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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#include "./base/base_uses.f90"
167
168 IMPLICIT NONE
169
170 PRIVATE
171
172 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
173
174! *** Public data types ***
175
176 PUBLIC :: qs_environment_type
177
178! *** Public subroutines ***
179
180 PUBLIC :: get_qs_env, &
181 qs_env_create, &
182 qs_env_release, &
183 qs_env_part_release, &
184 set_qs_env
185
186! **************************************************************************************************
187!> \param local_rho_set contains the atomic, compensations and core densities
188!> and the local parts of the xc terms
189!> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
190!> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
191!> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
192!> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
193!> \param xas_env temporary information for xas calculation
194!> \param dftb_potential pair potentials for use with DFTB
195!> \param dispersion_env environment for use with QS dispersion
196!>
197!> compatibility get (things that you should get from the subsys):
198!> \param atomic_kind_set array with infos about the species (atomic_kinds)
199!> present in the system
200!> \param particle_set info on the atoms you simulate, pos,...
201!> \param local_particles which particles ar local to this processor
202!> new:
203!> \param local_molecules which molecules are local to this processor
204!> \param molecule_kind_set description of the molecule kinds
205!> \param molecule_set all the molecule description
206!> \param rtp all data needed for real time propagation
207!> \param x contains data used in Hartree-Fock-Exchange calculations
208!> \param task_list the list of tasks used in collocate and integrate
209!> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
210!> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
211!> \param molecular_scf_guess_env contains inforamation about and results of claculations
212!> on separate molecules
213!> \par History
214!> 11.2002 added doc and attribute description [fawzi]
215!> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
216!> 06.2018 polar_env added (MK)
217!> \author Matthias Krack & fawzi
218! **************************************************************************************************
219
220 TYPE qs_environment_type
221 LOGICAL :: qmmm = .false., qmmm_periodic = .false.
222 LOGICAL :: mimic = .false.
223 LOGICAL :: requires_mo_derivs = .false.
224 LOGICAL :: requires_matrix_vxc = .false.
225 LOGICAL :: has_unit_metric = .false.
226 LOGICAL :: run_rtp = .false.
227 LOGICAL :: linres_run = .false.
228 LOGICAL :: calc_image_preconditioner = .false.
229 LOGICAL :: do_transport = .false.
230 LOGICAL :: single_point_run = .false.
231 LOGICAL :: given_embed_pot = .false.
232 LOGICAL :: energy_correction = .false.
233 LOGICAL :: harris_method = .false.
234 LOGICAL :: do_rixs = .false.
235 REAL(kind=dp) :: sim_time = -1.0_dp
236 REAL(kind=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
237 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix => null()
238 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff => null()
239 INTEGER, DIMENSION(:), POINTER :: ipiv => null()
240 INTEGER :: sim_step = -1
241 TYPE(ls_scf_env_type), POINTER :: ls_scf_env => null()
242 TYPE(almo_scf_env_type), POINTER :: almo_scf_env => null()
243 TYPE(transport_env_type), POINTER :: transport_env => null()
244 TYPE(cell_type), POINTER :: super_cell => null()
245 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => null()
246 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => null()
247 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => null()
248 TYPE(scf_control_type), POINTER :: scf_control => null()
249 TYPE(rel_control_type), POINTER :: rel_control => null()
250 ! ZMP adding variables
251 TYPE(qs_rho_type), POINTER :: rho_external => null()
252 TYPE(pw_r3d_rs_type), POINTER :: external_vxc => null()
253 TYPE(pw_r3d_rs_type), POINTER :: mask => null()
254 TYPE(qs_charges_type), POINTER :: qs_charges => null()
255 TYPE(qs_ks_env_type), POINTER :: ks_env => null()
256 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => null()
257 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => null()
258 TYPE(qs_wf_history_type), POINTER :: wf_history => null()
259 TYPE(qs_scf_env_type), POINTER :: scf_env => null()
260 TYPE(qs_matrix_pools_type), POINTER :: mpools => null()
261 TYPE(oce_matrix_type), POINTER :: oce => null()
262 TYPE(local_rho_type), POINTER :: local_rho_set => null()
263 TYPE(hartree_local_type), POINTER :: hartree_local => null()
264 TYPE(section_vals_type), POINTER :: input => null()
265 TYPE(linres_control_type), POINTER :: linres_control => null()
266 TYPE(xas_environment_type), POINTER :: xas_env => null()
267 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => null()
268 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => null()
269 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history => null()
270 INTEGER :: outer_scf_ihistory = -1
271 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history => null(), &
272 variable_history => null()
273 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
274 TYPE(et_coupling_type), POINTER :: et_coupling => null()
275 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => null()
276 TYPE(admm_type), POINTER :: admm_env => null()
277 TYPE(active_space_type), POINTER :: active_space => null()
278 ! LRI
279 TYPE(lri_environment_type), POINTER :: lri_env => null()
280 TYPE(lri_density_type), POINTER :: lri_density => null()
281 ! Harris model
282 TYPE(harris_type), POINTER :: harris_env => null()
283 ! Energy correction
284 TYPE(energy_correction_type), POINTER :: ec_env => null()
285 ! Excited States
286 LOGICAL :: excited_state = .false.
287 TYPE(excited_energy_type), POINTER :: exstate_env => null()
288 ! Empirical dispersion
289 TYPE(qs_dispersion_type), POINTER :: dispersion_env => null()
290 ! Empirical geometrical BSSE correction
291 TYPE(qs_gcp_type), POINTER :: gcp_env => null()
292 ! Semi-empirical and DFTB types
293 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
294 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
295 ! Semi-empirical types
296 TYPE(se_taper_type), POINTER :: se_taper => null()
297 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => null()
298 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => null()
299 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => null()
300 TYPE(rt_prop_type), POINTER :: rtp => null()
301 TYPE(efield_berry_type), POINTER :: efield => null()
302 ! a history for the broyden ot
303 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
304 TYPE(mp2_type), POINTER :: mp2_env => null()
305 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
306 TYPE(kg_environment_type), POINTER :: kg_env => null()
307 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
308 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
309 ! Subsystem densities
310 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => null()
311 ! Embedding potential
312 TYPE(pw_r3d_rs_type), POINTER :: embed_pot => null()
313 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => null()
314 ! Polarizability tensor
315 TYPE(polar_env_type), POINTER :: polar_env => null()
316 ! EEQ charges
317 REAL(kind=dp), DIMENSION(:), POINTER :: eeq => null()
318 ! Resp charges
319 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
320 REAL(kind=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
321 LOGICAL :: surface_dipole_switch_off = .false.
322 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => null()
323 ! tblite
324 TYPE(tblite_type), POINTER :: tb_tblite => null()
325 END TYPE qs_environment_type
326
327CONTAINS
328
329! **************************************************************************************************
330!> \brief Get the QUICKSTEP environment.
331!> \param qs_env ...
332!> \param atomic_kind_set ...
333!> \param qs_kind_set ...
334!> \param cell ...
335!> \param super_cell ...
336!> \param cell_ref ...
337!> \param use_ref_cell ...
338!> \param kpoints ...
339!> \param dft_control ...
340!> \param mos ...
341!> \param sab_orb ...
342!> \param sab_all ...
343!> \param qmmm ...
344!> \param qmmm_periodic ...
345!> \param mimic ...
346!> \param sac_ae ...
347!> \param sac_ppl ...
348!> \param sac_lri ...
349!> \param sap_ppnl ...
350!> \param sab_vdw ...
351!> \param sab_scp ...
352!> \param sap_oce ...
353!> \param sab_lrc ...
354!> \param sab_se ...
355!> \param sab_xtbe ...
356!> \param sab_tbe ...
357!> \param sab_core ...
358!> \param sab_xb ...
359!> \param sab_xtb_pp ...
360!> \param sab_xtb_nonbond ...
361!> \param sab_almo ...
362!> \param sab_kp ...
363!> \param sab_kp_nosym ...
364!> \param sab_cneo ...
365!> \param particle_set ...
366!> \param energy ...
367!> \param force ...
368!> \param matrix_h ...
369!> \param matrix_h_im ...
370!> \param matrix_ks ...
371!> \param matrix_ks_im ...
372!> \param matrix_vxc ...
373!> \param run_rtp ...
374!> \param rtp ...
375!> \param matrix_h_kp ...
376!> \param matrix_h_im_kp ...
377!> \param matrix_ks_kp ...
378!> \param matrix_ks_im_kp ...
379!> \param matrix_vxc_kp ...
380!> \param kinetic_kp ...
381!> \param matrix_s_kp ...
382!> \param matrix_w_kp ...
383!> \param matrix_s_RI_aux_kp ...
384!> \param matrix_s ...
385!> \param matrix_s_RI_aux ...
386!> \param matrix_w ...
387!> \param matrix_p_mp2 ...
388!> \param matrix_p_mp2_admm ...
389!> \param rho ...
390!> \param rho_xc ...
391!> \param pw_env ...
392!> \param ewald_env ...
393!> \param ewald_pw ...
394!> \param active_space ...
395!> \param mpools ...
396!> \param input ...
397!> \param para_env ...
398!> \param blacs_env ...
399!> \param scf_control ...
400!> \param rel_control ...
401!> \param kinetic ...
402!> \param qs_charges ...
403!> \param vppl ...
404!> \param rho_core ...
405!> \param rho_nlcc ...
406!> \param rho_nlcc_g ...
407!> \param ks_env ...
408!> \param ks_qmmm_env ...
409!> \param wf_history ...
410!> \param scf_env ...
411!> \param local_particles ...
412!> \param local_molecules ...
413!> \param distribution_2d ...
414!> \param dbcsr_dist ...
415!> \param molecule_kind_set ...
416!> \param molecule_set ...
417!> \param subsys ...
418!> \param cp_subsys ...
419!> \param oce ...
420!> \param local_rho_set ...
421!> \param rho_atom_set ...
422!> \param task_list ...
423!> \param task_list_soft ...
424!> \param rho0_atom_set ...
425!> \param rho0_mpole ...
426!> \param rhoz_set ...
427!> \param rhoz_cneo_set ...
428!> \param ecoul_1c ...
429!> \param rho0_s_rs ...
430!> \param rho0_s_gs ...
431!> \param rhoz_cneo_s_rs ...
432!> \param rhoz_cneo_s_gs ...
433!> \param do_kpoints ...
434!> \param has_unit_metric ...
435!> \param requires_mo_derivs ...
436!> \param mo_derivs ...
437!> \param mo_loc_history ...
438!> \param nkind ...
439!> \param natom ...
440!> \param nelectron_total ...
441!> \param nelectron_spin ...
442!> \param efield ...
443!> \param neighbor_list_id ...
444!> \param linres_control ...
445!> \param xas_env ...
446!> \param virial ...
447!> \param cp_ddapc_env ...
448!> \param cp_ddapc_ewald ...
449!> \param outer_scf_history ...
450!> \param outer_scf_ihistory ...
451!> \param x_data ...
452!> \param et_coupling ...
453!> \param dftb_potential ...
454!> \param results ...
455!> \param se_taper ...
456!> \param se_store_int_env ...
457!> \param se_nddo_mpole ...
458!> \param se_nonbond_env ...
459!> \param admm_env ...
460!> \param lri_env ...
461!> \param lri_density ...
462!> \param exstate_env ...
463!> \param ec_env ...
464!> \param harris_env ...
465!> \param dispersion_env ...
466!> \param gcp_env ...
467!> \param vee ...
468!> \param rho_external ...
469!> \param external_vxc ...
470!> \param mask ...
471!> \param mp2_env ...
472!> \param bs_env ...
473!> \param kg_env ...
474!> \param WannierCentres ...
475!> \param atprop ...
476!> \param ls_scf_env ...
477!> \param do_transport ...
478!> \param transport_env ...
479!> \param v_hartree_rspace ...
480!> \param s_mstruct_changed ...
481!> \param rho_changed ...
482!> \param potential_changed ...
483!> \param forces_up_to_date ...
484!> \param mscfg_env ...
485!> \param almo_scf_env ...
486!> \param gradient_history ...
487!> \param variable_history ...
488!> \param embed_pot ...
489!> \param spin_embed_pot ...
490!> \param polar_env ...
491!> \param mos_last_converged ... [SGh]
492!> \param eeq ...
493!> \param rhs ...
494!> \param do_rixs ...
495!> \param tb_tblite ...
496!> \date 23.01.2002
497!> \author MK
498!> \version 1.0
499! **************************************************************************************************
500 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
501 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, &
502 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
503 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
504 sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, &
505 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
506 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
507 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
508 matrix_p_mp2, matrix_p_mp2_admm, rho, &
509 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
510 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
511 vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
512 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
513 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
514 task_list, task_list_soft, &
515 rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, &
516 rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, &
517 do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
518 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
519 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
520 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
521 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
522 lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
523 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
524 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
525 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
526 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
527 eeq, rhs, do_rixs, tb_tblite)
528
529 TYPE(qs_environment_type), INTENT(IN) :: qs_env
530 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
531 POINTER :: atomic_kind_set
532 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
533 POINTER :: qs_kind_set
534 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
535 LOGICAL, OPTIONAL :: use_ref_cell
536 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
537 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
538 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
539 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
540 OPTIONAL, POINTER :: sab_orb, sab_all
541 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
542 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
543 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
544 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo
545 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
546 POINTER :: particle_set
547 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
548 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
549 POINTER :: force
550 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
551 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
552 matrix_ks_im, matrix_vxc
553 LOGICAL, OPTIONAL :: run_rtp
554 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
555 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
556 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
557 matrix_s_ri_aux_kp
558 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
559 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
560 matrix_p_mp2, matrix_p_mp2_admm
561 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
562 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
563 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
564 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
565 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
566 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
567 TYPE(section_vals_type), OPTIONAL, POINTER :: input
568 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
569 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
570 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
571 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
572 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
573 POINTER :: kinetic
574 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
575 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
576 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
577 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
578 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
579 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
580 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
581 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
582 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
583 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
584 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
585 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
586 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
587 POINTER :: molecule_kind_set
588 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
589 POINTER :: molecule_set
590 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
591 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
592 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
593 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
594 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
595 POINTER :: rho_atom_set
596 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
597 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
598 POINTER :: rho0_atom_set
599 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
600 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
601 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
602 POINTER :: rhoz_cneo_set
603 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
604 POINTER :: ecoul_1c
605 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
606 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
607 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rhoz_cneo_s_rs
608 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rhoz_cneo_s_gs
609 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
610 requires_mo_derivs
611 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
612 POINTER :: mo_derivs
613 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
614 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
615 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
616 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
617 INTEGER, OPTIONAL :: neighbor_list_id
618 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
619 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
620 TYPE(virial_type), OPTIONAL, POINTER :: virial
621 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
622 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
623 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
624 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
625 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
626 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
627 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
628 OPTIONAL, POINTER :: dftb_potential
629 TYPE(cp_result_type), OPTIONAL, POINTER :: results
630 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
631 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
632 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
633 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
634 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
635 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
636 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
637 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
638 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
639 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
640 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
641 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
642 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
643 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
644 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
645 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
646 TYPE(post_scf_bandstructure_type), OPTIONAL, &
647 POINTER :: bs_env
648 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
649 TYPE(wannier_centres_type), DIMENSION(:), &
650 OPTIONAL, POINTER :: wanniercentres
651 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
652 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
653 LOGICAL, OPTIONAL :: do_transport
654 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
655 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
656 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
657 potential_changed, forces_up_to_date
658 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
659 POINTER :: mscfg_env
660 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
661 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
662 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
663 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
664 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
665 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
666 LOGICAL, OPTIONAL :: do_rixs
667 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
668
669 TYPE(rho0_mpole_type), POINTER :: rho0_m
670
671 NULLIFY (rho0_m)
672 cpassert(ASSOCIATED(qs_env%ks_env))
673
674 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
675 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
676 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
677 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
678 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
679 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
680 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
681 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
682 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
683 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
684 IF (PRESENT(mimic)) mimic = qs_env%mimic
685 IF (PRESENT(mos)) mos => qs_env%mos
686 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
687 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
688 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
689 IF (PRESENT(mpools)) mpools => qs_env%mpools
690 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
691 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
692 ! ZMP pointing vectors
693 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
694 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
695 IF (PRESENT(mask)) mask => qs_env%mask
696 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
697 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
698 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
699 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
700 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
701 IF (PRESENT(oce)) oce => qs_env%oce
702 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
703 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
704 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
705 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
706 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
707 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
708 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
709 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
710 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
711 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
712 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
713 IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
714 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
715 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
716 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
717 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
718 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
719 IF (PRESENT(rtp)) rtp => qs_env%rtp
720 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
721 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
722 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
723 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
724 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
725 IF (PRESENT(active_space)) active_space => qs_env%active_space
726 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
727 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
728
729 ! Embedding potential
730 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
731 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
732
733 ! Polarisability tensor
734 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
735
736 ! EEQ charges
737 IF (PRESENT(eeq)) eeq => qs_env%eeq
738
739 ! Resp charges
740 IF (PRESENT(rhs)) rhs => qs_env%rhs
741
742 IF (PRESENT(local_rho_set)) &
743 local_rho_set => qs_env%local_rho_set
744 IF (PRESENT(rho_atom_set)) &
745 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
746 IF (PRESENT(rho0_atom_set)) &
747 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
748 IF (PRESENT(rho0_mpole)) &
749 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
750 IF (PRESENT(rhoz_set)) &
751 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
752 IF (PRESENT(rhoz_cneo_set)) &
753 CALL get_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
754 IF (PRESENT(ecoul_1c)) &
755 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
756 IF (PRESENT(rho0_s_rs)) THEN
757 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
758 IF (ASSOCIATED(rho0_m)) THEN
759 rho0_s_rs => rho0_m%rho0_s_rs
760 END IF
761 END IF
762 IF (PRESENT(rho0_s_gs)) THEN
763 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
764 IF (ASSOCIATED(rho0_m)) THEN
765 rho0_s_gs => rho0_m%rho0_s_gs
766 END IF
767 END IF
768 IF (PRESENT(rhoz_cneo_s_rs)) THEN
769 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
770 IF (ASSOCIATED(rho0_m)) THEN
771 rhoz_cneo_s_rs => rho0_m%rhoz_cneo_s_rs
772 END IF
773 END IF
774 IF (PRESENT(rhoz_cneo_s_gs)) THEN
775 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
776 IF (ASSOCIATED(rho0_m)) THEN
777 rhoz_cneo_s_gs => rho0_m%rhoz_cneo_s_gs
778 END IF
779 END IF
780
781 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
782 IF (PRESENT(input)) input => qs_env%input
783 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
784 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
785 IF (PRESENT(x_data)) x_data => qs_env%x_data
786 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
787 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
788 IF (PRESENT(efield)) efield => qs_env%efield
789 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
790
791 CALL get_ks_env(qs_env%ks_env, &
792 v_hartree_rspace=v_hartree_rspace, &
793 s_mstruct_changed=s_mstruct_changed, &
794 rho_changed=rho_changed, &
795 potential_changed=potential_changed, &
796 forces_up_to_date=forces_up_to_date, &
797 matrix_h=matrix_h, &
798 matrix_h_im=matrix_h_im, &
799 matrix_ks=matrix_ks, &
800 matrix_ks_im=matrix_ks_im, &
801 matrix_vxc=matrix_vxc, &
802 kinetic=kinetic, &
803 matrix_s=matrix_s, &
804 matrix_s_ri_aux=matrix_s_ri_aux, &
805 matrix_ks_im_kp=matrix_ks_im_kp, &
806 matrix_w=matrix_w, &
807 matrix_p_mp2=matrix_p_mp2, &
808 matrix_p_mp2_admm=matrix_p_mp2_admm, &
809 matrix_h_kp=matrix_h_kp, &
810 matrix_h_im_kp=matrix_h_im_kp, &
811 matrix_ks_kp=matrix_ks_kp, &
812 matrix_vxc_kp=matrix_vxc_kp, &
813 kinetic_kp=kinetic_kp, &
814 matrix_s_kp=matrix_s_kp, &
815 matrix_w_kp=matrix_w_kp, &
816 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
817 rho=rho, &
818 rho_xc=rho_xc, &
819 rho_core=rho_core, &
820 rho_nlcc=rho_nlcc, &
821 rho_nlcc_g=rho_nlcc_g, &
822 vppl=vppl, &
823 vee=vee, &
824 neighbor_list_id=neighbor_list_id, &
825 sab_orb=sab_orb, &
826 sab_all=sab_all, &
827 sab_scp=sab_scp, &
828 sab_vdw=sab_vdw, &
829 sac_ae=sac_ae, &
830 sac_ppl=sac_ppl, &
831 sac_lri=sac_lri, &
832 sap_ppnl=sap_ppnl, &
833 sap_oce=sap_oce, &
834 sab_se=sab_se, &
835 sab_lrc=sab_lrc, &
836 sab_tbe=sab_tbe, &
837 sab_xtbe=sab_xtbe, &
838 sab_core=sab_core, &
839 sab_xb=sab_xb, &
840 sab_xtb_pp=sab_xtb_pp, &
841 sab_xtb_nonbond=sab_xtb_nonbond, &
842 sab_almo=sab_almo, &
843 sab_kp=sab_kp, &
844 sab_kp_nosym=sab_kp_nosym, &
845 sab_cneo=sab_cneo, &
846 task_list=task_list, &
847 task_list_soft=task_list_soft, &
848 kpoints=kpoints, &
849 do_kpoints=do_kpoints, &
850 local_molecules=local_molecules, &
851 local_particles=local_particles, &
852 atprop=atprop, &
853 virial=virial, &
854 results=results, &
855 cell=cell, &
856 cell_ref=cell_ref, &
857 use_ref_cell=use_ref_cell, &
858 energy=energy, &
859 force=force, &
860 qs_kind_set=qs_kind_set, &
861 subsys=subsys, &
862 cp_subsys=cp_subsys, &
863 atomic_kind_set=atomic_kind_set, &
864 particle_set=particle_set, &
865 molecule_kind_set=molecule_kind_set, &
866 molecule_set=molecule_set, &
867 natom=natom, &
868 nkind=nkind, &
869 dft_control=dft_control, &
870 dbcsr_dist=dbcsr_dist, &
871 distribution_2d=distribution_2d, &
872 pw_env=pw_env, &
873 para_env=para_env, &
874 blacs_env=blacs_env, &
875 nelectron_total=nelectron_total, &
876 nelectron_spin=nelectron_spin)
877
878 IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
879
880 END SUBROUTINE get_qs_env
881
882! **************************************************************************************************
883!> \brief Initialise the QUICKSTEP environment.
884!> \param qs_env ...
885!> \param globenv ...
886!> \date 25.01.2002
887!> \author MK
888!> \version 1.0
889! **************************************************************************************************
890 SUBROUTINE init_qs_env(qs_env, globenv)
891
892 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
893 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
894
895 NULLIFY (qs_env%ls_scf_env)
896 NULLIFY (qs_env%almo_scf_env)
897 NULLIFY (qs_env%transport_env)
898 NULLIFY (qs_env%image_matrix)
899 NULLIFY (qs_env%ipiv)
900 NULLIFY (qs_env%image_coeff)
901 NULLIFY (qs_env%super_cell)
902 NULLIFY (qs_env%mos)
903 NULLIFY (qs_env%mos_last_converged)
904 NULLIFY (qs_env%mpools)
905 NULLIFY (qs_env%ewald_env)
906 NULLIFY (qs_env%ewald_pw)
907 NULLIFY (qs_env%scf_control)
908 NULLIFY (qs_env%rel_control)
909 NULLIFY (qs_env%qs_charges)
910 ! ZMP initializing arrays
911 NULLIFY (qs_env%rho_external)
912 NULLIFY (qs_env%external_vxc)
913 NULLIFY (qs_env%mask)
914 ! Embedding potential
915 NULLIFY (qs_env%embed_pot)
916 NULLIFY (qs_env%spin_embed_pot)
917
918 ! Polarisability tensor
919 NULLIFY (qs_env%polar_env)
920
921 NULLIFY (qs_env%ks_env)
922 NULLIFY (qs_env%ks_qmmm_env)
923 NULLIFY (qs_env%wf_history)
924 NULLIFY (qs_env%scf_env)
925 NULLIFY (qs_env%oce)
926 NULLIFY (qs_env%local_rho_set)
927 NULLIFY (qs_env%hartree_local)
928 NULLIFY (qs_env%input)
929 NULLIFY (qs_env%linres_control)
930 NULLIFY (qs_env%xas_env)
931 NULLIFY (qs_env%cp_ddapc_env)
932 NULLIFY (qs_env%cp_ddapc_ewald)
933 NULLIFY (qs_env%outer_scf_history)
934 NULLIFY (qs_env%gradient_history)
935 NULLIFY (qs_env%variable_history)
936 NULLIFY (qs_env%x_data)
937 NULLIFY (qs_env%et_coupling)
938 NULLIFY (qs_env%dftb_potential)
939 NULLIFY (qs_env%active_space)
940
941 NULLIFY (qs_env%se_taper)
942 NULLIFY (qs_env%se_store_int_env)
943 NULLIFY (qs_env%se_nddo_mpole)
944 NULLIFY (qs_env%se_nonbond_env)
945 NULLIFY (qs_env%admm_env)
946 NULLIFY (qs_env%efield)
947 NULLIFY (qs_env%lri_env)
948 NULLIFY (qs_env%harris_env)
949 NULLIFY (qs_env%ec_env)
950 NULLIFY (qs_env%exstate_env)
951 NULLIFY (qs_env%lri_density)
952 NULLIFY (qs_env%gcp_env)
953 NULLIFY (qs_env%rtp)
954 NULLIFY (qs_env%mp2_env)
955 NULLIFY (qs_env%bs_env)
956 NULLIFY (qs_env%kg_env)
957 NULLIFY (qs_env%WannierCentres)
958
959 qs_env%outer_scf_ihistory = 0
960 qs_env%broyden_adaptive_sigma = -1.0_dp
961
962 CALL local_rho_set_create(qs_env%local_rho_set)
963 CALL hartree_local_create(qs_env%hartree_local)
964 qs_env%run_rtp = .false.
965 qs_env%linres_run = .false.
966 qs_env%single_point_run = .false.
967 qs_env%qmmm = .false.
968 qs_env%qmmm_periodic = .false.
969 qs_env%mimic = .false.
970 qs_env%requires_mo_derivs = .false.
971 qs_env%requires_matrix_vxc = .false.
972 qs_env%has_unit_metric = .false.
973 qs_env%calc_image_preconditioner = .true.
974 qs_env%do_transport = .false.
975 qs_env%given_embed_pot = .false.
976 qs_env%do_rixs = .false.
977 IF (PRESENT(globenv)) THEN
978 qs_env%target_time = globenv%cp2k_target_time
979 qs_env%start_time = globenv%cp2k_start_time
980 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
981 globenv%run_type_id == energy_force_run)
982 ELSE
983 qs_env%target_time = 0.0_dp
984 qs_env%start_time = 0.0_dp
985 END IF
986
987 qs_env%sim_time = 0._dp
988 qs_env%sim_step = 0
989
990 qs_env%total_zeff_corr = 0.0_dp
991 qs_env%surface_dipole_moment = 0.0_dp
992 qs_env%surface_dipole_switch_off = .false.
993
994 ! Zero all variables containing results
995 NULLIFY (qs_env%mo_derivs)
996 NULLIFY (qs_env%mo_loc_history)
997
998 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
999
1000 NULLIFY (qs_env%tb_tblite)
1001
1002 END SUBROUTINE init_qs_env
1003
1004! **************************************************************************************************
1005!> \brief Set the QUICKSTEP environment.
1006!> \param qs_env ...
1007!> \param super_cell ...
1008!> \param mos ...
1009!> \param qmmm ...
1010!> \param qmmm_periodic ...
1011!> \param mimic ...
1012!> \param ewald_env ...
1013!> \param ewald_pw ...
1014!> \param mpools ...
1015!> \param rho_external ...
1016!> \param external_vxc ...
1017!> \param mask ...
1018!> \param scf_control ...
1019!> \param rel_control ...
1020!> \param qs_charges ...
1021!> \param ks_env ...
1022!> \param ks_qmmm_env ...
1023!> \param wf_history ...
1024!> \param scf_env ...
1025!> \param active_space ...
1026!> \param input ...
1027!> \param oce ...
1028!> \param rho_atom_set ...
1029!> \param rho0_atom_set ...
1030!> \param rho0_mpole ...
1031!> \param run_rtp ...
1032!> \param rtp ...
1033!> \param rhoz_set ...
1034!> \param rhoz_tot ...
1035!> \param ecoul_1c ...
1036!> \param has_unit_metric ...
1037!> \param requires_mo_derivs ...
1038!> \param mo_derivs ...
1039!> \param mo_loc_history ...
1040!> \param efield ...
1041!> \param rhoz_cneo_set ...
1042!> \param linres_control ...
1043!> \param xas_env ...
1044!> \param cp_ddapc_env ...
1045!> \param cp_ddapc_ewald ...
1046!> \param outer_scf_history ...
1047!> \param outer_scf_ihistory ...
1048!> \param x_data ...
1049!> \param et_coupling ...
1050!> \param dftb_potential ...
1051!> \param se_taper ...
1052!> \param se_store_int_env ...
1053!> \param se_nddo_mpole ...
1054!> \param se_nonbond_env ...
1055!> \param admm_env ...
1056!> \param ls_scf_env ...
1057!> \param do_transport ...
1058!> \param transport_env ...
1059!> \param lri_env ...
1060!> \param lri_density ...
1061!> \param exstate_env ...
1062!> \param ec_env ...
1063!> \param dispersion_env ...
1064!> \param harris_env ...
1065!> \param gcp_env ...
1066!> \param mp2_env ...
1067!> \param bs_env ...
1068!> \param kg_env ...
1069!> \param force ...
1070!> \param kpoints ...
1071!> \param WannierCentres ...
1072!> \param almo_scf_env ...
1073!> \param gradient_history ...
1074!> \param variable_history ...
1075!> \param embed_pot ...
1076!> \param spin_embed_pot ...
1077!> \param polar_env ...
1078!> \param mos_last_converged ... [SGh]
1079!> \param eeq ...
1080!> \param rhs ...
1081!> \param do_rixs ...
1082!> \param tb_tblite ...
1083!> \date 23.01.2002
1084!> \author MK
1085!> \version 1.0
1086! **************************************************************************************************
1087 SUBROUTINE set_qs_env(qs_env, super_cell, &
1088 mos, qmmm, qmmm_periodic, mimic, &
1089 ewald_env, ewald_pw, mpools, &
1090 rho_external, external_vxc, mask, &
1091 scf_control, rel_control, qs_charges, ks_env, &
1092 ks_qmmm_env, wf_history, scf_env, active_space, &
1093 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1094 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1095 mo_loc_history, efield, rhoz_cneo_set, &
1096 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1097 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1098 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1099 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1100 harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1101 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1102 spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
1103
1104 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1105 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1106 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1107 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic, mimic
1108 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1109 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1110 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1111 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1112 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1113 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1114 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1115 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1116 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1117 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1118 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1119 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1120 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1121 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1122 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1123 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1124 POINTER :: rho_atom_set
1125 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1126 POINTER :: rho0_atom_set
1127 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1128 LOGICAL, OPTIONAL :: run_rtp
1129 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1130 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1131 REAL(dp), OPTIONAL :: rhoz_tot
1132 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1133 POINTER :: ecoul_1c
1134 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1135 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1136 POINTER :: mo_derivs
1137 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1138 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1139 TYPE(rhoz_cneo_type), DIMENSION(:), OPTIONAL, &
1140 POINTER :: rhoz_cneo_set
1141 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1142 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1143 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1144 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1145 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1146 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1147 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1148 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1149 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1150 OPTIONAL, POINTER :: dftb_potential
1151 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1152 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1153 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1154 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1155 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1156 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1157 LOGICAL, OPTIONAL :: do_transport
1158 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1159 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1160 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1161 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1162 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1163 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1164 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1165 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1166 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1167 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1168 POINTER :: bs_env
1169 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1170 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1171 POINTER :: force
1172 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1173 TYPE(wannier_centres_type), DIMENSION(:), &
1174 OPTIONAL, POINTER :: wanniercentres
1175 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1176 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1177 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1178 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1179 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1180 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1181 LOGICAL, OPTIONAL :: do_rixs
1182 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1183
1184 TYPE(qs_subsys_type), POINTER :: subsys
1185
1186 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1187 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1188 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1189 IF (PRESENT(super_cell)) THEN
1190 CALL cell_retain(super_cell)
1191 CALL cell_release(qs_env%super_cell)
1192 qs_env%super_cell => super_cell
1193 END IF
1194 !
1195 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1196 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1197 IF (PRESENT(mimic)) qs_env%mimic = mimic
1198 IF (PRESENT(mos)) qs_env%mos => mos
1199 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1200 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1201 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1202 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1203 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1204 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1205 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1206 IF (PRESENT(oce)) qs_env%oce => oce
1207 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1208 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1209 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1210 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1211 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1212 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1213 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1214 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1215 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1216 IF (PRESENT(rtp)) qs_env%rtp => rtp
1217 IF (PRESENT(efield)) qs_env%efield => efield
1218 IF (PRESENT(active_space)) qs_env%active_space => active_space
1219 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
1220
1221 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1222 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1223 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1224 CALL ewald_env_release(qs_env%ewald_env)
1225 DEALLOCATE (qs_env%ewald_env)
1226 END IF
1227 END IF
1228 qs_env%ewald_env => ewald_env
1229 END IF
1230 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1231 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1232 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1233 CALL ewald_pw_release(qs_env%ewald_pw)
1234 DEALLOCATE (qs_env%ewald_pw)
1235 END IF
1236 END IF
1237 qs_env%ewald_pw => ewald_pw
1238 END IF
1239 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1240 IF (ASSOCIATED(qs_env%scf_control)) THEN
1241 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1242 CALL scf_c_release(qs_env%scf_control)
1243 DEALLOCATE (qs_env%scf_control)
1244 END IF
1245 END IF
1246 qs_env%scf_control => scf_control
1247 END IF
1248 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1249 IF (ASSOCIATED(qs_env%rel_control)) THEN
1250 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1251 CALL rel_c_release(qs_env%rel_control)
1252 DEALLOCATE (qs_env%rel_control)
1253 END IF
1254 END IF
1255 qs_env%rel_control => rel_control
1256 END IF
1257 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1258 IF (ASSOCIATED(qs_env%linres_control)) THEN
1259 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1260 CALL linres_control_release(qs_env%linres_control)
1261 DEALLOCATE (qs_env%linres_control)
1262 END IF
1263 END IF
1264 qs_env%linres_control => linres_control
1265 END IF
1266 ! ZMP associating variables
1267 IF (PRESENT(rho_external)) THEN
1268 IF (ASSOCIATED(qs_env%rho_external)) THEN
1269 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1270 CALL qs_rho_release(qs_env%rho_external)
1271 DEALLOCATE (qs_env%rho_external)
1272 END IF
1273 END IF
1274 qs_env%rho_external => rho_external
1275 END IF
1276 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1277 IF (PRESENT(mask)) qs_env%mask => mask
1278 ! Embedding potential
1279 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1280 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1281
1282 ! Polarisability tensor
1283 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1284
1285 IF (PRESENT(qs_charges)) THEN
1286 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1287 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1288 CALL qs_charges_release(qs_env%qs_charges)
1289 DEALLOCATE (qs_env%qs_charges)
1290 END IF
1291 END IF
1292 qs_env%qs_charges => qs_charges
1293 END IF
1294 IF (PRESENT(ks_qmmm_env)) THEN
1295 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1296 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1297 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1298 DEALLOCATE (qs_env%ks_qmmm_env)
1299 END IF
1300 END IF
1301 qs_env%ks_qmmm_env => ks_qmmm_env
1302 END IF
1303 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1304 IF (ASSOCIATED(qs_env%ks_env)) THEN
1305 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1306 CALL qs_ks_release(qs_env%ks_env)
1307 DEALLOCATE (qs_env%ks_env)
1308 END IF
1309 END IF
1310 qs_env%ks_env => ks_env
1311 END IF
1312 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1313 CALL wfi_retain(wf_history)
1314 CALL wfi_release(qs_env%wf_history)
1315 qs_env%wf_history => wf_history
1316 END IF
1317 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1318 IF (ASSOCIATED(qs_env%scf_env)) THEN
1319 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1320 CALL scf_env_release(qs_env%scf_env)
1321 DEALLOCATE (qs_env%scf_env)
1322 END IF
1323 END IF
1324 qs_env%scf_env => scf_env
1325 END IF
1326 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1327 IF (ASSOCIATED(qs_env%xas_env)) THEN
1328 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1329 CALL xas_env_release(qs_env%xas_env)
1330 DEALLOCATE (qs_env%xas_env)
1331 END IF
1332 END IF
1333 qs_env%xas_env => xas_env
1334 END IF
1335 IF (PRESENT(mpools)) THEN
1336 CALL mpools_retain(mpools)
1337 CALL mpools_release(qs_env%mpools)
1338 qs_env%mpools => mpools
1339 END IF
1340 IF (PRESENT(rho_atom_set)) THEN
1341 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1342 END IF
1343 IF (PRESENT(rho0_atom_set)) THEN
1344 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1345 END IF
1346 IF (PRESENT(rho0_mpole)) THEN
1347 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1348 END IF
1349 IF (PRESENT(rhoz_set)) THEN
1350 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1351 END IF
1352 IF (PRESENT(rhoz_cneo_set)) THEN
1353 CALL set_local_rho(qs_env%local_rho_set, rhoz_cneo_set=rhoz_cneo_set)
1354 END IF
1355 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1356 IF (PRESENT(ecoul_1c)) THEN
1357 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1358 END IF
1359 IF (PRESENT(input)) THEN
1360 CALL section_vals_retain(input)
1361 CALL section_vals_release(qs_env%input)
1362 qs_env%input => input
1363 END IF
1364 IF (PRESENT(cp_ddapc_env)) THEN
1365 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1366 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1367 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1368 DEALLOCATE (qs_env%cp_ddapc_env)
1369 END IF
1370 END IF
1371 qs_env%cp_ddapc_env => cp_ddapc_env
1372 END IF
1373 IF (PRESENT(cp_ddapc_ewald)) THEN
1374 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1375 END IF
1376 IF (PRESENT(x_data)) qs_env%x_data => x_data
1377 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1378 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1379 IF (PRESENT(se_taper)) THEN
1380 CALL se_taper_release(qs_env%se_taper)
1381 qs_env%se_taper => se_taper
1382 END IF
1383 IF (PRESENT(se_store_int_env)) THEN
1384 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1385 qs_env%se_store_int_env => se_store_int_env
1386 END IF
1387 IF (PRESENT(se_nddo_mpole)) THEN
1388 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1389 qs_env%se_nddo_mpole => se_nddo_mpole
1390 END IF
1391 IF (PRESENT(se_nonbond_env)) THEN
1392 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1393 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1394 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1395 DEALLOCATE (qs_env%se_nonbond_env)
1396 END IF
1397 END IF
1398 qs_env%se_nonbond_env => se_nonbond_env
1399 END IF
1400 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1401 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1402 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1403 IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1404 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1405 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1406 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1407 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1408 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1409 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1410
1411 ! EEQ charges
1412 IF (PRESENT(eeq)) qs_env%eeq => eeq
1413
1414 ! Resp charges
1415 IF (PRESENT(rhs)) qs_env%rhs => rhs
1416
1417 IF (PRESENT(force)) THEN
1418 CALL get_qs_env(qs_env, subsys=subsys)
1419 CALL qs_subsys_set(subsys, force=force)
1420 END IF
1421
1422 IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1423
1424 END SUBROUTINE set_qs_env
1425
1426! **************************************************************************************************
1427!> \brief allocates and intitializes a qs_env
1428!> \param qs_env the object to create
1429!> \param globenv ...
1430!> \par History
1431!> 12.2002 created [fawzi]
1432!> \author Fawzi Mohamed
1433! **************************************************************************************************
1434 SUBROUTINE qs_env_create(qs_env, globenv)
1435 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1436 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1437
1438 CALL init_qs_env(qs_env, globenv=globenv)
1439 END SUBROUTINE qs_env_create
1440
1441! **************************************************************************************************
1442!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1443!> \param qs_env the object to release
1444!> \par History
1445!> 12.2002 created [fawzi]
1446!> 06.2018 polar_env added (MK)
1447!> \author Fawzi Mohamed
1448! **************************************************************************************************
1449 SUBROUTINE qs_env_release(qs_env)
1450 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1451
1452 INTEGER :: i
1453
1454 CALL cell_release(qs_env%super_cell)
1455 IF (ASSOCIATED(qs_env%mos)) THEN
1456 DO i = 1, SIZE(qs_env%mos)
1457 CALL deallocate_mo_set(qs_env%mos(i))
1458 END DO
1459 DEALLOCATE (qs_env%mos)
1460 END IF
1461 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1462 DO i = 1, SIZE(qs_env%mos_last_converged)
1463 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1464 END DO
1465 DEALLOCATE (qs_env%mos_last_converged)
1466 END IF
1467
1468 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1469 DO i = 1, SIZE(qs_env%mo_derivs)
1470 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1471 END DO
1472 DEALLOCATE (qs_env%mo_derivs)
1473 END IF
1474
1475 CALL cp_fm_release(qs_env%mo_loc_history)
1476
1477 IF (ASSOCIATED(qs_env%rtp)) THEN
1478 CALL rt_prop_release(qs_env%rtp)
1479 DEALLOCATE (qs_env%rtp)
1480 END IF
1481 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1482 DEALLOCATE (qs_env%outer_scf_history)
1483 qs_env%outer_scf_ihistory = 0
1484 END IF
1485 IF (ASSOCIATED(qs_env%gradient_history)) &
1486 DEALLOCATE (qs_env%gradient_history)
1487 IF (ASSOCIATED(qs_env%variable_history)) &
1488 DEALLOCATE (qs_env%variable_history)
1489 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1490 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1491 CALL local_rho_set_release(qs_env%local_rho_set)
1492 END IF
1493 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1494 CALL hartree_local_release(qs_env%hartree_local)
1495 END IF
1496 IF (ASSOCIATED(qs_env%scf_control)) THEN
1497 CALL scf_c_release(qs_env%scf_control)
1498 DEALLOCATE (qs_env%scf_control)
1499 END IF
1500 IF (ASSOCIATED(qs_env%rel_control)) THEN
1501 CALL rel_c_release(qs_env%rel_control)
1502 DEALLOCATE (qs_env%rel_control)
1503 END IF
1504
1505 IF (ASSOCIATED(qs_env%linres_control)) THEN
1506 CALL linres_control_release(qs_env%linres_control)
1507 DEALLOCATE (qs_env%linres_control)
1508 END IF
1509
1510 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1511 CALL almo_scf_env_release(qs_env%almo_scf_env)
1512 END IF
1513
1514 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1515 CALL ls_scf_release(qs_env%ls_scf_env)
1516 END IF
1517 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1518 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1519 DEALLOCATE (qs_env%molecular_scf_guess_env)
1520 END IF
1521
1522 IF (ASSOCIATED(qs_env%transport_env)) THEN
1523 CALL transport_env_release(qs_env%transport_env)
1524 END IF
1525
1526 !Only if do_xas_calculation
1527 IF (ASSOCIATED(qs_env%xas_env)) THEN
1528 CALL xas_env_release(qs_env%xas_env)
1529 DEALLOCATE (qs_env%xas_env)
1530 END IF
1531 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1532 CALL ewald_env_release(qs_env%ewald_env)
1533 DEALLOCATE (qs_env%ewald_env)
1534 END IF
1535 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1536 CALL ewald_pw_release(qs_env%ewald_pw)
1537 DEALLOCATE (qs_env%ewald_pw)
1538 END IF
1539 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1540 DEALLOCATE (qs_env%image_matrix)
1541 END IF
1542 IF (ASSOCIATED(qs_env%ipiv)) THEN
1543 DEALLOCATE (qs_env%ipiv)
1544 END IF
1545 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1546 DEALLOCATE (qs_env%image_coeff)
1547 END IF
1548 ! ZMP
1549 IF (ASSOCIATED(qs_env%rho_external)) THEN
1550 CALL qs_rho_release(qs_env%rho_external)
1551 DEALLOCATE (qs_env%rho_external)
1552 END IF
1553 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1554 CALL qs_env%external_vxc%release()
1555 DEALLOCATE (qs_env%external_vxc)
1556 END IF
1557 IF (ASSOCIATED(qs_env%mask)) THEN
1558 CALL qs_env%mask%release()
1559 DEALLOCATE (qs_env%mask)
1560 END IF
1561 IF (ASSOCIATED(qs_env%active_space)) THEN
1562 CALL release_active_space_type(qs_env%active_space)
1563 END IF
1564 ! Embedding potentials if provided as input
1565 IF (qs_env%given_embed_pot) THEN
1566 CALL qs_env%embed_pot%release()
1567 DEALLOCATE (qs_env%embed_pot)
1568 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1569 CALL qs_env%spin_embed_pot%release()
1570 DEALLOCATE (qs_env%spin_embed_pot)
1571 END IF
1572 END IF
1573
1574 ! Polarisability tensor
1575 CALL polar_env_release(qs_env%polar_env)
1576
1577 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1578 CALL qs_charges_release(qs_env%qs_charges)
1579 DEALLOCATE (qs_env%qs_charges)
1580 END IF
1581 IF (ASSOCIATED(qs_env%ks_env)) THEN
1582 CALL qs_ks_release(qs_env%ks_env)
1583 DEALLOCATE (qs_env%ks_env)
1584 END IF
1585 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1586 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1587 DEALLOCATE (qs_env%ks_qmmm_env)
1588 END IF
1589 CALL wfi_release(qs_env%wf_history)
1590 IF (ASSOCIATED(qs_env%scf_env)) THEN
1591 CALL scf_env_release(qs_env%scf_env)
1592 DEALLOCATE (qs_env%scf_env)
1593 END IF
1594 CALL mpools_release(qs_env%mpools)
1595 CALL section_vals_release(qs_env%input)
1596 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1597 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1598 DEALLOCATE (qs_env%cp_ddapc_env)
1599 END IF
1600 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1601 CALL efield_berry_release(qs_env%efield)
1602 IF (ASSOCIATED(qs_env%x_data)) THEN
1603 CALL hfx_release(qs_env%x_data)
1604 END IF
1605 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1606 CALL et_coupling_release(qs_env%et_coupling)
1607 END IF
1608 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1609 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1610 END IF
1611 IF (ASSOCIATED(qs_env%se_taper)) THEN
1612 CALL se_taper_release(qs_env%se_taper)
1613 END IF
1614 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1615 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1616 END IF
1617 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1618 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1619 END IF
1620 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1621 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1622 DEALLOCATE (qs_env%se_nonbond_env)
1623 END IF
1624 IF (ASSOCIATED(qs_env%admm_env)) THEN
1625 CALL admm_env_release(qs_env%admm_env)
1626 END IF
1627 IF (ASSOCIATED(qs_env%lri_env)) THEN
1628 CALL lri_env_release(qs_env%lri_env)
1629 DEALLOCATE (qs_env%lri_env)
1630 END IF
1631 IF (ASSOCIATED(qs_env%lri_density)) THEN
1632 CALL lri_density_release(qs_env%lri_density)
1633 DEALLOCATE (qs_env%lri_density)
1634 END IF
1635 IF (ASSOCIATED(qs_env%harris_env)) THEN
1636 CALL harris_env_release(qs_env%harris_env)
1637 END IF
1638 IF (ASSOCIATED(qs_env%ec_env)) THEN
1639 CALL ec_env_release(qs_env%ec_env)
1640 END IF
1641 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1642 CALL exstate_release(qs_env%exstate_env)
1643 END IF
1644 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1645 CALL mp2_env_release(qs_env%mp2_env)
1646 DEALLOCATE (qs_env%mp2_env)
1647 NULLIFY (qs_env%mp2_env)
1648 END IF
1649 IF (ASSOCIATED(qs_env%bs_env)) THEN
1650 CALL bs_env_release(qs_env%bs_env)
1651 END IF
1652 IF (ASSOCIATED(qs_env%kg_env)) THEN
1653 CALL kg_env_release(qs_env%kg_env)
1654 END IF
1655
1656 ! dispersion
1657 CALL qs_dispersion_release(qs_env%dispersion_env)
1658 ! gCP
1659 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1660 CALL qs_gcp_release(qs_env%gcp_env)
1661 END IF
1662
1663 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1664 DO i = 1, SIZE(qs_env%WannierCentres)
1665 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1666 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1667 END DO
1668 DEALLOCATE (qs_env%WannierCentres)
1669 END IF
1670 ! EEQ charges
1671 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1672 ! Resp charges
1673 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1674
1675 ! tblite
1676 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1677 CALL deallocate_tblite_type(qs_env%tb_tblite)
1678 END IF
1679
1680 END SUBROUTINE qs_env_release
1681
1682! **************************************************************************************************
1683!> \brief releases part of the given qs_env in order to save memory
1684!> \param qs_env the object to release
1685!> \par History
1686!> 04.2022 created [JGH]
1687! **************************************************************************************************
1688 SUBROUTINE qs_env_part_release(qs_env)
1689 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1690
1691 INTEGER :: i
1692
1693 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1694 DO i = 1, SIZE(qs_env%mos_last_converged)
1695 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1696 END DO
1697 DEALLOCATE (qs_env%mos_last_converged)
1698 END IF
1699
1700 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1701 DO i = 1, SIZE(qs_env%mo_derivs)
1702 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1703 END DO
1704 DEALLOCATE (qs_env%mo_derivs)
1705 END IF
1706
1707 CALL cp_fm_release(qs_env%mo_loc_history)
1708
1709 IF (ASSOCIATED(qs_env%rtp)) THEN
1710 CALL rt_prop_release(qs_env%rtp)
1711 DEALLOCATE (qs_env%rtp)
1712 END IF
1713 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1714 DEALLOCATE (qs_env%outer_scf_history)
1715 qs_env%outer_scf_ihistory = 0
1716 END IF
1717 IF (ASSOCIATED(qs_env%gradient_history)) &
1718 DEALLOCATE (qs_env%gradient_history)
1719 IF (ASSOCIATED(qs_env%variable_history)) &
1720 DEALLOCATE (qs_env%variable_history)
1721 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1722 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1723 CALL local_rho_set_release(qs_env%local_rho_set)
1724 END IF
1725 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1726 CALL hartree_local_release(qs_env%hartree_local)
1727 END IF
1728 IF (ASSOCIATED(qs_env%scf_control)) THEN
1729 CALL scf_c_release(qs_env%scf_control)
1730 DEALLOCATE (qs_env%scf_control)
1731 END IF
1732 IF (ASSOCIATED(qs_env%rel_control)) THEN
1733 CALL rel_c_release(qs_env%rel_control)
1734 DEALLOCATE (qs_env%rel_control)
1735 END IF
1736
1737 IF (ASSOCIATED(qs_env%linres_control)) THEN
1738 CALL linres_control_release(qs_env%linres_control)
1739 DEALLOCATE (qs_env%linres_control)
1740 END IF
1741
1742 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1743 CALL almo_scf_env_release(qs_env%almo_scf_env)
1744 END IF
1745
1746 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1747 CALL ls_scf_release(qs_env%ls_scf_env)
1748 END IF
1749 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1750 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1751 DEALLOCATE (qs_env%molecular_scf_guess_env)
1752 END IF
1753
1754 IF (ASSOCIATED(qs_env%transport_env)) THEN
1755 CALL transport_env_release(qs_env%transport_env)
1756 END IF
1757
1758 !Only if do_xas_calculation
1759 IF (ASSOCIATED(qs_env%xas_env)) THEN
1760 CALL xas_env_release(qs_env%xas_env)
1761 DEALLOCATE (qs_env%xas_env)
1762 END IF
1763 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1764 CALL ewald_env_release(qs_env%ewald_env)
1765 DEALLOCATE (qs_env%ewald_env)
1766 END IF
1767 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1768 CALL ewald_pw_release(qs_env%ewald_pw)
1769 DEALLOCATE (qs_env%ewald_pw)
1770 END IF
1771 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1772 DEALLOCATE (qs_env%image_matrix)
1773 END IF
1774 IF (ASSOCIATED(qs_env%ipiv)) THEN
1775 DEALLOCATE (qs_env%ipiv)
1776 END IF
1777 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1778 DEALLOCATE (qs_env%image_coeff)
1779 END IF
1780 ! ZMP
1781 IF (ASSOCIATED(qs_env%rho_external)) THEN
1782 CALL qs_rho_release(qs_env%rho_external)
1783 DEALLOCATE (qs_env%rho_external)
1784 END IF
1785 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1786 CALL qs_env%external_vxc%release()
1787 DEALLOCATE (qs_env%external_vxc)
1788 END IF
1789 IF (ASSOCIATED(qs_env%mask)) THEN
1790 CALL qs_env%mask%release()
1791 DEALLOCATE (qs_env%mask)
1792 END IF
1793 IF (ASSOCIATED(qs_env%active_space)) THEN
1794 CALL release_active_space_type(qs_env%active_space)
1795 END IF
1796 ! Embedding potentials if provided as input
1797 IF (qs_env%given_embed_pot) THEN
1798 CALL qs_env%embed_pot%release()
1799 DEALLOCATE (qs_env%embed_pot)
1800 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1801 CALL qs_env%spin_embed_pot%release()
1802 DEALLOCATE (qs_env%spin_embed_pot)
1803 END IF
1804 END IF
1805
1806 ! Polarisability tensor
1807 CALL polar_env_release(qs_env%polar_env)
1808
1809 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1810 CALL qs_charges_release(qs_env%qs_charges)
1811 DEALLOCATE (qs_env%qs_charges)
1812 END IF
1813 CALL qs_ks_part_release(qs_env%ks_env)
1814 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1815 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1816 DEALLOCATE (qs_env%ks_qmmm_env)
1817 END IF
1818 CALL wfi_release(qs_env%wf_history)
1819 IF (ASSOCIATED(qs_env%scf_env)) THEN
1820 CALL scf_env_release(qs_env%scf_env)
1821 DEALLOCATE (qs_env%scf_env)
1822 END IF
1823 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1824 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1825 DEALLOCATE (qs_env%cp_ddapc_env)
1826 END IF
1827 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1828 CALL efield_berry_release(qs_env%efield)
1829 IF (ASSOCIATED(qs_env%x_data)) THEN
1830 CALL hfx_release(qs_env%x_data)
1831 END IF
1832 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1833 CALL et_coupling_release(qs_env%et_coupling)
1834 END IF
1835 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1836 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1837 END IF
1838 IF (ASSOCIATED(qs_env%se_taper)) THEN
1839 CALL se_taper_release(qs_env%se_taper)
1840 END IF
1841 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1842 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1843 END IF
1844 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1845 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1846 END IF
1847 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1848 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1849 DEALLOCATE (qs_env%se_nonbond_env)
1850 END IF
1851 IF (ASSOCIATED(qs_env%admm_env)) THEN
1852 CALL admm_env_release(qs_env%admm_env)
1853 END IF
1854 IF (ASSOCIATED(qs_env%lri_env)) THEN
1855 CALL lri_env_release(qs_env%lri_env)
1856 DEALLOCATE (qs_env%lri_env)
1857 END IF
1858 IF (ASSOCIATED(qs_env%lri_density)) THEN
1859 CALL lri_density_release(qs_env%lri_density)
1860 DEALLOCATE (qs_env%lri_density)
1861 END IF
1862 IF (ASSOCIATED(qs_env%harris_env)) THEN
1863 CALL harris_env_release(qs_env%harris_env)
1864 END IF
1865 IF (ASSOCIATED(qs_env%ec_env)) THEN
1866 CALL ec_env_release(qs_env%ec_env)
1867 END IF
1868 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1869 CALL exstate_release(qs_env%exstate_env)
1870 END IF
1871 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1872 CALL mp2_env_release(qs_env%mp2_env)
1873 DEALLOCATE (qs_env%mp2_env)
1874 NULLIFY (qs_env%mp2_env)
1875 END IF
1876 IF (ASSOCIATED(qs_env%kg_env)) THEN
1877 CALL kg_env_release(qs_env%kg_env)
1878 END IF
1879
1880 ! dispersion
1881 CALL qs_dispersion_release(qs_env%dispersion_env)
1882 ! gCP
1883 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1884 CALL qs_gcp_release(qs_env%gcp_env)
1885 END IF
1886
1887 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1888 DO i = 1, SIZE(qs_env%WannierCentres)
1889 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1890 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1891 END DO
1892 DEALLOCATE (qs_env%WannierCentres)
1893 END IF
1894 ! EEQ charges
1895 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1896 ! Resp charges
1897 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1898
1899 ! tblite
1900 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1901 CALL deallocate_tblite_type(qs_env%tb_tblite)
1902 END IF
1903
1904 END SUBROUTINE qs_env_part_release
1905
1906END MODULE qs_environment_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
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:426
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:550
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:564
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:547
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:406
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:166
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:239
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:90
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:533
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:15
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1910
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::energy_run
integer, parameter, public energy_run
Definition input_constants.F:122
input_constants::energy_force_run
integer, parameter, public energy_force_run
Definition input_constants.F:122
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:638
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
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:23
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:323
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:167
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:98
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:143
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
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:1450
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, 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, 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:528
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:1689
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:1435
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:1103
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:191
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::qs_ks_release
subroutine, public qs_ks_release(ks_env)
releases the ks_env (see doc/ReferenceCounting.html)
Definition qs_ks_types.F:738
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, 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_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, 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:578
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, 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_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, 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:336
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:842
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:206
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:182
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:227
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:267
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:354
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:234
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:226
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:156
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:172
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:285
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:127
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:94
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
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:104
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:628
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:115
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:60
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:56
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:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:98
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:510
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:150
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:729
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
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:58
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:85
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:220
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:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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:97
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:98
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:124
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:37
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