IF
1286 END IF
1287 qs_env%rel_control => rel_control
1288 END IF
1289 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1290 IF (ASSOCIATED(qs_env%linres_control)) THEN
1291 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1292 CALL linres_control_release(qs_env%linres_control)
1293 DEALLOCATE (qs_env%linres_control)
1294 END IF
1295 END IF
1296 qs_env%linres_control => linres_control
1297 END IF
1298 ! ZMP associating variables
1299 IF (PRESENT(rho_external)) THEN
1300 IF (ASSOCIATED(qs_env%rho_external)) THEN
1301 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1302 CALL qs_rho_release(qs_env%rho_external)
1303 DEALLOCATE (qs_env%rho_external)
1304 END IF
1305 END IF
1306 qs_env%rho_external => rho_external
1307 END IF
1308 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1309 IF (PRESENT(mask)) qs_env%mask => mask
1310 ! Embedding potential
1311 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1312 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1313
1314 ! Polarisability tensor
1315 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1316
1317 IF (PRESENT(qs_charges)) THEN
1318 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1319 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1320 CALL qs_charges_release(qs_env%qs_charges)
1321 DEALLOCATE (qs_env%qs_charges)
1322 END IF
1323 END IF
1324 qs_env%qs_charges => qs_charges
1325 END IF
1326 IF (PRESENT(ks_qmmm_env)) THEN
1327 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1328 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1329 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1330 DEALLOCATE (qs_env%ks_qmmm_env)
1331 END IF
1332 END IF
1333 qs_env%ks_qmmm_env => ks_qmmm_env
1334 END IF
1335 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1336 IF (ASSOCIATED(qs_env%ks_env)) THEN
1337 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1338 CALL qs_ks_release(qs_env%ks_env)
1339 DEALLOCATE (qs_env%ks_env)
1340 END IF
1341 END IF
1342 qs_env%ks_env => ks_env
1343 END IF
1344 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1345 CALL wfi_retain(wf_history)
1346 CALL wfi_release(qs_env%wf_history)
1347 qs_env%wf_history => wf_history
1348 END IF
1349 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1350 IF (ASSOCIATED(qs_env%scf_env)) THEN
1351 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1352 CALL scf_env_release(qs_env%scf_env)
1353 DEALLOCATE (qs_env%scf_env)
1354 END IF
1355 END IF
1356 qs_env%scf_env => scf_env
1357 END IF
1358 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1359 IF (ASSOCIATED(qs_env%xas_env)) THEN
1360 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1361 CALL xas_env_release(qs_env%xas_env)
1362 DEALLOCATE (qs_env%xas_env)
1363 END IF
1364 END IF
1365 qs_env%xas_env => xas_env
1366 END IF
1367 IF (PRESENT(mpools)) THEN
1368 CALL mpools_retain(mpools)
1369 CALL mpools_release(qs_env%mpools)
1370 qs_env%mpools => mpools
1371 END IF
1372 IF (PRESENT(rho_atom_set)) THEN
1373 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1374 END IF
1375 IF (PRESENT(rho0_atom_set)) THEN
1376 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1377 END IF
1378 IF (PRESENT(rho0_mpole)) THEN
1379 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1380 END IF
1381 IF (PRESENT(rhoz_set)) THEN
1382 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1383 END IF
1384 IF (PRESENT(rhoz_cneo_set)) THEN
1385 CALL set_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
1386 END IF
1387 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1388 IF (PRESENT(ecoul_1c)) THEN
1389 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1390 END IF
1391 IF (PRESENT(input)) THEN
1392 CALL section_vals_retain(input)
1393 CALL section_vals_release(qs_env%input)
1394 qs_env%input => input
1395 END IF
1396 IF (PRESENT(cp_ddapc_env)) THEN
1397 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1398 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1399 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1400 DEALLOCATE (qs_env%cp_ddapc_env)
1401 END IF
1402 END IF
1403 qs_env%cp_ddapc_env => cp_ddapc_env
1404 END IF
1405 IF (PRESENT(cp_ddapc_ewald)) THEN
1406 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1407 END IF
1408 IF (PRESENT(x_data)) qs_env%x_data => x_data
1409 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1410 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1411 IF (PRESENT(se_taper)) THEN
1412 CALL se_taper_release(qs_env%se_taper)
1413 qs_env%se_taper => se_taper
1414 END IF
1415 IF (PRESENT(se_store_int_env)) THEN
1416 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1417 qs_env%se_store_int_env => se_store_int_env
1418 END IF
1419 IF (PRESENT(se_nddo_mpole)) THEN
1420 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1421 qs_env%se_nddo_mpole => se_nddo_mpole
1422 END IF
1423 IF (PRESENT(se_nonbond_env)) THEN
1424 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1425 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1426 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1427 DEALLOCATE (qs_env%se_nonbond_env)
1428 END IF
1429 END IF
1430 qs_env%se_nonbond_env => se_nonbond_env
1431 END IF
1432 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1433 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1434 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1435 IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1436 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1437 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1438 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1439 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1440 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1441 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1442
1443 ! EEQ charges
1444 IF (PRESENT(eeq)) qs_env%eeq => eeq
1445
1446 ! Resp charges
1447 IF (PRESENT(rhs)) qs_env%rhs => rhs
1448
1449 IF (PRESENT(force)) THEN
1450 CALL get_qs_env(qs_env, subsys=subsys)
1451 CALL qs_subsys_set(subsys, force=force)
1452 END IF
1453
1454 IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1455
1456 END SUBROUTINE set_qs_env
1457
1458! **************************************************************************************************
1459!> \brief allocates and intitializes a qs_env
1460!> \param qs_env the object to create
1461!> \param globenv ...
1462!> \par History
1463!> 12.2002 created [fawzi]
1464!> \author Fawzi Mohamed
1465! **************************************************************************************************
1466 SUBROUTINE qs_env_create(qs_env, globenv)
1467 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1468 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1469
1470 CALL init_qs_env(qs_env, globenv=globenv)
1471 END SUBROUTINE qs_env_create
1472
1473! **************************************************************************************************
1474!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1475!> \param qs_env the object to release
1476!> \par History
1477!> 12.2002 created [fawzi]
1478!> 06.2018 polar_env added (MK)
1479!> \author Fawzi Mohamed
1480! **************************************************************************************************
1481 SUBROUTINE qs_env_release(qs_env)
1482 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1483
1484 INTEGER :: i
1485
1486 CALL cell_release(qs_env%super_cell)
1487 IF (ASSOCIATED(qs_env%mos)) THEN
1488 DO i = 1, SIZE(qs_env%mos)
1489 CALL deallocate_mo_set(qs_env%mos(i))
1490 END DO
1491 DEALLOCATE (qs_env%mos)
1492 END IF
1493 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1494 DO i = 1, SIZE(qs_env%mos_last_converged)
1495 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1496 END DO
1497 DEALLOCATE (qs_env%mos_last_converged)
1498 END IF
1499
1500 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1501 DO i = 1, SIZE(qs_env%mo_derivs)
1502 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1503 END DO
1504 DEALLOCATE (qs_env%mo_derivs)
1505 END IF
1506
1507 CALL cp_fm_release(qs_env%mo_loc_history)
1508
1509 IF (ASSOCIATED(qs_env%rtp)) THEN
1510 CALL rt_prop_release(qs_env%rtp)
1511 DEALLOCATE (qs_env%rtp)
1512 END IF
1513 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1514 DEALLOCATE (qs_env%outer_scf_history)
1515 qs_env%outer_scf_ihistory = 0
1516 END IF
1517 IF (ASSOCIATED(qs_env%gradient_history)) THEN
1518 DEALLOCATE (qs_env%gradient_history)
1519 END IF
1520 IF (ASSOCIATED(qs_env%variable_history)) THEN
1521 DEALLOCATE (qs_env%variable_history)
1522 END IF
1523 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1524 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1525 CALL local_rho_set_release(qs_env%local_rho_set)
1526 END IF
1527 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1528 CALL hartree_local_release(qs_env%hartree_local)
1529 END IF
1530 IF (ASSOCIATED(qs_env%scf_control)) THEN
1531 CALL scf_c_release(qs_env%scf_control)
1532 DEALLOCATE (qs_env%scf_control)
1533 END IF
1534 IF (ASSOCIATED(qs_env%rel_control)) THEN
1535 CALL rel_c_release(qs_env%rel_control)
1536 DEALLOCATE (qs_env%rel_control)
1537 END IF
1538
1539 IF (ASSOCIATED(qs_env%linres_control)) THEN
1540 CALL linres_control_release(qs_env%linres_control)
1541 DEALLOCATE (qs_env%linres_control)
1542 END IF
1543
1544 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1545 CALL almo_scf_env_release(qs_env%almo_scf_env)
1546 END IF
1547
1548 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1549 CALL ls_scf_release(qs_env%ls_scf_env)
1550 END IF
1551 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1552 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1553 DEALLOCATE (qs_env%molecular_scf_guess_env)
1554 END IF
1555
1556 IF (ASSOCIATED(qs_env%transport_env)) THEN
1557 CALL transport_env_release(qs_env%transport_env)
1558 END IF
1559
1560 !Only if do_xas_calculation
1561 IF (ASSOCIATED(qs_env%xas_env)) THEN
1562 CALL xas_env_release(qs_env%xas_env)
1563 DEALLOCATE (qs_env%xas_env)
1564 END IF
1565 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1566 CALL ewald_env_release(qs_env%ewald_env)
1567 DEALLOCATE (qs_env%ewald_env)
1568 END IF
1569 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1570 CALL ewald_pw_release(qs_env%ewald_pw)
1571 DEALLOCATE (qs_env%ewald_pw)
1572 END IF
1573 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1574 DEALLOCATE (qs_env%image_matrix)
1575 END IF
1576 IF (ASSOCIATED(qs_env%ipiv)) THEN
1577 DEALLOCATE (qs_env%ipiv)
1578 END IF
1579 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1580 DEALLOCATE (qs_env%image_coeff)
1581 END IF
1582 ! ZMP
1583 IF (ASSOCIATED(qs_env%rho_external)) THEN
1584 CALL qs_rho_release(qs_env%rho_external)
1585 DEALLOCATE (qs_env%rho_external)
1586 END IF
1587 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1588 CALL qs_env%external_vxc%release()
1589 DEALLOCATE (qs_env%external_vxc)
1590 END IF
1591 IF (ASSOCIATED(qs_env%mask)) THEN
1592 CALL qs_env%mask%release()
1593 DEALLOCATE (qs_env%mask)
1594 END IF
1595 IF (ASSOCIATED(qs_env%active_space)) THEN
1596 CALL release_active_space_type(qs_env%active_space)
1597 END IF
1598 ! Embedding potentials if provided as input
1599 IF (qs_env%given_embed_pot) THEN
1600 CALL qs_env%embed_pot%release()
1601 DEALLOCATE (qs_env%embed_pot)
1602 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1603 CALL qs_env%spin_embed_pot%release()
1604 DEALLOCATE (qs_env%spin_embed_pot)
1605 END IF
1606 END IF
1607
1608 ! Polarisability tensor
1609 CALL polar_env_release(qs_env%polar_env)
1610
1611 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1612 CALL qs_charges_release(qs_env%qs_charges)
1613 DEALLOCATE (qs_env%qs_charges)
1614 END IF
1615 IF (ASSOCIATED(qs_env%ks_env)) THEN
1616 CALL qs_ks_release(qs_env%ks_env)
1617 DEALLOCATE (qs_env%ks_env)
1618 END IF
1619 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1620 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1621 DEALLOCATE (qs_env%ks_qmmm_env)
1622 END IF
1623 CALL wfi_release(qs_env%wf_history)
1624 IF (ASSOCIATED(qs_env%scf_env)) THEN
1625 CALL scf_env_release(qs_env%scf_env)
1626 DEALLOCATE (qs_env%scf_env)
1627 END IF
1628 CALL mpools_release(qs_env%mpools)
1629 CALL section_vals_release(qs_env%input)
1630 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1631 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1632 DEALLOCATE (qs_env%cp_ddapc_env)
1633 END IF
1634 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1635 CALL efield_berry_release(qs_env%efield)
1636 IF (ASSOCIATED(qs_env%x_data)) THEN
1637 CALL hfx_release(qs_env%x_data)
1638 END IF
1639 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1640 CALL et_coupling_release(qs_env%et_coupling)
1641 END IF
1642 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1643 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1644 END IF
1645 IF (ASSOCIATED(qs_env%se_taper)) THEN
1646 CALL se_taper_release(qs_env%se_taper)
1647 END IF
1648 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1649 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1650 END IF
1651 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1652 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1653 END IF
1654 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1655 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1656 DEALLOCATE (qs_env%se_nonbond_env)
1657 END IF
1658 IF (ASSOCIATED(qs_env%admm_env)) THEN
1659 CALL admm_env_release(qs_env%admm_env)
1660 END IF
1661 IF (ASSOCIATED(qs_env%lri_env)) THEN
1662 CALL lri_env_release(qs_env%lri_env)
1663 DEALLOCATE (qs_env%lri_env)
1664 END IF
1665 IF (ASSOCIATED(qs_env%lri_density)) THEN
1666 CALL lri_density_release(qs_env%lri_density)
1667 DEALLOCATE (qs_env%lri_density)
1668 END IF
1669 IF (ASSOCIATED(qs_env%harris_env)) THEN
1670 CALL harris_env_release(qs_env%harris_env)
1671 END IF
1672 IF (ASSOCIATED(qs_env%ec_env)) THEN
1673 CALL ec_env_release(qs_env%ec_env)
1674 END IF
1675 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1676 CALL exstate_release(qs_env%exstate_env)
1677 END IF
1678 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1679 CALL mp2_env_release(qs_env%mp2_env)
1680 DEALLOCATE (qs_env%mp2_env)
1681 NULLIFY (qs_env%mp2_env)
1682 END IF
1683 IF (ASSOCIATED(qs_env%bs_env)) THEN
1684 CALL bs_env_release(qs_env%bs_env)
1685 END IF
1686 IF (ASSOCIATED(qs_env%kg_env)) THEN
1687 CALL kg_env_release(qs_env%kg_env)
1688 END IF
1689
1690 ! dispersion
1691 CALL qs_dispersion_release(qs_env%dispersion_env)
1692 ! gCP
1693 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1694 CALL qs_gcp_release(qs_env%gcp_env)
1695 END IF
1696
1697 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1698 DO i = 1, SIZE(qs_env%WannierCentres)
1699 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1700 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1701 END DO
1702 DEALLOCATE (qs_env%WannierCentres)
1703 END IF
1704 ! EEQ charges
1705 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1706 ! Resp chargeqq
1707 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1708
1709 ! tblite
1710 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1711 CALL deallocate_tblite_type(qs_env%tb_tblite)
1712 END IF
1713
1714 IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
1715 CALL gauxc_cache_release(qs_env%gauxc_cache)
1716 DEALLOCATE (qs_env%gauxc_cache)
1717 END IF
1718
1719 CALL release_native_grid_cache(qs_env%native_grid_cache)
1720
1721 END SUBROUTINE qs_env_release
1722
1723! **************************************************************************************************
1724!> \brief releases part of the given qs_env in order to save memory
1725!> \param qs_env the object to release
1726!> \par History
1727!> 04.2022 created [JGH]
1728! **************************************************************************************************
1729 SUBROUTINE qs_env_part_release(qs_env)
1730 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1731
1732 INTEGER :: i
1733
1734 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1735 DO i = 1, SIZE(qs_env%mos_last_converged)
1736 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1737 END DO
1738 DEALLOCATE (qs_env%mos_last_converged)
1739 END IF
1740
1741 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1742 DO i = 1, SIZE(qs_env%mo_derivs)
1743 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1744 END DO
1745 DEALLOCATE (qs_env%mo_derivs)
1746 END IF
1747
1748 CALL cp_fm_release(qs_env%mo_loc_history)
1749
1750 IF (ASSOCIATED(qs_env%rtp)) THEN
1751 CALL rt_prop_release(qs_env%rtp)
1752 DEALLOCATE (qs_env%rtp)
1753 END IF
1754 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1755 DEALLOCATE (qs_env%outer_scf_history)
1756 qs_env%outer_scf_ihistory = 0
1757 END IF
1758 IF (ASSOCIATED(qs_env%gradient_history)) THEN
1759 DEALLOCATE (qs_env%gradient_history)
1760 END IF
1761 IF (ASSOCIATED(qs_env%variable_history)) THEN
1762 DEALLOCATE (qs_env%variable_history)
1763 END IF
1764 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1765 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1766 CALL local_rho_set_release(qs_env%local_rho_set)
1767 END IF
1768 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1769 CALL hartree_local_release(qs_env%hartree_local)
1770 END IF
1771 IF (ASSOCIATED(qs_env%scf_control)) THEN
1772 CALL scf_c_release(qs_env%scf_control)
1773 DEALLOCATE (qs_env%scf_control)
1774 END IF
1775 IF (ASSOCIATED(qs_env%rel_control)) THEN
1776 CALL rel_c_release(qs_env%rel_control)
1777 DEALLOCATE (qs_env%rel_control)
1778 END IF
1779
1780 IF (ASSOCIATED(qs_env%linres_control)) THEN
1781 CALL linres_control_release(qs_env%linres_control)
1782 DEALLOCATE (qs_env%linres_control)
1783 END IF
1784
1785 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1786 CALL almo_scf_env_release(qs_env%almo_scf_env)
1787 END IF
1788
1789 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1790 CALL ls_scf_release(qs_env%ls_scf_env)
1791 END IF
1792 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1793 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1794 DEALLOCATE (qs_env%molecular_scf_guess_env)
1795 END IF
1796
1797 IF (ASSOCIATED(qs_env%transport_env)) THEN
1798 CALL transport_env_release(qs_env%transport_env)
1799 END IF
1800
1801 !Only if do_xas_calculation
1802 IF (ASSOCIATED(qs_env%xas_env)) THEN
1803 CALL xas_env_release(qs_env%xas_env)
1804 DEALLOCATE (qs_env%xas_env)
1805 END IF
1806 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1807 CALL ewald_env_release(qs_env%ewald_env)
1808 DEALLOCATE (qs_env%ewald_env)
1809 END IF
1810 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1811 CALL ewald_pw_release(qs_env%ewald_pw)
1812 DEALLOCATE (qs_env%ewald_pw)
1813 END IF
1814 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1815 DEALLOCATE (qs_env%image_matrix)
1816 END IF
1817 IF (ASSOCIATED(qs_env%ipiv)) THEN
1818 DEALLOCATE (qs_env%ipiv)
1819 END IF
1820 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1821 DEALLOCATE (qs_env%image_coeff)
1822 END IF
1823 ! ZMP
1824 IF (ASSOCIATED(qs_env%rho_external)) THEN
1825 CALL qs_rho_release(qs_env%rho_external)
1826 DEALLOCATE (qs_env%rho_external)
1827 END IF
1828 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1829 CALL qs_env%external_vxc%release()
1830 DEALLOCATE (qs_env%external_vxc)
1831 END IF
1832 IF (ASSOCIATED(qs_env%mask)) THEN
1833 CALL qs_env%mask%release()
1834 DEALLOCATE (qs_env%mask)
1835 END IF
1836 IF (ASSOCIATED(qs_env%active_space)) THEN
1837 CALL release_active_space_type(qs_env%active_space)
1838 END IF
1839 ! Embedding potentials if provided as input
1840 IF (qs_env%given_embed_pot) THEN
1841 CALL qs_env%embed_pot%release()
1842 DEALLOCATE (qs_env%embed_pot)
1843 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1844 CALL qs_env%spin_embed_pot%release()
1845 DEALLOCATE (qs_env%spin_embed_pot)
1846 END IF
1847 END IF
1848
1849 ! Polarisability tensor
1850 CALL polar_env_release(qs_env%polar_env)
1851
1852 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1853 CALL qs_charges_release(qs_env%qs_charges)
1854 DEALLOCATE (qs_env%qs_charges)
1855 END IF
1856 CALL qs_ks_part_release(qs_env%ks_env)
1857 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1858 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1859 DEALLOCATE (qs_env%ks_qmmm_env)
1860 END IF
1861 CALL wfi_release(qs_env%wf_history)
1862 IF (ASSOCIATED(qs_env%scf_env)) THEN
1863 CALL scf_env_release(qs_env%scf_env)
1864 DEALLOCATE (qs_env%scf_env)
1865 END IF
1866 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1867 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1868 DEALLOCATE (qs_env%cp_ddapc_env)
1869 END IF
1870 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1871 CALL efield_berry_release(qs_env%efield)
1872 IF (ASSOCIATED(qs_env%x_data)) THEN
1873 CALL hfx_release(qs_env%x_data)
1874 END IF
1875 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1876 CALL et_coupling_release(qs_env%et_coupling)
1877 END IF
1878 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1879 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1880 END IF
1881 IF (ASSOCIATED(qs_env%se_taper)) THEN
1882 CALL se_taper_release(qs_env%se_taper)
1883 END IF
1884 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1885 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1886 END IF
1887 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1888 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1889 END IF
1890 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1891 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1892 DEALLOCATE (qs_env%se_nonbond_env)
1893 END IF
1894 IF (ASSOCIATED(qs_env%admm_env)) THEN
1895 CALL admm_env_release(qs_env%admm_env)
1896 END IF
1897 IF (ASSOCIATED(qs_env%lri_env)) THEN
1898 CALL lri_env_release(qs_env%lri_env)
1899 DEALLOCATE (qs_env%lri_env)
1900 END IF
1901 IF (ASSOCIATED(qs_env%lri_density)) THEN
1902 CALL lri_density_release(qs_env%lri_density)
1903 DEALLOCATE (qs_env%lri_density)
1904 END IF
1905 IF (ASSOCIATED(qs_env%harris_env)) THEN
1906 CALL harris_env_release(qs_env%harris_env)
1907 END IF
1908 IF (ASSOCIATED(qs_env%ec_env)) THEN
1909 CALL ec_env_release(qs_env%ec_env)
1910 END IF
1911 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1912 CALL exstate_release(qs_env%exstate_env)
1913 END IF
1914 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1915 CALL mp2_env_release(qs_env%mp2_env)
1916 DEALLOCATE (qs_env%mp2_env)
1917 NULLIFY (qs_env%mp2_env)
1918 END IF
1919 IF (ASSOCIATED(qs_env%kg_env)) THEN
1920 CALL kg_env_release(qs_env%kg_env)
1921 END IF
1922
1923 ! dispersion
1924 CALL qs_dispersion_release(qs_env%dispersion_env)
1925 ! gCP
1926 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1927 CALL qs_gcp_release(qs_env%gcp_env)
1928 END IF
1929
1930 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1931 DO i = 1, SIZE(qs_env%WannierCentres)
1932 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1933 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1934 END DO
1935 DEALLOCATE (qs_env%WannierCentres)
1936 END IF
1937 ! EEQ charges
1938 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1939 ! Resp charges
1940 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1941
1942 ! tblite
1943 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1944 CALL deallocate_tblite_type(qs_env%tb_tblite)
1945 END IF
1946
1947 IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
1948 CALL gauxc_cache_release(qs_env%gauxc_cache)
1949 DEALLOCATE (qs_env%gauxc_cache)
1950 END IF
1951
1952 CALL release_native_grid_cache(qs_env%native_grid_cache)
1953
1954 END SUBROUTINE qs_env_part_release
1955
1956END MODULE qs_environment_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::admm_env_release
subroutine, public admm_env_release(admm_env)
releases the ADMM environment, cleans up all types
Definition admm_types.F:429
almo_scf_types
Types for all ALMO-based methods.
Definition almo_scf_types.F:15
almo_scf_types::almo_scf_env_release
subroutine, public almo_scf_env_release(almo_scf_env)
release the almo scf envirnoment
Definition almo_scf_types.F:559
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atprop_types
Holds information on atomic properties.
Definition atprop_types.F:14
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:704
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:687
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_release
subroutine, public cp_ddapc_release(cp_ddapc_env)
...
Definition cp_ddapc_types.F:181
cp_ddapc_types::cp_ddapc_ewald_release
subroutine, public cp_ddapc_ewald_release(cp_ddapc_ewald)
...
Definition cp_ddapc_types.F:414
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
dm_ls_scf_types::ls_scf_release
subroutine, public ls_scf_release(ls_scf_env)
release the LS type.
Definition dm_ls_scf_types.F:184
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_env_types::ec_env_release
subroutine, public ec_env_release(ec_env)
...
Definition ec_env_types.F:180
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_release
subroutine, public et_coupling_release(et_coupling)
...
Definition et_coupling_types.F:107
et_coupling
calculates the electron transfer coupling elements Wu, Van Voorhis, JCP 125, 164105 (2006)
Definition et_coupling.F:13
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_release
subroutine, public ewald_env_release(ewald_env)
releases the given ewald_env (see doc/ReferenceCounting.html)
Definition ewald_environment_types.F:247
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_release
subroutine, public ewald_pw_release(ewald_pw)
releases the memory used by the ewald_pw
Definition ewald_pw_types.F:102
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_release
subroutine, public exstate_release(ex_env)
...
Definition exstates_types.F:88
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_release
subroutine, public fist_nonbond_env_release(fist_nonbond_env)
releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
Definition fist_nonbond_env_types.F:535
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::get_hartree_local
subroutine, public get_hartree_local(hartree_local, ecoul_1c)
...
Definition hartree_local_types.F:114
hartree_local_types::set_hartree_local
subroutine, public set_hartree_local(hartree_local, ecoul_1c)
...
Definition hartree_local_types.F:186
hartree_local_types::hartree_local_release
subroutine, public hartree_local_release(hartree_local)
...
Definition hartree_local_types.F:142
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition hartree_local_types.F:128
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1971
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::energy_run
integer, parameter, public energy_run
Definition input_constants.F:131
input_constants::energy_force_run
integer, parameter, public energy_force_run
Definition input_constants.F:131
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:642
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:657
kg_environment_types
Types needed for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment_types.F:15
kg_environment_types::kg_env_release
subroutine, public kg_env_release(kg_env)
...
Definition kg_environment_types.F:135
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_environment_types::lri_density_release
subroutine, public lri_density_release(lri_density)
releases the given lri_density
Definition lri_environment_types.F:554
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:433
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_release
subroutine, public mp2_env_release(mp2_env)
...
Definition mp2_types.F:408
mscfg_types
Types used to generate the molecular SCF guess.
Definition mscfg_types.F:14
mscfg_types::molecular_scf_guess_env_destroy
subroutine, public molecular_scf_guess_env_destroy(env)
Destroyes both data and environment.
Definition mscfg_types.F:94
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
post_scf_bandstructure_types
Definition post_scf_bandstructure_types.F:13
post_scf_bandstructure_types::bs_env_release
subroutine, public bs_env_release(bs_env)
...
Definition post_scf_bandstructure_types.F:481
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_types
Definition pw_types.F:24
qmmm_types_low
Definition qmmm_types_low.F:13
qs_active_space_types
The types needed for the calculation of active space Hamiltonians.
Definition qs_active_space_types.F:14
qs_active_space_types::release_active_space_type
subroutine, public release_active_space_type(active_space_env)
Releases all quantities in the active space environment.
Definition qs_active_space_types.F:184
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_charges_types::qs_charges_release
subroutine, public qs_charges_release(qs_charges)
releases the charges object (see cp2k/doc/ReferenceCounting.html)
Definition qs_charges_types.F:109
qs_cneo_types
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877).
Definition qs_cneo_types.F:15
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_types::qs_dftb_pairpot_release
subroutine, public qs_dftb_pairpot_release(pairpot)
...
Definition qs_dftb_types.F:131
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_types::qs_dispersion_release
subroutine, public qs_dispersion_release(dispersion_env)
...
Definition qs_dispersion_types.F:144
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_environment_types::qs_env_release
subroutine, public qs_env_release(qs_env)
releases the given qs_env (see doc/ReferenceCounting.html)
Definition qs_environment_types.F:1482
qs_environment_types::qs_env_part_release
subroutine, public qs_env_part_release(qs_env)
releases part of the given qs_env in order to save memory
Definition qs_environment_types.F:1730
qs_environment_types::qs_env_create
subroutine, public qs_env_create(qs_env, globenv)
allocates and intitializes a qs_env
Definition qs_environment_types.F:1467
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1135
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_types::qs_gcp_release
subroutine, public qs_gcp_release(gcp_env)
...
Definition qs_gcp_types.F:67
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_env_release
subroutine, public harris_env_release(harris_env)
...
Definition qs_harris_types.F:226
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_qmmm_types
Definition qs_ks_qmmm_types.F:13
qs_ks_qmmm_types::qs_ks_qmmm_release
subroutine, public qs_ks_qmmm_release(ks_qmmm_env)
releases the ks_qmmm_env (see doc/ReferenceCounting.html)
Definition qs_ks_qmmm_types.F:68
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::qs_ks_release
subroutine, public qs_ks_release(ks_env)
releases the ks_env (see doc/ReferenceCounting.html)
Definition qs_ks_types.F:755
qs_ks_types::qs_ks_part_release
subroutine, public qs_ks_part_release(ks_env)
releases part of the ks_env
Definition qs_ks_types.F:871
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_linres_types::polar_env_release
subroutine, public polar_env_release(polar_env)
Deallocate the polar environment.
Definition qs_linres_types.F:1299
qs_linres_types::linres_control_release
subroutine, public linres_control_release(linres_control)
...
Definition qs_linres_types.F:382
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:203
qs_local_rho_types::get_local_rho
subroutine, public get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set)
...
Definition qs_local_rho_types.F:179
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:224
qs_local_rho_types::set_local_rho
subroutine, public set_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set)
...
Definition qs_local_rho_types.F:264
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_release
subroutine, public mpools_release(mpools)
releases the given mpools
Definition qs_matrix_pools.F:99
qs_matrix_pools::mpools_retain
subroutine, public mpools_retain(mpools)
retains the given qs_matrix_pools_type
Definition qs_matrix_pools.F:84
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:394
qs_native_grid_cache
Bounded geometry-only cache for native atom-grid interpolation.
Definition qs_native_grid_cache.F:8
qs_native_grid_cache::release_native_grid_cache
subroutine, public release_native_grid_cache(cache)
Release geometry storage, including when the QS environment is only partly released.
Definition qs_native_grid_cache.F:100
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::deallocate_oce_set
subroutine, public deallocate_oce_set(oce_set)
Deallocate the matrix set of oce coefficients.
Definition qs_oce_types.F:98
qs_period_efield_types
type for berry phase efield matrices. At the moment only used for cosmat and sinmat
Definition qs_period_efield_types.F:16
qs_period_efield_types::efield_berry_release
subroutine, public efield_berry_release(efield)
...
Definition qs_period_efield_types.F:97
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:115
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::scf_env_release
subroutine, public scf_env_release(scf_env)
releases an scf_env (see doc/ReferenceCounting.html)
Definition qs_scf_types.F:258
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:229
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_retain
subroutine, public wfi_retain(wf_history)
retains a wf history (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:187
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:203
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_release
subroutine, public rel_c_release(rel_control)
releases the given rel_control (see cp2k/doc/ReferenceCounting.html)
Definition rel_control_types.F:100
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
rt_propagation_types::rt_prop_release
subroutine, public rt_prop_release(rtp)
...
Definition rt_propagation_types.F:472
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_release
subroutine, public scf_c_release(scf_control)
releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
Definition scf_control_types.F:313
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_mpole_types::nddo_mpole_release
subroutine, public nddo_mpole_release(nddo_mpole)
Deallocate NDDO multipole type.
Definition semi_empirical_mpole_types.F:172
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_release
subroutine, public semi_empirical_si_release(store_int_env)
Deallocate the semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:128
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_release
subroutine, public se_taper_release(se_taper)
Releases the taper type used in SE calculations.
Definition semi_empirical_types.F:631
task_list_types
types for task lists
Definition task_list_types.F:14
tblite_types
types for tblite
Definition tblite_types.F:14
tblite_types::deallocate_tblite_type
subroutine, public deallocate_tblite_type(tb_tblite)
...
Definition tblite_types.F:119
transport_env_types
CP2K transport environment and related C-interoperable types.
Definition transport_env_types.F:17
transport_env_types::transport_env_release
subroutine, public transport_env_release(transport_env)
releases the transport_env
Definition transport_env_types.F:139
virial_types
Definition virial_types.F:13
wannier_states_types
defines the type needed for computing wannier states expectations
Definition wannier_states_types.F:12
xas_env_types
define create destroy get and put information in xas_env to calculate the x-ray absorption spectra
Definition xas_env_types.F:15
xas_env_types::xas_env_release
subroutine, public xas_env_release(xas_env)
...
Definition xas_env_types.F:329
xc_gauxc_cache
Definition xc_gauxc_cache.F:12
xc_gauxc_cache::gauxc_cache_release
subroutine, public gauxc_cache_release(cache)
Release all GauXC objects in a cache and deallocate arrays.
Definition xc_gauxc_cache.F:400
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
almo_scf_types::almo_scf_env_type
Definition almo_scf_types.F:110
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
atprop_types::atprop_type
type for the atomic properties
Definition atprop_types.F:31
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:787
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_ddapc_types::cp_ddapc_ewald_type
Definition cp_ddapc_types.F:65
cp_ddapc_types::cp_ddapc_type
Definition cp_ddapc_types.F:53
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
et_coupling_types::et_coupling_type
Definition et_coupling_types.F:41
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:53
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:86
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
hartree_local_types::ecoul_1center_type
Definition hartree_local_types.F:25
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:514
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kg_environment_types::kg_environment_type
Contains all the info needed for KG runs...
Definition kg_environment_types.F:102
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:153
molecule_types::molecule_type
Definition molecule_types.F:160
mp2_types::mp2_type
Definition mp2_types.F:309
mscfg_types::molecular_scf_guess_env_type
Definition mscfg_types.F:41
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:148
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_active_space_types::active_space_type
Definition qs_active_space_types.F:87
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_cneo_types::rhoz_cneo_type
Definition qs_cneo_types.F:29
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:66
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_qmmm_types::qs_ks_qmmm_env_type
calculation environment to calculate the ks_qmmm matrix, holds the QM/MM potential and all the needed...
Definition qs_ks_qmmm_types.F:47
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
qs_linres_types::polar_env_type
Definition qs_linres_types.F:136
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_local_rho_types::rhoz_type
Definition qs_local_rho_types.F:37
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
qs_native_grid_cache::native_grid_cache_type
Definition qs_native_grid_cache.F:34
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_period_efield_types::efield_berry_type
Definition qs_period_efield_types.F:32
qs_rho0_types::rho0_atom_type
Definition qs_rho0_types.F:78
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_p_type
Definition qs_rho_types.F:89
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:100
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:106
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76
scf_control_types::scf_control_type
Definition scf_control_types.F:135
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158
task_list_types::task_list_type
Definition task_list_types.F:58
tblite_types::tblite_type
Definition tblite_types.F:45
transport_env_types::transport_env_type
Definition transport_env_types.F:95
virial_types::virial_type
Definition virial_types.F:26
wannier_states_types::wannier_centres_type
Definition wannier_states_types.F:21
xas_env_types::xas_environment_type
Definition xas_env_types.F:69
xc_gauxc_cache::cp_gauxc_cache_type
Definition xc_gauxc_cache.F:58