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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_neighbor_list_types, ONLY: neighbor_list_set_p_type
128 USE qs_oce_types, ONLY: deallocate_oce_set,&
129 oce_matrix_type
130 USE qs_period_efield_types, ONLY: efield_berry_release,&
131 efield_berry_type
132 USE qs_rho0_types, ONLY: rho0_atom_type,&
133 rho0_mpole_type
134 USE qs_rho_atom_types, ONLY: rho_atom_type
135 USE qs_rho_types, ONLY: qs_rho_p_type,&
136 qs_rho_release,&
137 qs_rho_type
138 USE qs_scf_types, ONLY: qs_scf_env_type,&
139 scf_env_release
140 USE qs_subsys_types, ONLY: qs_subsys_set,&
141 qs_subsys_type
142 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
143 wfi_release,&
144 wfi_retain
145 USE rel_control_types, ONLY: rel_c_release,&
146 rel_control_type
147 USE rt_propagation_types, ONLY: rt_prop_release,&
148 rt_prop_type
149 USE scf_control_types, ONLY: scf_c_release,&
150 scf_control_type
151 USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
152 nddo_mpole_type
153 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
154 semi_empirical_si_type
155 USE semi_empirical_types, ONLY: se_taper_release,&
156 se_taper_type
157 USE task_list_types, ONLY: task_list_type
158 USE tblite_types, ONLY: deallocate_tblite_type,&
159 tblite_type
160 USE transport_env_types, ONLY: transport_env_release,&
161 transport_env_type
162 USE virial_types, ONLY: virial_type
163 USE wannier_states_types, ONLY: wannier_centres_type
164 USE xas_env_types, ONLY: xas_env_release,&
165 xas_environment_type
166 USE xc_gauxc_cache, ONLY: cp_gauxc_cache_type,&
167 gauxc_cache_release
168#include "./base/base_uses.f90"
169
170 IMPLICIT NONE
171
172 PRIVATE
173
174 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
175
176 ! Public data types
177
178 PUBLIC :: qs_environment_type
179
180 ! Public subroutines
181
182 PUBLIC :: get_qs_env, &
183 qs_env_create, &
184 qs_env_release, &
185 qs_env_part_release, &
186 set_qs_env
187
188! **************************************************************************************************
189!> \param local_rho_set contains the atomic, compensations and core densities
190!> and the local parts of the xc terms
191!> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
192!> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
193!> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
194!> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
195!> \param xas_env temporary information for xas calculation
196!> \param dftb_potential pair potentials for use with DFTB
197!> \param dispersion_env environment for use with QS dispersion
198!>
199!> compatibility get (things that you should get from the subsys):
200!> \param atomic_kind_set array with infos about the species (atomic_kinds)
201!> present in the system
202!> \param particle_set info on the atoms you simulate, pos,...
203!> \param local_particles which particles ar local to this processor
204!> new:
205!> \param local_molecules which molecules are local to this processor
206!> \param molecule_kind_set description of the molecule kinds
207!> \param molecule_set all the molecule description
208!> \param rtp all data needed for real time propagation
209!> \param x contains data used in Hartree-Fock-Exchange calculations
210!> \param task_list the list of tasks used in collocate and integrate
211!> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
212!> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
213!> \param molecular_scf_guess_env contains inforamation about and results of claculations
214!> on separate molecules
215!> \par History
216!> 11.2002 added doc and attribute description [fawzi]
217!> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
218!> 06.2018 polar_env added (MK)
219!> \author Matthias Krack & fawzi
220! **************************************************************************************************
221
222 TYPE qs_environment_type
223 LOGICAL :: qmmm = .false., qmmm_periodic = .false.
224 LOGICAL :: mimic = .false.
225 LOGICAL :: requires_mo_derivs = .false.
226 LOGICAL :: requires_matrix_vxc = .false.
227 LOGICAL :: has_unit_metric = .false.
228 LOGICAL :: run_rtp = .false.
229 LOGICAL :: linres_run = .false.
230 LOGICAL :: calc_image_preconditioner = .false.
231 LOGICAL :: do_transport = .false.
232 LOGICAL :: single_point_run = .false.
233 LOGICAL :: given_embed_pot = .false.
234 LOGICAL :: energy_correction = .false.
235 LOGICAL :: harris_method = .false.
236 LOGICAL :: do_rixs = .false.
237 REAL(kind=dp) :: sim_time = -1.0_dp
238 REAL(kind=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
239 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix => null()
240 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff => null()
241 INTEGER, DIMENSION(:), POINTER :: ipiv => null()
242 INTEGER :: sim_step = -1
243 TYPE(ls_scf_env_type), POINTER :: ls_scf_env => null()
244 TYPE(almo_scf_env_type), POINTER :: almo_scf_env => null()
245 TYPE(transport_env_type), POINTER :: transport_env => null()
246 TYPE(cell_type), POINTER :: super_cell => null()
247 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => null()
248 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => null()
249 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => null()
250 TYPE(scf_control_type), POINTER :: scf_control => null()
251 TYPE(rel_control_type), POINTER :: rel_control => null()
252 ! ZMP adding variables
253 TYPE(qs_rho_type), POINTER :: rho_external => null()
254 TYPE(pw_r3d_rs_type), POINTER :: external_vxc => null()
255 TYPE(pw_r3d_rs_type), POINTER :: mask => null()
256 TYPE(qs_charges_type), POINTER :: qs_charges => null()
257 TYPE(qs_ks_env_type), POINTER :: ks_env => null()
258 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => null()
259 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => null()
260 TYPE(qs_wf_history_type), POINTER :: wf_history => null()
261 TYPE(qs_scf_env_type), POINTER :: scf_env => null()
262 TYPE(qs_matrix_pools_type), POINTER :: mpools => null()
263 TYPE(oce_matrix_type), POINTER :: oce => null()
264 TYPE(local_rho_type), POINTER :: local_rho_set => null()
265 TYPE(hartree_local_type), POINTER :: hartree_local => null()
266 TYPE(section_vals_type), POINTER :: input => null()
267 TYPE(linres_control_type), POINTER :: linres_control => null()
268 TYPE(xas_environment_type), POINTER :: xas_env => null()
269 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => null()
270 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => null()
271 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history => null()
272 INTEGER :: outer_scf_ihistory = -1
273 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history => null(), &
274 variable_history => null()
275 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
276 TYPE(et_coupling_type), POINTER :: et_coupling => null()
277 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => null()
278 TYPE(admm_type), POINTER :: admm_env => null()
279 TYPE(active_space_type), POINTER :: active_space => null()
280 ! LRI
281 TYPE(lri_environment_type), POINTER :: lri_env => null()
282 TYPE(lri_density_type), POINTER :: lri_density => null()
283 ! Harris model
284 TYPE(harris_type), POINTER :: harris_env => null()
285 ! Energy correction
286 TYPE(energy_correction_type), POINTER :: ec_env => null()
287 ! Excited States
288 LOGICAL :: excited_state = .false.
289 TYPE(excited_energy_type), POINTER :: exstate_env => null()
290 ! Empirical dispersion
291 TYPE(qs_dispersion_type), POINTER :: dispersion_env => null()
292 ! Empirical geometrical BSSE correction
293 TYPE(qs_gcp_type), POINTER :: gcp_env => null()
294 ! Semi-empirical and DFTB types
295 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
296 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
297 ! Semi-empirical types
298 TYPE(se_taper_type), POINTER :: se_taper => null()
299 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => null()
300 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => null()
301 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => null()
302 TYPE(rt_prop_type), POINTER :: rtp => null()
303 TYPE(efield_berry_type), POINTER :: efield => null()
304 ! a history for the broyden ot
305 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
306 TYPE(mp2_type), POINTER :: mp2_env => null()
307 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
308 TYPE(kg_environment_type), POINTER :: kg_env => null()
309 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
310 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
311 ! Subsystem densities
312 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => null()
313 ! Embedding potential
314 TYPE(pw_r3d_rs_type), POINTER :: embed_pot => null()
315 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => null()
316 ! Polarizability tensor
317 TYPE(polar_env_type), POINTER :: polar_env => null()
318 ! EEQ charges
319 REAL(kind=dp), DIMENSION(:), POINTER :: eeq => null()
320 ! Resp charges
321 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
322 REAL(kind=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
323 ! Plane-averaged Hartree potential (incl. dipole correction) just below/above the dipole
324 ! correction reference plane, i.e. the vacuum level on either side of the slab
325 REAL(kind=dp) :: vacuum_level_below = 0.0_dp, vacuum_level_above = 0.0_dp
326 ! Position of the dipole correction reference plane [Angstrom]
327 REAL(kind=dp) :: surface_dipole_ref_pos = 0.0_dp
328 LOGICAL :: surface_dipole_switch_off = .false.
329 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => null()
330 ! tblite
331 TYPE(tblite_type), POINTER :: tb_tblite => null()
332 TYPE(cp_gauxc_cache_type), POINTER :: gauxc_cache => null()
333 END TYPE qs_environment_type
334
335CONTAINS
336
337! **************************************************************************************************
338!> \brief Get the QUICKSTEP environment.
339!> \param qs_env ...
340!> \param atomic_kind_set ...
341!> \param qs_kind_set ...
342!> \param cell ...
343!> \param super_cell ...
344!> \param cell_ref ...
345!> \param use_ref_cell ...
346!> \param kpoints ...
347!> \param dft_control ...
348!> \param mos ...
349!> \param sab_orb ...
350!> \param sab_all ...
351!> \param qmmm ...
352!> \param qmmm_periodic ...
353!> \param mimic ...
354!> \param sac_ae ...
355!> \param sac_ppl ...
356!> \param sac_lri ...
357!> \param sap_ppnl ...
358!> \param sab_vdw ...
359!> \param sab_scp ...
360!> \param sap_oce ...
361!> \param sab_lrc ...
362!> \param sab_se ...
363!> \param sab_xtbe ...
364!> \param sab_tbe ...
365!> \param sab_core ...
366!> \param sab_xb ...
367!> \param sab_xtb_pp ...
368!> \param sab_xtb_nonbond ...
369!> \param sab_almo ...
370!> \param sab_kp ...
371!> \param sab_kp_nosym ...
372!> \param sab_cneo ...
373!> \param particle_set ...
374!> \param energy ...
375!> \param force ...
376!> \param matrix_h ...
377!> \param matrix_h_im ...
378!> \param matrix_ks ...
379!> \param matrix_ks_im ...
380!> \param matrix_vxc ...
381!> \param run_rtp ...
382!> \param rtp ...
383!> \param matrix_h_kp ...
384!> \param matrix_h_im_kp ...
385!> \param matrix_ks_kp ...
386!> \param matrix_ks_im_kp ...
387!> \param matrix_vxc_kp ...
388!> \param kinetic_kp ...
389!> \param matrix_s_kp ...
390!> \param matrix_w_kp ...
391!> \param matrix_s_RI_aux_kp ...
392!> \param matrix_s ...
393!> \param matrix_s_RI_aux ...
394!> \param matrix_w ...
395!> \param matrix_p_mp2 ...
396!> \param matrix_p_mp2_admm ...
397!> \param matrix_vhxc ...
398!> \param rho ...
399!> \param rho_xc ...
400!> \param pw_env ...
401!> \param ewald_env ...
402!> \param ewald_pw ...
403!> \param active_space ...
404!> \param mpools ...
405!> \param input ...
406!> \param para_env ...
407!> \param blacs_env ...
408!> \param scf_control ...
409!> \param rel_control ...
410!> \param kinetic ...
411!> \param qs_charges ...
412!> \param vppl ...
413!> \param xcint_weights ...
414!> \param rho_core ...
415!> \param rho_nlcc ...
416!> \param rho_nlcc_g ...
417!> \param ks_env ...
418!> \param ks_qmmm_env ...
419!> \param wf_history ...
420!> \param scf_env ...
421!> \param local_particles ...
422!> \param local_molecules ...
423!> \param distribution_2d ...
424!> \param dbcsr_dist ...
425!> \param molecule_kind_set ...
426!> \param molecule_set ...
427!> \param subsys ...
428!> \param cp_subsys ...
429!> \param oce ...
430!> \param local_rho_set ...
431!> \param rho_atom_set ...
432!> \param task_list ...
433!> \param task_list_soft ...
434!> \param rho0_atom_set ...
435!> \param rho0_mpole ...
436!> \param rhoz_set ...
437!> \param rhoz_cneo_set ...
438!> \param ecoul_1c ...
439!> \param rho0_s_rs ...
440!> \param rho0_s_gs ...
441!> \param rhoz_cneo_s_rs ...
442!> \param rhoz_cneo_s_gs ...
443!> \param do_kpoints ...
444!> \param has_unit_metric ...
445!> \param requires_mo_derivs ...
446!> \param mo_derivs ...
447!> \param mo_loc_history ...
448!> \param nkind ...
449!> \param natom ...
450!> \param nelectron_total ...
451!> \param nelectron_spin ...
452!> \param efield ...
453!> \param neighbor_list_id ...
454!> \param linres_control ...
455!> \param xas_env ...
456!> \param virial ...
457!> \param cp_ddapc_env ...
458!> \param cp_ddapc_ewald ...
459!> \param outer_scf_history ...
460!> \param outer_scf_ihistory ...
461!> \param x_data ...
462!> \param et_coupling ...
463!> \param dftb_potential ...
464!> \param results ...
465!> \param se_taper ...
466!> \param se_store_int_env ...
467!> \param se_nddo_mpole ...
468!> \param se_nonbond_env ...
469!> \param admm_env ...
470!> \param lri_env ...
471!> \param lri_density ...
472!> \param exstate_env ...
473!> \param ec_env ...
474!> \param harris_env ...
475!> \param dispersion_env ...
476!> \param gcp_env ...
477!> \param vee ...
478!> \param rho_external ...
479!> \param external_vxc ...
480!> \param mask ...
481!> \param mp2_env ...
482!> \param bs_env ...
483!> \param kg_env ...
484!> \param WannierCentres ...
485!> \param atprop ...
486!> \param ls_scf_env ...
487!> \param do_transport ...
488!> \param transport_env ...
489!> \param v_hartree_rspace ...
490!> \param s_mstruct_changed ...
491!> \param rho_changed ...
492!> \param potential_changed ...
493!> \param forces_up_to_date ...
494!> \param mscfg_env ...
495!> \param almo_scf_env ...
496!> \param gradient_history ...
497!> \param variable_history ...
498!> \param embed_pot ...
499!> \param spin_embed_pot ...
500!> \param polar_env ...
501!> \param mos_last_converged ... [SGh]
502!> \param eeq ...
503!> \param rhs ...
504!> \param do_rixs ...
505!> \param tb_tblite ...
506!> \date 23.01.2002
507!> \author MK
508!> \version 1.0
509! **************************************************************************************************
510 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
511 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, &
512 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
513 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
514 sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, &
515 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
516 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
517 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
518 matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, &
519 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
520 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
521 vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, &
522 ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
523 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
524 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
525 task_list, task_list_soft, &
526 rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, &
527 rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, &
528 do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
529 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
530 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
531 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
532 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
533 lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
534 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
535 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
536 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
537 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
538 eeq, rhs, do_rixs, tb_tblite)
539
540 TYPE(qs_environment_type), INTENT(IN) :: qs_env
541 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
542 POINTER :: atomic_kind_set
543 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
544 POINTER :: qs_kind_set
545 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
546 LOGICAL, OPTIONAL :: use_ref_cell
547 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
548 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
549 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
550 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
551 OPTIONAL, POINTER :: sab_orb, sab_all
552 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
553 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
554 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
555 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo
556 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
557 POINTER :: particle_set
558 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
559 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
560 POINTER :: force
561 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
562 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
563 matrix_ks_im, matrix_vxc
564 LOGICAL, OPTIONAL :: run_rtp
565 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
566 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
567 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
568 matrix_s_ri_aux_kp
569 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
570 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
571 matrix_p_mp2, matrix_p_mp2_admm, &
572 matrix_vhxc
573 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
574 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
575 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
576 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
577 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
578 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
579 TYPE(section_vals_type), OPTIONAL, POINTER :: input
580 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
581 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
582 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
583 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
584 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
585 POINTER :: kinetic
586 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
587 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl, xcint_weights
588 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
589 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
590 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
591 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
592 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
593 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
594 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
595 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
596 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
597 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
598 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
599 POINTER :: molecule_kind_set
600 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
601 POINTER :: molecule_set
602 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
603 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
604 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
605 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
606 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
607 POINTER :: rho_atom_set
608 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
609 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
610 POINTER :: rho0_atom_set
611 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
612 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
613 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
614 POINTER :: rhoz_cneo_set
615 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
616 POINTER :: ecoul_1c
617 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
618 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
619 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rhoz_cneo_s_rs
620 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rhoz_cneo_s_gs
621 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
622 requires_mo_derivs
623 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
624 POINTER :: mo_derivs
625 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
626 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
627 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
628 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
629 INTEGER, OPTIONAL :: neighbor_list_id
630 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
631 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
632 TYPE(virial_type), OPTIONAL, POINTER :: virial
633 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
634 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
635 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
636 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
637 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
638 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
639 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
640 OPTIONAL, POINTER :: dftb_potential
641 TYPE(cp_result_type), OPTIONAL, POINTER :: results
642 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
643 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
644 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
645 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
646 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
647 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
648 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
649 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
650 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
651 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
652 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
653 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
654 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
655 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
656 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
657 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
658 TYPE(post_scf_bandstructure_type), OPTIONAL, &
659 POINTER :: bs_env
660 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
661 TYPE(wannier_centres_type), DIMENSION(:), &
662 OPTIONAL, POINTER :: wanniercentres
663 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
664 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
665 LOGICAL, OPTIONAL :: do_transport
666 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
667 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
668 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
669 potential_changed, forces_up_to_date
670 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
671 POINTER :: mscfg_env
672 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
673 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
674 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
675 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
676 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
677 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
678 LOGICAL, OPTIONAL :: do_rixs
679 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
680
681 TYPE(rho0_mpole_type), POINTER :: rho0_m
682
683 NULLIFY (rho0_m)
684 cpassert(ASSOCIATED(qs_env%ks_env))
685
686 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
687 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
688 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
689 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
690 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
691 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
692 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
693 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
694 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
695 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
696 IF (PRESENT(mimic)) mimic = qs_env%mimic
697 IF (PRESENT(mos)) mos => qs_env%mos
698 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
699 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
700 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
701 IF (PRESENT(mpools)) mpools => qs_env%mpools
702 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
703 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
704 ! ZMP pointing vectors
705 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
706 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
707 IF (PRESENT(mask)) mask => qs_env%mask
708 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
709 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
710 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
711 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
712 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
713 IF (PRESENT(oce)) oce => qs_env%oce
714 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
715 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
716 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
717 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
718 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
719 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
720 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
721 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
722 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
723 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
724 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
725 IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
726 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
727 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
728 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
729 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
730 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
731 IF (PRESENT(rtp)) rtp => qs_env%rtp
732 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
733 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
734 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
735 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
736 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
737 IF (PRESENT(active_space)) active_space => qs_env%active_space
738 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
739 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
740
741 ! Embedding potential
742 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
743 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
744
745 ! Polarisability tensor
746 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
747
748 ! EEQ charges
749 IF (PRESENT(eeq)) eeq => qs_env%eeq
750
751 ! Resp charges
752 IF (PRESENT(rhs)) rhs => qs_env%rhs
753
754 IF (PRESENT(local_rho_set)) THEN
755 local_rho_set => qs_env%local_rho_set
756 END IF
757 IF (PRESENT(rho_atom_set)) THEN
758 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
759 END IF
760 IF (PRESENT(rho0_atom_set)) THEN
761 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
762 END IF
763 IF (PRESENT(rho0_mpole)) THEN
764 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
765 END IF
766 IF (PRESENT(rhoz_set)) THEN
767 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
768 END IF
769 IF (PRESENT(rhoz_cneo_set)) THEN
770 CALL get_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
771 END IF
772 IF (PRESENT(ecoul_1c)) THEN
773 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
774 END IF
775 IF (PRESENT(rho0_s_rs)) THEN
776 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
777 IF (ASSOCIATED(rho0_m)) THEN
778 rho0_s_rs => rho0_m%rho0_s_rs
779 END IF
780 END IF
781 IF (PRESENT(rho0_s_gs)) THEN
782 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
783 IF (ASSOCIATED(rho0_m)) THEN
784 rho0_s_gs => rho0_m%rho0_s_gs
785 END IF
786 END IF
787 IF (PRESENT(rhoz_cneo_s_rs)) THEN
788 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
789 IF (ASSOCIATED(rho0_m)) THEN
790 rhoz_cneo_s_rs => rho0_m%rhoz_cneo_s_rs
791 END IF
792 END IF
793 IF (PRESENT(rhoz_cneo_s_gs)) 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_gs => rho0_m%rhoz_cneo_s_gs
797 END IF
798 END IF
799
800 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
801 IF (PRESENT(input)) input => qs_env%input
802 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
803 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
804 IF (PRESENT(x_data)) x_data => qs_env%x_data
805 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
806 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
807 IF (PRESENT(efield)) efield => qs_env%efield
808 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
809
810 CALL get_ks_env(qs_env%ks_env, &
811 v_hartree_rspace=v_hartree_rspace, &
812 s_mstruct_changed=s_mstruct_changed, &
813 rho_changed=rho_changed, &
814 potential_changed=potential_changed, &
815 forces_up_to_date=forces_up_to_date, &
816 matrix_h=matrix_h, &
817 matrix_h_im=matrix_h_im, &
818 matrix_ks=matrix_ks, &
819 matrix_ks_im=matrix_ks_im, &
820 matrix_vxc=matrix_vxc, &
821 kinetic=kinetic, &
822 matrix_s=matrix_s, &
823 matrix_s_ri_aux=matrix_s_ri_aux, &
824 matrix_ks_im_kp=matrix_ks_im_kp, &
825 matrix_w=matrix_w, &
826 matrix_p_mp2=matrix_p_mp2, &
827 matrix_p_mp2_admm=matrix_p_mp2_admm, &
828 matrix_vhxc=matrix_vhxc, &
829 matrix_h_kp=matrix_h_kp, &
830 matrix_h_im_kp=matrix_h_im_kp, &
831 matrix_ks_kp=matrix_ks_kp, &
832 matrix_vxc_kp=matrix_vxc_kp, &
833 kinetic_kp=kinetic_kp, &
834 matrix_s_kp=matrix_s_kp, &
835 matrix_w_kp=matrix_w_kp, &
836 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
837 rho=rho, &
838 rho_xc=rho_xc, &
839 xcint_weights=xcint_weights, &
840 rho_core=rho_core, &
841 rho_nlcc=rho_nlcc, &
842 rho_nlcc_g=rho_nlcc_g, &
843 vppl=vppl, &
844 vee=vee, &
845 neighbor_list_id=neighbor_list_id, &
846 sab_orb=sab_orb, &
847 sab_all=sab_all, &
848 sab_scp=sab_scp, &
849 sab_vdw=sab_vdw, &
850 sac_ae=sac_ae, &
851 sac_ppl=sac_ppl, &
852 sac_lri=sac_lri, &
853 sap_ppnl=sap_ppnl, &
854 sap_oce=sap_oce, &
855 sab_se=sab_se, &
856 sab_lrc=sab_lrc, &
857 sab_tbe=sab_tbe, &
858 sab_xtbe=sab_xtbe, &
859 sab_core=sab_core, &
860 sab_xb=sab_xb, &
861 sab_xtb_pp=sab_xtb_pp, &
862 sab_xtb_nonbond=sab_xtb_nonbond, &
863 sab_almo=sab_almo, &
864 sab_kp=sab_kp, &
865 sab_kp_nosym=sab_kp_nosym, &
866 sab_cneo=sab_cneo, &
867 task_list=task_list, &
868 task_list_soft=task_list_soft, &
869 kpoints=kpoints, &
870 do_kpoints=do_kpoints, &
871 local_molecules=local_molecules, &
872 local_particles=local_particles, &
873 atprop=atprop, &
874 virial=virial, &
875 results=results, &
876 cell=cell, &
877 cell_ref=cell_ref, &
878 use_ref_cell=use_ref_cell, &
879 energy=energy, &
880 force=force, &
881 qs_kind_set=qs_kind_set, &
882 subsys=subsys, &
883 cp_subsys=cp_subsys, &
884 atomic_kind_set=atomic_kind_set, &
885 particle_set=particle_set, &
886 molecule_kind_set=molecule_kind_set, &
887 molecule_set=molecule_set, &
888 natom=natom, &
889 nkind=nkind, &
890 dft_control=dft_control, &
891 dbcsr_dist=dbcsr_dist, &
892 distribution_2d=distribution_2d, &
893 pw_env=pw_env, &
894 para_env=para_env, &
895 blacs_env=blacs_env, &
896 nelectron_total=nelectron_total, &
897 nelectron_spin=nelectron_spin)
898
899 IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
900
901 END SUBROUTINE get_qs_env
902
903! **************************************************************************************************
904!> \brief Initialise the QUICKSTEP environment.
905!> \param qs_env ...
906!> \param globenv ...
907!> \date 25.01.2002
908!> \author MK
909!> \version 1.0
910! **************************************************************************************************
911 SUBROUTINE init_qs_env(qs_env, globenv)
912
913 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
914 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
915
916 NULLIFY (qs_env%ls_scf_env)
917 NULLIFY (qs_env%almo_scf_env)
918 NULLIFY (qs_env%transport_env)
919 NULLIFY (qs_env%image_matrix)
920 NULLIFY (qs_env%ipiv)
921 NULLIFY (qs_env%image_coeff)
922 NULLIFY (qs_env%super_cell)
923 NULLIFY (qs_env%mos)
924 NULLIFY (qs_env%mos_last_converged)
925 NULLIFY (qs_env%mpools)
926 NULLIFY (qs_env%ewald_env)
927 NULLIFY (qs_env%ewald_pw)
928 NULLIFY (qs_env%scf_control)
929 NULLIFY (qs_env%rel_control)
930 NULLIFY (qs_env%qs_charges)
931 ! ZMP initializing arrays
932 NULLIFY (qs_env%rho_external)
933 NULLIFY (qs_env%external_vxc)
934 NULLIFY (qs_env%mask)
935 ! Embedding potential
936 NULLIFY (qs_env%embed_pot)
937 NULLIFY (qs_env%spin_embed_pot)
938
939 ! Polarisability tensor
940 NULLIFY (qs_env%polar_env)
941
942 NULLIFY (qs_env%ks_env)
943 NULLIFY (qs_env%ks_qmmm_env)
944 NULLIFY (qs_env%wf_history)
945 NULLIFY (qs_env%scf_env)
946 NULLIFY (qs_env%oce)
947 NULLIFY (qs_env%local_rho_set)
948 NULLIFY (qs_env%hartree_local)
949 NULLIFY (qs_env%input)
950 NULLIFY (qs_env%linres_control)
951 NULLIFY (qs_env%xas_env)
952 NULLIFY (qs_env%cp_ddapc_env)
953 NULLIFY (qs_env%cp_ddapc_ewald)
954 NULLIFY (qs_env%outer_scf_history)
955 NULLIFY (qs_env%gradient_history)
956 NULLIFY (qs_env%variable_history)
957 NULLIFY (qs_env%x_data)
958 NULLIFY (qs_env%et_coupling)
959 NULLIFY (qs_env%dftb_potential)
960 NULLIFY (qs_env%active_space)
961
962 NULLIFY (qs_env%se_taper)
963 NULLIFY (qs_env%se_store_int_env)
964 NULLIFY (qs_env%se_nddo_mpole)
965 NULLIFY (qs_env%se_nonbond_env)
966 NULLIFY (qs_env%admm_env)
967 NULLIFY (qs_env%efield)
968 NULLIFY (qs_env%lri_env)
969 NULLIFY (qs_env%harris_env)
970 NULLIFY (qs_env%ec_env)
971 NULLIFY (qs_env%exstate_env)
972 NULLIFY (qs_env%lri_density)
973 NULLIFY (qs_env%gcp_env)
974 NULLIFY (qs_env%rtp)
975 NULLIFY (qs_env%mp2_env)
976 NULLIFY (qs_env%bs_env)
977 NULLIFY (qs_env%kg_env)
978 NULLIFY (qs_env%WannierCentres)
979
980 qs_env%outer_scf_ihistory = 0
981 qs_env%broyden_adaptive_sigma = -1.0_dp
982
983 CALL local_rho_set_create(qs_env%local_rho_set)
984 CALL hartree_local_create(qs_env%hartree_local)
985 qs_env%run_rtp = .false.
986 qs_env%linres_run = .false.
987 qs_env%single_point_run = .false.
988 qs_env%qmmm = .false.
989 qs_env%qmmm_periodic = .false.
990 qs_env%mimic = .false.
991 qs_env%requires_mo_derivs = .false.
992 qs_env%requires_matrix_vxc = .false.
993 qs_env%has_unit_metric = .false.
994 qs_env%calc_image_preconditioner = .true.
995 qs_env%do_transport = .false.
996 qs_env%given_embed_pot = .false.
997 qs_env%do_rixs = .false.
998 IF (PRESENT(globenv)) THEN
999 qs_env%target_time = globenv%cp2k_target_time
1000 qs_env%start_time = globenv%cp2k_start_time
1001 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
1002 globenv%run_type_id == energy_force_run)
1003 ELSE
1004 qs_env%target_time = 0.0_dp
1005 qs_env%start_time = 0.0_dp
1006 END IF
1007
1008 qs_env%sim_time = 0._dp
1009 qs_env%sim_step = 0
1010
1011 qs_env%total_zeff_corr = 0.0_dp
1012 qs_env%surface_dipole_moment = 0.0_dp
1013 qs_env%vacuum_level_below = 0.0_dp
1014 qs_env%vacuum_level_above = 0.0_dp
1015 qs_env%surface_dipole_ref_pos = 0.0_dp
1016 qs_env%surface_dipole_switch_off = .false.
1017
1018 ! Zero all variables containing results
1019 NULLIFY (qs_env%mo_derivs)
1020 NULLIFY (qs_env%mo_loc_history)
1021
1022 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
1023
1024 NULLIFY (qs_env%tb_tblite)
1025 NULLIFY (qs_env%gauxc_cache)
1026
1027 END SUBROUTINE init_qs_env
1028
1029! **************************************************************************************************
1030!> \brief Set the QUICKSTEP environment.
1031!> \param qs_env ...
1032!> \param super_cell ...
1033!> \param mos ...
1034!> \param qmmm ...
1035!> \param qmmm_periodic ...
1036!> \param mimic ...
1037!> \param ewald_env ...
1038!> \param ewald_pw ...
1039!> \param mpools ...
1040!> \param rho_external ...
1041!> \param external_vxc ...
1042!> \param mask ...
1043!> \param scf_control ...
1044!> \param rel_control ...
1045!> \param qs_charges ...
1046!> \param ks_env ...
1047!> \param ks_qmmm_env ...
1048!> \param wf_history ...
1049!> \param scf_env ...
1050!> \param active_space ...
1051!> \param input ...
1052!> \param oce ...
1053!> \param rho_atom_set ...
1054!> \param rho0_atom_set ...
1055!> \param rho0_mpole ...
1056!> \param run_rtp ...
1057!> \param rtp ...
1058!> \param rhoz_set ...
1059!> \param rhoz_tot ...
1060!> \param ecoul_1c ...
1061!> \param has_unit_metric ...
1062!> \param requires_mo_derivs ...
1063!> \param mo_derivs ...
1064!> \param mo_loc_history ...
1065!> \param efield ...
1066!> \param rhoz_cneo_set ...
1067!> \param linres_control ...
1068!> \param xas_env ...
1069!> \param cp_ddapc_env ...
1070!> \param cp_ddapc_ewald ...
1071!> \param outer_scf_history ...
1072!> \param outer_scf_ihistory ...
1073!> \param x_data ...
1074!> \param et_coupling ...
1075!> \param dftb_potential ...
1076!> \param se_taper ...
1077!> \param se_store_int_env ...
1078!> \param se_nddo_mpole ...
1079!> \param se_nonbond_env ...
1080!> \param admm_env ...
1081!> \param ls_scf_env ...
1082!> \param do_transport ...
1083!> \param transport_env ...
1084!> \param lri_env ...
1085!> \param lri_density ...
1086!> \param exstate_env ...
1087!> \param ec_env ...
1088!> \param dispersion_env ...
1089!> \param harris_env ...
1090!> \param gcp_env ...
1091!> \param mp2_env ...
1092!> \param bs_env ...
1093!> \param kg_env ...
1094!> \param force ...
1095!> \param kpoints ...
1096!> \param WannierCentres ...
1097!> \param almo_scf_env ...
1098!> \param gradient_history ...
1099!> \param variable_history ...
1100!> \param embed_pot ...
1101!> \param spin_embed_pot ...
1102!> \param polar_env ...
1103!> \param mos_last_converged ... [SGh]
1104!> \param eeq ...
1105!> \param rhs ...
1106!> \param do_rixs ...
1107!> \param tb_tblite ...
1108!> \date 23.01.2002
1109!> \author MK
1110!> \version 1.0
1111! **************************************************************************************************
1112 SUBROUTINE set_qs_env(qs_env, super_cell, &
1113 mos, qmmm, qmmm_periodic, mimic, &
1114 ewald_env, ewald_pw, mpools, &
1115 rho_external, external_vxc, mask, &
1116 scf_control, rel_control, qs_charges, ks_env, &
1117 ks_qmmm_env, wf_history, scf_env, active_space, &
1118 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1119 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1120 mo_loc_history, efield, rhoz_cneo_set, &
1121 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1122 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1123 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1124 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1125 harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1126 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1127 spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
1128
1129 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1130 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1131 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1132 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
1133 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1134 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1135 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1136 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1137 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1138 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1139 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1140 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1141 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1142 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1143 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1144 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1145 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1146 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1147 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1148 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1149 POINTER :: rho_atom_set
1150 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1151 POINTER :: rho0_atom_set
1152 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1153 LOGICAL, OPTIONAL :: run_rtp
1154 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1155 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1156 REAL(dp), OPTIONAL :: rhoz_tot
1157 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1158 POINTER :: ecoul_1c
1159 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1160 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1161 POINTER :: mo_derivs
1162 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1163 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1164 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
1165 POINTER :: rhoz_cneo_set
1166 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1167 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1168 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1169 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1170 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1171 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1172 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1173 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1174 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1175 OPTIONAL, POINTER :: dftb_potential
1176 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1177 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1178 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1179 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1180 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1181 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1182 LOGICAL, OPTIONAL :: do_transport
1183 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1184 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1185 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1186 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1187 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1188 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1189 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1190 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1191 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1192 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1193 POINTER :: bs_env
1194 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1195 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1196 POINTER :: force
1197 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1198 TYPE(wannier_centres_type), DIMENSION(:), &
1199 OPTIONAL, POINTER :: wanniercentres
1200 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1201 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1202 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1203 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1204 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1205 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1206 LOGICAL, OPTIONAL :: do_rixs
1207 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1208
1209 TYPE(qs_subsys_type), POINTER :: subsys
1210
1211 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1212 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1213 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1214 IF (PRESENT(super_cell)) THEN
1215 CALL cell_retain(super_cell)
1216 CALL cell_release(qs_env%super_cell)
1217 qs_env%super_cell => super_cell
1218 END IF
1219 !
1220 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1221 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1222 IF (PRESENT(mimic)) qs_env%mimic = mimic
1223 IF (PRESENT(mos)) qs_env%mos => mos
1224 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1225 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1226 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1227 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1228 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1229 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1230 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1231 IF (PRESENT(oce)) qs_env%oce => oce
1232 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1233 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1234 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1235 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1236 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1237 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1238 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1239 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1240 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1241 IF (PRESENT(rtp)) qs_env%rtp => rtp
1242 IF (PRESENT(efield)) qs_env%efield => efield
1243 IF (PRESENT(active_space)) qs_env%active_space => active_space
1244 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
1245
1246 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1247 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1248 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1249 CALL ewald_env_release(qs_env%ewald_env)
1250 DEALLOCATE (qs_env%ewald_env)
1251 END IF
1252 END IF
1253 qs_env%ewald_env => ewald_env
1254 END IF
1255 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1256 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1257 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1258 CALL ewald_pw_release(qs_env%ewald_pw)
1259 DEALLOCATE (qs_env%ewald_pw)
1260 END IF
1261 END IF
1262 qs_env%ewald_pw => ewald_pw
1263 END IF
1264 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1265 IF (ASSOCIATED(qs_env%scf_control)) THEN
1266 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1267 CALL scf_c_release(qs_env%scf_control)
1268 DEALLOCATE (qs_env%scf_control)
1269 END IF
1270 END IF
1271 qs_env%scf_control => scf_control
1272 END IF
1273 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1274 IF (ASSOCIATED(qs_env%rel_control)) THEN
1275 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1276 CALL rel_c_release(qs_env%rel_control)
1277 DEALLOCATE (qs_env%rel_control)
1278 END IF
1279 END IF
1280 qs_env%rel_control => rel_control
1281 END IF
1282 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1283 IF (ASSOCIATED(qs_env%linres_control)) THEN
1284 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1285 CALL linres_control_release(qs_env%linres_control)
1286 DEALLOCATE (qs_env%linres_control)
1287 END IF
1288 END IF
1289 qs_env%linres_control => linres_control
1290 END IF
1291 ! ZMP associating variables
1292 IF (PRESENT(rho_external)) THEN
1293 IF (ASSOCIATED(qs_env%rho_external)) THEN
1294 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1295 CALL qs_rho_release(qs_env%rho_external)
1296 DEALLOCATE (qs_env%rho_external)
1297 END IF
1298 END IF
1299 qs_env%rho_external => rho_external
1300 END IF
1301 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1302 IF (PRESENT(mask)) qs_env%mask => mask
1303 ! Embedding potential
1304 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1305 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1306
1307 ! Polarisability tensor
1308 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1309
1310 IF (PRESENT(qs_charges)) THEN
1311 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1312 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1313 CALL qs_charges_release(qs_env%qs_charges)
1314 DEALLOCATE (qs_env%qs_charges)
1315 END IF
1316 END IF
1317 qs_env%qs_charges => qs_charges
1318 END IF
1319 IF (PRESENT(ks_qmmm_env)) THEN
1320 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1321 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1322 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1323 DEALLOCATE (qs_env%ks_qmmm_env)
1324 END IF
1325 END IF
1326 qs_env%ks_qmmm_env => ks_qmmm_env
1327 END IF
1328 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1329 IF (ASSOCIATED(qs_env%ks_env)) THEN
1330 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1331 CALL qs_ks_release(qs_env%ks_env)
1332 DEALLOCATE (qs_env%ks_env)
1333 END IF
1334 END IF
1335 qs_env%ks_env => ks_env
1336 END IF
1337 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1338 CALL wfi_retain(wf_history)
1339 CALL wfi_release(qs_env%wf_history)
1340 qs_env%wf_history => wf_history
1341 END IF
1342 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1343 IF (ASSOCIATED(qs_env%scf_env)) THEN
1344 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1345 CALL scf_env_release(qs_env%scf_env)
1346 DEALLOCATE (qs_env%scf_env)
1347 END IF
1348 END IF
1349 qs_env%scf_env => scf_env
1350 END IF
1351 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1352 IF (ASSOCIATED(qs_env%xas_env)) THEN
1353 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1354 CALL xas_env_release(qs_env%xas_env)
1355 DEALLOCATE (qs_env%xas_env)
1356 END IF
1357 END IF
1358 qs_env%xas_env => xas_env
1359 END IF
1360 IF (PRESENT(mpools)) THEN
1361 CALL mpools_retain(mpools)
1362 CALL mpools_release(qs_env%mpools)
1363 qs_env%mpools => mpools
1364 END IF
1365 IF (PRESENT(rho_atom_set)) THEN
1366 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1367 END IF
1368 IF (PRESENT(rho0_atom_set)) THEN
1369 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1370 END IF
1371 IF (PRESENT(rho0_mpole)) THEN
1372 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1373 END IF
1374 IF (PRESENT(rhoz_set)) THEN
1375 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1376 END IF
1377 IF (PRESENT(rhoz_cneo_set)) THEN
1378 CALL set_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
1379 END IF
1380 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1381 IF (PRESENT(ecoul_1c)) THEN
1382 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1383 END IF
1384 IF (PRESENT(input)) THEN
1385 CALL section_vals_retain(input)
1386 CALL section_vals_release(qs_env%input)
1387 qs_env%input => input
1388 END IF
1389 IF (PRESENT(cp_ddapc_env)) THEN
1390 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1391 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1392 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1393 DEALLOCATE (qs_env%cp_ddapc_env)
1394 END IF
1395 END IF
1396 qs_env%cp_ddapc_env => cp_ddapc_env
1397 END IF
1398 IF (PRESENT(cp_ddapc_ewald)) THEN
1399 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1400 END IF
1401 IF (PRESENT(x_data)) qs_env%x_data => x_data
1402 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1403 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1404 IF (PRESENT(se_taper)) THEN
1405 CALL se_taper_release(qs_env%se_taper)
1406 qs_env%se_taper => se_taper
1407 END IF
1408 IF (PRESENT(se_store_int_env)) THEN
1409 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1410 qs_env%se_store_int_env => se_store_int_env
1411 END IF
1412 IF (PRESENT(se_nddo_mpole)) THEN
1413 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1414 qs_env%se_nddo_mpole => se_nddo_mpole
1415 END IF
1416 IF (PRESENT(se_nonbond_env)) THEN
1417 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1418 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1419 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1420 DEALLOCATE (qs_env%se_nonbond_env)
1421 END IF
1422 END IF
1423 qs_env%se_nonbond_env => se_nonbond_env
1424 END IF
1425 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1426 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1427 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1428 IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1429 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1430 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1431 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1432 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1433 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1434 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1435
1436 ! EEQ charges
1437 IF (PRESENT(eeq)) qs_env%eeq => eeq
1438
1439 ! Resp charges
1440 IF (PRESENT(rhs)) qs_env%rhs => rhs
1441
1442 IF (PRESENT(force)) THEN
1443 CALL get_qs_env(qs_env, subsys=subsys)
1444 CALL qs_subsys_set(subsys, force=force)
1445 END IF
1446
1447 IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1448
1449 END SUBROUTINE set_qs_env
1450
1451! **************************************************************************************************
1452!> \brief allocates and intitializes a qs_env
1453!> \param qs_env the object to create
1454!> \param globenv ...
1455!> \par History
1456!> 12.2002 created [fawzi]
1457!> \author Fawzi Mohamed
1458! **************************************************************************************************
1459 SUBROUTINE qs_env_create(qs_env, globenv)
1460 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1461 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1462
1463 CALL init_qs_env(qs_env, globenv=globenv)
1464 END SUBROUTINE qs_env_create
1465
1466! **************************************************************************************************
1467!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1468!> \param qs_env the object to release
1469!> \par History
1470!> 12.2002 created [fawzi]
1471!> 06.2018 polar_env added (MK)
1472!> \author Fawzi Mohamed
1473! **************************************************************************************************
1474 SUBROUTINE qs_env_release(qs_env)
1475 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1476
1477 INTEGER :: i
1478
1479 CALL cell_release(qs_env%super_cell)
1480 IF (ASSOCIATED(qs_env%mos)) THEN
1481 DO i = 1, SIZE(qs_env%mos)
1482 CALL deallocate_mo_set(qs_env%mos(i))
1483 END DO
1484 DEALLOCATE (qs_env%mos)
1485 END IF
1486 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1487 DO i = 1, SIZE(qs_env%mos_last_converged)
1488 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1489 END DO
1490 DEALLOCATE (qs_env%mos_last_converged)
1491 END IF
1492
1493 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1494 DO i = 1, SIZE(qs_env%mo_derivs)
1495 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1496 END DO
1497 DEALLOCATE (qs_env%mo_derivs)
1498 END IF
1499
1500 CALL cp_fm_release(qs_env%mo_loc_history)
1501
1502 IF (ASSOCIATED(qs_env%rtp)) THEN
1503 CALL rt_prop_release(qs_env%rtp)
1504 DEALLOCATE (qs_env%rtp)
1505 END IF
1506 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1507 DEALLOCATE (qs_env%outer_scf_history)
1508 qs_env%outer_scf_ihistory = 0
1509 END IF
1510 IF (ASSOCIATED(qs_env%gradient_history)) THEN
1511 DEALLOCATE (qs_env%gradient_history)
1512 END IF
1513 IF (ASSOCIATED(qs_env%variable_history)) THEN
1514 DEALLOCATE (qs_env%variable_history)
1515 END IF
1516 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1517 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1518 CALL local_rho_set_release(qs_env%local_rho_set)
1519 END IF
1520 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1521 CALL hartree_local_release(qs_env%hartree_local)
1522 END IF
1523 IF (ASSOCIATED(qs_env%scf_control)) THEN
1524 CALL scf_c_release(qs_env%scf_control)
1525 DEALLOCATE (qs_env%scf_control)
1526 END IF
1527 IF (ASSOCIATED(qs_env%rel_control)) THEN
1528 CALL rel_c_release(qs_env%rel_control)
1529 DEALLOCATE (qs_env%rel_control)
1530 END IF
1531
1532 IF (ASSOCIATED(qs_env%linres_control)) THEN
1533 CALL linres_control_release(qs_env%linres_control)
1534 DEALLOCATE (qs_env%linres_control)
1535 END IF
1536
1537 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1538 CALL almo_scf_env_release(qs_env%almo_scf_env)
1539 END IF
1540
1541 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1542 CALL ls_scf_release(qs_env%ls_scf_env)
1543 END IF
1544 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1545 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1546 DEALLOCATE (qs_env%molecular_scf_guess_env)
1547 END IF
1548
1549 IF (ASSOCIATED(qs_env%transport_env)) THEN
1550 CALL transport_env_release(qs_env%transport_env)
1551 END IF
1552
1553 !Only if do_xas_calculation
1554 IF (ASSOCIATED(qs_env%xas_env)) THEN
1555 CALL xas_env_release(qs_env%xas_env)
1556 DEALLOCATE (qs_env%xas_env)
1557 END IF
1558 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1559 CALL ewald_env_release(qs_env%ewald_env)
1560 DEALLOCATE (qs_env%ewald_env)
1561 END IF
1562 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1563 CALL ewald_pw_release(qs_env%ewald_pw)
1564 DEALLOCATE (qs_env%ewald_pw)
1565 END IF
1566 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1567 DEALLOCATE (qs_env%image_matrix)
1568 END IF
1569 IF (ASSOCIATED(qs_env%ipiv)) THEN
1570 DEALLOCATE (qs_env%ipiv)
1571 END IF
1572 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1573 DEALLOCATE (qs_env%image_coeff)
1574 END IF
1575 ! ZMP
1576 IF (ASSOCIATED(qs_env%rho_external)) THEN
1577 CALL qs_rho_release(qs_env%rho_external)
1578 DEALLOCATE (qs_env%rho_external)
1579 END IF
1580 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1581 CALL qs_env%external_vxc%release()
1582 DEALLOCATE (qs_env%external_vxc)
1583 END IF
1584 IF (ASSOCIATED(qs_env%mask)) THEN
1585 CALL qs_env%mask%release()
1586 DEALLOCATE (qs_env%mask)
1587 END IF
1588 IF (ASSOCIATED(qs_env%active_space)) THEN
1589 CALL release_active_space_type(qs_env%active_space)
1590 END IF
1591 ! Embedding potentials if provided as input
1592 IF (qs_env%given_embed_pot) THEN
1593 CALL qs_env%embed_pot%release()
1594 DEALLOCATE (qs_env%embed_pot)
1595 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1596 CALL qs_env%spin_embed_pot%release()
1597 DEALLOCATE (qs_env%spin_embed_pot)
1598 END IF
1599 END IF
1600
1601 ! Polarisability tensor
1602 CALL polar_env_release(qs_env%polar_env)
1603
1604 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1605 CALL qs_charges_release(qs_env%qs_charges)
1606 DEALLOCATE (qs_env%qs_charges)
1607 END IF
1608 IF (ASSOCIATED(qs_env%ks_env)) THEN
1609 CALL qs_ks_release(qs_env%ks_env)
1610 DEALLOCATE (qs_env%ks_env)
1611 END IF
1612 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1613 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1614 DEALLOCATE (qs_env%ks_qmmm_env)
1615 END IF
1616 CALL wfi_release(qs_env%wf_history)
1617 IF (ASSOCIATED(qs_env%scf_env)) THEN
1618 CALL scf_env_release(qs_env%scf_env)
1619 DEALLOCATE (qs_env%scf_env)
1620 END IF
1621 CALL mpools_release(qs_env%mpools)
1622 CALL section_vals_release(qs_env%input)
1623 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1624 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1625 DEALLOCATE (qs_env%cp_ddapc_env)
1626 END IF
1627 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1628 CALL efield_berry_release(qs_env%efield)
1629 IF (ASSOCIATED(qs_env%x_data)) THEN
1630 CALL hfx_release(qs_env%x_data)
1631 END IF
1632 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1633 CALL et_coupling_release(qs_env%et_coupling)
1634 END IF
1635 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1636 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1637 END IF
1638 IF (ASSOCIATED(qs_env%se_taper)) THEN
1639 CALL se_taper_release(qs_env%se_taper)
1640 END IF
1641 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1642 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1643 END IF
1644 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1645 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1646 END IF
1647 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1648 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1649 DEALLOCATE (qs_env%se_nonbond_env)
1650 END IF
1651 IF (ASSOCIATED(qs_env%admm_env)) THEN
1652 CALL admm_env_release(qs_env%admm_env)
1653 END IF
1654 IF (ASSOCIATED(qs_env%lri_env)) THEN
1655 CALL lri_env_release(qs_env%lri_env)
1656 DEALLOCATE (qs_env%lri_env)
1657 END IF
1658 IF (ASSOCIATED(qs_env%lri_density)) THEN
1659 CALL lri_density_release(qs_env%lri_density)
1660 DEALLOCATE (qs_env%lri_density)
1661 END IF
1662 IF (ASSOCIATED(qs_env%harris_env)) THEN
1663 CALL harris_env_release(qs_env%harris_env)
1664 END IF
1665 IF (ASSOCIATED(qs_env%ec_env)) THEN
1666 CALL ec_env_release(qs_env%ec_env)
1667 END IF
1668 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1669 CALL exstate_release(qs_env%exstate_env)
1670 END IF
1671 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1672 CALL mp2_env_release(qs_env%mp2_env)
1673 DEALLOCATE (qs_env%mp2_env)
1674 NULLIFY (qs_env%mp2_env)
1675 END IF
1676 IF (ASSOCIATED(qs_env%bs_env)) THEN
1677 CALL bs_env_release(qs_env%bs_env)
1678 END IF
1679 IF (ASSOCIATED(qs_env%kg_env)) THEN
1680 CALL kg_env_release(qs_env%kg_env)
1681 END IF
1682
1683 ! dispersion
1684 CALL qs_dispersion_release(qs_env%dispersion_env)
1685 ! gCP
1686 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1687 CALL qs_gcp_release(qs_env%gcp_env)
1688 END IF
1689
1690 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1691 DO i = 1, SIZE(qs_env%WannierCentres)
1692 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1693 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1694 END DO
1695 DEALLOCATE (qs_env%WannierCentres)
1696 END IF
1697 ! EEQ charges
1698 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1699 ! Resp chargeqq
1700 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1701
1702 ! tblite
1703 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1704 CALL deallocate_tblite_type(qs_env%tb_tblite)
1705 END IF
1706
1707 IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
1708 CALL gauxc_cache_release(qs_env%gauxc_cache)
1709 DEALLOCATE (qs_env%gauxc_cache)
1710 END IF
1711
1712 END SUBROUTINE qs_env_release
1713
1714! **************************************************************************************************
1715!> \brief releases part of the given qs_env in order to save memory
1716!> \param qs_env the object to release
1717!> \par History
1718!> 04.2022 created [JGH]
1719! **************************************************************************************************
1720 SUBROUTINE qs_env_part_release(qs_env)
1721 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1722
1723 INTEGER :: i
1724
1725 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1726 DO i = 1, SIZE(qs_env%mos_last_converged)
1727 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1728 END DO
1729 DEALLOCATE (qs_env%mos_last_converged)
1730 END IF
1731
1732 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1733 DO i = 1, SIZE(qs_env%mo_derivs)
1734 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1735 END DO
1736 DEALLOCATE (qs_env%mo_derivs)
1737 END IF
1738
1739 CALL cp_fm_release(qs_env%mo_loc_history)
1740
1741 IF (ASSOCIATED(qs_env%rtp)) THEN
1742 CALL rt_prop_release(qs_env%rtp)
1743 DEALLOCATE (qs_env%rtp)
1744 END IF
1745 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1746 DEALLOCATE (qs_env%outer_scf_history)
1747 qs_env%outer_scf_ihistory = 0
1748 END IF
1749 IF (ASSOCIATED(qs_env%gradient_history)) THEN
1750 DEALLOCATE (qs_env%gradient_history)
1751 END IF
1752 IF (ASSOCIATED(qs_env%variable_history)) THEN
1753 DEALLOCATE (qs_env%variable_history)
1754 END IF
1755 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1756 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1757 CALL local_rho_set_release(qs_env%local_rho_set)
1758 END IF
1759 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1760 CALL hartree_local_release(qs_env%hartree_local)
1761 END IF
1762 IF (ASSOCIATED(qs_env%scf_control)) THEN
1763 CALL scf_c_release(qs_env%scf_control)
1764 DEALLOCATE (qs_env%scf_control)
1765 END IF
1766 IF (ASSOCIATED(qs_env%rel_control)) THEN
1767 CALL rel_c_release(qs_env%rel_control)
1768 DEALLOCATE (qs_env%rel_control)
1769 END IF
1770
1771 IF (ASSOCIATED(qs_env%linres_control)) THEN
1772 CALL linres_control_release(qs_env%linres_control)
1773 DEALLOCATE (qs_env%linres_control)
1774 END IF
1775
1776 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1777 CALL almo_scf_env_release(qs_env%almo_scf_env)
1778 END IF
1779
1780 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1781 CALL ls_scf_release(qs_env%ls_scf_env)
1782 END IF
1783 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1784 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1785 DEALLOCATE (qs_env%molecular_scf_guess_env)
1786 END IF
1787
1788 IF (ASSOCIATED(qs_env%transport_env)) THEN
1789 CALL transport_env_release(qs_env%transport_env)
1790 END IF
1791
1792 !Only if do_xas_calculation
1793 IF (ASSOCIATED(qs_env%xas_env)) THEN
1794 CALL xas_env_release(qs_env%xas_env)
1795 DEALLOCATE (qs_env%xas_env)
1796 END IF
1797 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1798 CALL ewald_env_release(qs_env%ewald_env)
1799 DEALLOCATE (qs_env%ewald_env)
1800 END IF
1801 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1802 CALL ewald_pw_release(qs_env%ewald_pw)
1803 DEALLOCATE (qs_env%ewald_pw)
1804 END IF
1805 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1806 DEALLOCATE (qs_env%image_matrix)
1807 END IF
1808 IF (ASSOCIATED(qs_env%ipiv)) THEN
1809 DEALLOCATE (qs_env%ipiv)
1810 END IF
1811 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1812 DEALLOCATE (qs_env%image_coeff)
1813 END IF
1814 ! ZMP
1815 IF (ASSOCIATED(qs_env%rho_external)) THEN
1816 CALL qs_rho_release(qs_env%rho_external)
1817 DEALLOCATE (qs_env%rho_external)
1818 END IF
1819 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1820 CALL qs_env%external_vxc%release()
1821 DEALLOCATE (qs_env%external_vxc)
1822 END IF
1823 IF (ASSOCIATED(qs_env%mask)) THEN
1824 CALL qs_env%mask%release()
1825 DEALLOCATE (qs_env%mask)
1826 END IF
1827 IF (ASSOCIATED(qs_env%active_space)) THEN
1828 CALL release_active_space_type(qs_env%active_space)
1829 END IF
1830 ! Embedding potentials if provided as input
1831 IF (qs_env%given_embed_pot) THEN
1832 CALL qs_env%embed_pot%release()
1833 DEALLOCATE (qs_env%embed_pot)
1834 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1835 CALL qs_env%spin_embed_pot%release()
1836 DEALLOCATE (qs_env%spin_embed_pot)
1837 END IF
1838 END IF
1839
1840 ! Polarisability tensor
1841 CALL polar_env_release(qs_env%polar_env)
1842
1843 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1844 CALL qs_charges_release(qs_env%qs_charges)
1845 DEALLOCATE (qs_env%qs_charges)
1846 END IF
1847 CALL qs_ks_part_release(qs_env%ks_env)
1848 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1849 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1850 DEALLOCATE (qs_env%ks_qmmm_env)
1851 END IF
1852 CALL wfi_release(qs_env%wf_history)
1853 IF (ASSOCIATED(qs_env%scf_env)) THEN
1854 CALL scf_env_release(qs_env%scf_env)
1855 DEALLOCATE (qs_env%scf_env)
1856 END IF
1857 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1858 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1859 DEALLOCATE (qs_env%cp_ddapc_env)
1860 END IF
1861 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1862 CALL efield_berry_release(qs_env%efield)
1863 IF (ASSOCIATED(qs_env%x_data)) THEN
1864 CALL hfx_release(qs_env%x_data)
1865 END IF
1866 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1867 CALL et_coupling_release(qs_env%et_coupling)
1868 END IF
1869 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1870 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1871 END IF
1872 IF (ASSOCIATED(qs_env%se_taper)) THEN
1873 CALL se_taper_release(qs_env%se_taper)
1874 END IF
1875 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1876 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1877 END IF
1878 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1879 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1880 END IF
1881 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1882 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1883 DEALLOCATE (qs_env%se_nonbond_env)
1884 END IF
1885 IF (ASSOCIATED(qs_env%admm_env)) THEN
1886 CALL admm_env_release(qs_env%admm_env)
1887 END IF
1888 IF (ASSOCIATED(qs_env%lri_env)) THEN
1889 CALL lri_env_release(qs_env%lri_env)
1890 DEALLOCATE (qs_env%lri_env)
1891 END IF
1892 IF (ASSOCIATED(qs_env%lri_density)) THEN
1893 CALL lri_density_release(qs_env%lri_density)
1894 DEALLOCATE (qs_env%lri_density)
1895 END IF
1896 IF (ASSOCIATED(qs_env%harris_env)) THEN
1897 CALL harris_env_release(qs_env%harris_env)
1898 END IF
1899 IF (ASSOCIATED(qs_env%ec_env)) THEN
1900 CALL ec_env_release(qs_env%ec_env)
1901 END IF
1902 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1903 CALL exstate_release(qs_env%exstate_env)
1904 END IF
1905 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1906 CALL mp2_env_release(qs_env%mp2_env)
1907 DEALLOCATE (qs_env%mp2_env)
1908 NULLIFY (qs_env%mp2_env)
1909 END IF
1910 IF (ASSOCIATED(qs_env%kg_env)) THEN
1911 CALL kg_env_release(qs_env%kg_env)
1912 END IF
1913
1914 ! dispersion
1915 CALL qs_dispersion_release(qs_env%dispersion_env)
1916 ! gCP
1917 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1918 CALL qs_gcp_release(qs_env%gcp_env)
1919 END IF
1920
1921 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1922 DO i = 1, SIZE(qs_env%WannierCentres)
1923 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1924 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1925 END DO
1926 DEALLOCATE (qs_env%WannierCentres)
1927 END IF
1928 ! EEQ charges
1929 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1930 ! Resp charges
1931 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1932
1933 ! tblite
1934 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1935 CALL deallocate_tblite_type(qs_env%tb_tblite)
1936 END IF
1937
1938 IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
1939 CALL gauxc_cache_release(qs_env%gauxc_cache)
1940 DEALLOCATE (qs_env%gauxc_cache)
1941 END IF
1942
1943 END SUBROUTINE qs_env_part_release
1944
1945END 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:668
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:651
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:436
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:469
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:183
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:147
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:539
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:1475
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:1721
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:1460
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:1128
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:356
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:260
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:183
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:199
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:308
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:116
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:364
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:758
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:187
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:767
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:152
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:345
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:154
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:222
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:47
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:99
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:103
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:131
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:46
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:52