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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 2000-2025 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_dftb_types, ONLY: qs_dftb_pairpot_release,&
94 qs_dftb_pairpot_type
95 USE qs_dispersion_types, ONLY: qs_dispersion_release,&
96 qs_dispersion_type
97 USE qs_energy_types, ONLY: qs_energy_type
98 USE qs_force_types, ONLY: qs_force_type
99 USE qs_gcp_types, ONLY: qs_gcp_release,&
100 qs_gcp_type
101 USE qs_harris_types, ONLY: harris_env_release,&
102 harris_type
103 USE qs_kind_types, ONLY: qs_kind_type
104 USE qs_ks_qmmm_types, ONLY: qs_ks_qmmm_env_type,&
105 qs_ks_qmmm_release
106 USE qs_ks_types, ONLY: get_ks_env,&
107 qs_ks_env_type,&
108 qs_ks_part_release,&
109 qs_ks_release,&
110 set_ks_env
111 USE qs_linres_types, ONLY: linres_control_release,&
112 linres_control_type,&
113 polar_env_release,&
114 polar_env_type
115 USE qs_local_rho_types, ONLY: get_local_rho,&
116 local_rho_set_create,&
117 local_rho_set_release,&
118 local_rho_type,&
119 rhoz_type,&
120 set_local_rho
121 USE qs_matrix_pools, ONLY: mpools_release,&
122 mpools_retain,&
123 qs_matrix_pools_type
124 USE qs_mo_types, ONLY: deallocate_mo_set,&
125 mo_set_type
126 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
127 USE qs_oce_types, ONLY: deallocate_oce_set,&
128 oce_matrix_type
129 USE qs_period_efield_types, ONLY: efield_berry_release,&
130 efield_berry_type
131 USE qs_rho0_types, ONLY: rho0_atom_type,&
132 rho0_mpole_type
133 USE qs_rho_atom_types, ONLY: rho_atom_type
134 USE qs_rho_types, ONLY: qs_rho_p_type,&
135 qs_rho_release,&
136 qs_rho_type
137 USE qs_scf_types, ONLY: qs_scf_env_type,&
138 scf_env_release
139 USE qs_subsys_types, ONLY: qs_subsys_set,&
140 qs_subsys_type
141 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
142 wfi_release,&
143 wfi_retain
144 USE rel_control_types, ONLY: rel_c_release,&
145 rel_control_type
146 USE rt_propagation_types, ONLY: rt_prop_release,&
147 rt_prop_type
148 USE scf_control_types, ONLY: scf_c_release,&
149 scf_control_type
150 USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
151 nddo_mpole_type
152 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
153 semi_empirical_si_type
154 USE semi_empirical_types, ONLY: se_taper_release,&
155 se_taper_type
156 USE task_list_types, ONLY: task_list_type
157 USE tblite_types, ONLY: deallocate_tblite_type,&
158 tblite_type
159 USE transport_env_types, ONLY: transport_env_release,&
160 transport_env_type
161 USE virial_types, ONLY: virial_type
162 USE wannier_states_types, ONLY: wannier_centres_type
163 USE xas_env_types, ONLY: xas_env_release,&
164 xas_environment_type
165#include "./base/base_uses.f90"
166
167 IMPLICIT NONE
168
169 PRIVATE
170
171 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
172
173! *** Public data types ***
174
175 PUBLIC :: qs_environment_type
176
177! *** Public subroutines ***
178
179 PUBLIC :: get_qs_env, &
180 qs_env_create, &
181 qs_env_release, &
182 qs_env_part_release, &
183 set_qs_env
184
185! **************************************************************************************************
186!> \param local_rho_set contains the atomic, compensations and core densities
187!> and the local parts of the xc terms
188!> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
189!> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
190!> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
191!> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
192!> \param xas_env temporary information for xas calculation
193!> \param dftb_potential pair potentials for use with DFTB
194!> \param dispersion_env environment for use with QS dispersion
195!>
196!> compatibility get (things that you should get from the subsys):
197!> \param atomic_kind_set array with infos about the species (atomic_kinds)
198!> present in the system
199!> \param particle_set info on the atoms you simulate, pos,...
200!> \param local_particles which particles ar local to this processor
201!> new:
202!> \param local_molecules which molecules are local to this processor
203!> \param molecule_kind_set description of the molecule kinds
204!> \param molecule_set all the molecule description
205!> \param rtp all data needed for real time propagation
206!> \param x contains data used in Hartree-Fock-Exchange calculations
207!> \param task_list the list of tasks used in collocate and integrate
208!> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
209!> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
210!> \param molecular_scf_guess_env contains inforamation about and results of claculations
211!> on separate molecules
212!> \par History
213!> 11.2002 added doc and attribute description [fawzi]
214!> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
215!> 06.2018 polar_env added (MK)
216!> \author Matthias Krack & fawzi
217! **************************************************************************************************
218
219 TYPE qs_environment_type
220 LOGICAL :: qmmm = .false., qmmm_periodic = .false.
221 LOGICAL :: requires_mo_derivs = .false.
222 LOGICAL :: requires_matrix_vxc = .false.
223 LOGICAL :: has_unit_metric = .false.
224 LOGICAL :: run_rtp = .false.
225 LOGICAL :: linres_run = .false.
226 LOGICAL :: calc_image_preconditioner = .false.
227 LOGICAL :: do_transport = .false.
228 LOGICAL :: single_point_run = .false.
229 LOGICAL :: given_embed_pot = .false.
230 LOGICAL :: energy_correction = .false.
231 LOGICAL :: harris_method = .false.
232 LOGICAL :: do_rixs = .false.
233 REAL(kind=dp) :: sim_time = -1.0_dp
234 REAL(kind=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
235 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix => null()
236 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff => null()
237 INTEGER, DIMENSION(:), POINTER :: ipiv => null()
238 INTEGER :: sim_step = -1
239 TYPE(ls_scf_env_type), POINTER :: ls_scf_env => null()
240 TYPE(almo_scf_env_type), POINTER :: almo_scf_env => null()
241 TYPE(transport_env_type), POINTER :: transport_env => null()
242 TYPE(cell_type), POINTER :: super_cell => null()
243 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => null()
244 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => null()
245 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => null()
246 TYPE(scf_control_type), POINTER :: scf_control => null()
247 TYPE(rel_control_type), POINTER :: rel_control => null()
248 ! ZMP adding variables
249 TYPE(qs_rho_type), POINTER :: rho_external => null()
250 TYPE(pw_r3d_rs_type), POINTER :: external_vxc => null()
251 TYPE(pw_r3d_rs_type), POINTER :: mask => null()
252 TYPE(qs_charges_type), POINTER :: qs_charges => null()
253 TYPE(qs_ks_env_type), POINTER :: ks_env => null()
254 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => null()
255 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => null()
256 TYPE(qs_wf_history_type), POINTER :: wf_history => null()
257 TYPE(qs_scf_env_type), POINTER :: scf_env => null()
258 TYPE(qs_matrix_pools_type), POINTER :: mpools => null()
259 TYPE(oce_matrix_type), POINTER :: oce => null()
260 TYPE(local_rho_type), POINTER :: local_rho_set => null()
261 TYPE(hartree_local_type), POINTER :: hartree_local => null()
262 TYPE(section_vals_type), POINTER :: input => null()
263 TYPE(linres_control_type), POINTER :: linres_control => null()
264 TYPE(xas_environment_type), POINTER :: xas_env => null()
265 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => null()
266 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => null()
267 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history => null()
268 INTEGER :: outer_scf_ihistory = -1
269 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history => null(), &
270 variable_history => null()
271 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
272 TYPE(et_coupling_type), POINTER :: et_coupling => null()
273 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => null()
274 TYPE(admm_type), POINTER :: admm_env => null()
275 TYPE(active_space_type), POINTER :: active_space => null()
276 ! LRI
277 TYPE(lri_environment_type), POINTER :: lri_env => null()
278 TYPE(lri_density_type), POINTER :: lri_density => null()
279 ! Harris model
280 TYPE(harris_type), POINTER :: harris_env => null()
281 ! Energy correction
282 TYPE(energy_correction_type), POINTER :: ec_env => null()
283 ! Excited States
284 LOGICAL :: excited_state = .false.
285 TYPE(excited_energy_type), POINTER :: exstate_env => null()
286 ! Empirical dispersion
287 TYPE(qs_dispersion_type), POINTER :: dispersion_env => null()
288 ! Empirical geometrical BSSE correction
289 TYPE(qs_gcp_type), POINTER :: gcp_env => null()
290 ! Semi-empirical and DFTB types
291 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
292 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
293 ! Semi-empirical types
294 TYPE(se_taper_type), POINTER :: se_taper => null()
295 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => null()
296 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => null()
297 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => null()
298 TYPE(rt_prop_type), POINTER :: rtp => null()
299 TYPE(efield_berry_type), POINTER :: efield => null()
300 ! a history for the broyden ot
301 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
302 TYPE(mp2_type), POINTER :: mp2_env => null()
303 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
304 TYPE(kg_environment_type), POINTER :: kg_env => null()
305 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
306 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
307 ! Subsystem densities
308 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => null()
309 ! Embedding potential
310 TYPE(pw_r3d_rs_type), POINTER :: embed_pot => null()
311 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => null()
312 ! Polarizability tensor
313 TYPE(polar_env_type), POINTER :: polar_env => null()
314 ! EEQ charges
315 REAL(kind=dp), DIMENSION(:), POINTER :: eeq => null()
316 ! Resp charges
317 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
318 REAL(kind=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
319 LOGICAL :: surface_dipole_switch_off = .false.
320 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => null()
321 ! tblite
322 TYPE(tblite_type), POINTER :: tb_tblite => null()
323 END TYPE qs_environment_type
324
325CONTAINS
326
327! **************************************************************************************************
328!> \brief Get the QUICKSTEP environment.
329!> \param qs_env ...
330!> \param atomic_kind_set ...
331!> \param qs_kind_set ...
332!> \param cell ...
333!> \param super_cell ...
334!> \param cell_ref ...
335!> \param use_ref_cell ...
336!> \param kpoints ...
337!> \param dft_control ...
338!> \param mos ...
339!> \param sab_orb ...
340!> \param sab_all ...
341!> \param qmmm ...
342!> \param qmmm_periodic ...
343!> \param sac_ae ...
344!> \param sac_ppl ...
345!> \param sac_lri ...
346!> \param sap_ppnl ...
347!> \param sab_vdw ...
348!> \param sab_scp ...
349!> \param sap_oce ...
350!> \param sab_lrc ...
351!> \param sab_se ...
352!> \param sab_xtbe ...
353!> \param sab_tbe ...
354!> \param sab_core ...
355!> \param sab_xb ...
356!> \param sab_xtb_pp ...
357!> \param sab_xtb_nonbond ...
358!> \param sab_almo ...
359!> \param sab_kp ...
360!> \param sab_kp_nosym ...
361!> \param particle_set ...
362!> \param energy ...
363!> \param force ...
364!> \param matrix_h ...
365!> \param matrix_h_im ...
366!> \param matrix_ks ...
367!> \param matrix_ks_im ...
368!> \param matrix_vxc ...
369!> \param run_rtp ...
370!> \param rtp ...
371!> \param matrix_h_kp ...
372!> \param matrix_h_im_kp ...
373!> \param matrix_ks_kp ...
374!> \param matrix_ks_im_kp ...
375!> \param matrix_vxc_kp ...
376!> \param kinetic_kp ...
377!> \param matrix_s_kp ...
378!> \param matrix_w_kp ...
379!> \param matrix_s_RI_aux_kp ...
380!> \param matrix_s ...
381!> \param matrix_s_RI_aux ...
382!> \param matrix_w ...
383!> \param matrix_p_mp2 ...
384!> \param matrix_p_mp2_admm ...
385!> \param rho ...
386!> \param rho_xc ...
387!> \param pw_env ...
388!> \param ewald_env ...
389!> \param ewald_pw ...
390!> \param active_space ...
391!> \param mpools ...
392!> \param input ...
393!> \param para_env ...
394!> \param blacs_env ...
395!> \param scf_control ...
396!> \param rel_control ...
397!> \param kinetic ...
398!> \param qs_charges ...
399!> \param vppl ...
400!> \param rho_core ...
401!> \param rho_nlcc ...
402!> \param rho_nlcc_g ...
403!> \param ks_env ...
404!> \param ks_qmmm_env ...
405!> \param wf_history ...
406!> \param scf_env ...
407!> \param local_particles ...
408!> \param local_molecules ...
409!> \param distribution_2d ...
410!> \param dbcsr_dist ...
411!> \param molecule_kind_set ...
412!> \param molecule_set ...
413!> \param subsys ...
414!> \param cp_subsys ...
415!> \param oce ...
416!> \param local_rho_set ...
417!> \param rho_atom_set ...
418!> \param task_list ...
419!> \param task_list_soft ...
420!> \param rho0_atom_set ...
421!> \param rho0_mpole ...
422!> \param rhoz_set ...
423!> \param ecoul_1c ...
424!> \param rho0_s_rs ...
425!> \param rho0_s_gs ...
426!> \param do_kpoints ...
427!> \param has_unit_metric ...
428!> \param requires_mo_derivs ...
429!> \param mo_derivs ...
430!> \param mo_loc_history ...
431!> \param nkind ...
432!> \param natom ...
433!> \param nelectron_total ...
434!> \param nelectron_spin ...
435!> \param efield ...
436!> \param neighbor_list_id ...
437!> \param linres_control ...
438!> \param xas_env ...
439!> \param virial ...
440!> \param cp_ddapc_env ...
441!> \param cp_ddapc_ewald ...
442!> \param outer_scf_history ...
443!> \param outer_scf_ihistory ...
444!> \param x_data ...
445!> \param et_coupling ...
446!> \param dftb_potential ...
447!> \param results ...
448!> \param se_taper ...
449!> \param se_store_int_env ...
450!> \param se_nddo_mpole ...
451!> \param se_nonbond_env ...
452!> \param admm_env ...
453!> \param lri_env ...
454!> \param lri_density ...
455!> \param exstate_env ...
456!> \param ec_env ...
457!> \param harris_env ...
458!> \param dispersion_env ...
459!> \param gcp_env ...
460!> \param vee ...
461!> \param rho_external ...
462!> \param external_vxc ...
463!> \param mask ...
464!> \param mp2_env ...
465!> \param bs_env ...
466!> \param kg_env ...
467!> \param WannierCentres ...
468!> \param atprop ...
469!> \param ls_scf_env ...
470!> \param do_transport ...
471!> \param transport_env ...
472!> \param v_hartree_rspace ...
473!> \param s_mstruct_changed ...
474!> \param rho_changed ...
475!> \param potential_changed ...
476!> \param forces_up_to_date ...
477!> \param mscfg_env ...
478!> \param almo_scf_env ...
479!> \param gradient_history ...
480!> \param variable_history ...
481!> \param embed_pot ...
482!> \param spin_embed_pot ...
483!> \param polar_env ...
484!> \param mos_last_converged ... [SGh]
485!> \param eeq ...
486!> \param rhs ...
487!> \param do_rixs ...
488!> \param tb_tblite ...
489!> \date 23.01.2002
490!> \author MK
491!> \version 1.0
492! **************************************************************************************************
493 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
494 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, &
495 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
496 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
497 sab_kp, sab_kp_nosym, particle_set, energy, force, &
498 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
499 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
500 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
501 matrix_p_mp2, matrix_p_mp2_admm, rho, &
502 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
503 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
504 vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
505 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
506 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
507 task_list, task_list_soft, &
508 rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, &
509 rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
510 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
511 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
512 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
513 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
514 lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
515 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
516 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
517 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
518 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
519 eeq, rhs, do_rixs, tb_tblite)
520
521 TYPE(qs_environment_type), INTENT(IN) :: qs_env
522 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
523 POINTER :: atomic_kind_set
524 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
525 POINTER :: qs_kind_set
526 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
527 LOGICAL, OPTIONAL :: use_ref_cell
528 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
529 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
530 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
531 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
532 OPTIONAL, POINTER :: sab_orb, sab_all
533 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
534 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
535 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
536 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym
537 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
538 POINTER :: particle_set
539 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
540 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
541 POINTER :: force
542 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
543 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
544 matrix_ks_im, matrix_vxc
545 LOGICAL, OPTIONAL :: run_rtp
546 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
547 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
548 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
549 matrix_s_ri_aux_kp
550 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
551 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
552 matrix_p_mp2, matrix_p_mp2_admm
553 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
554 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
555 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
556 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
557 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
558 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
559 TYPE(section_vals_type), OPTIONAL, POINTER :: input
560 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
561 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
562 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
563 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
564 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
565 POINTER :: kinetic
566 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
567 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
568 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
569 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
570 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
571 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
572 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
573 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
574 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
575 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
576 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
577 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
578 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
579 POINTER :: molecule_kind_set
580 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
581 POINTER :: molecule_set
582 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
583 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
584 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
585 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
586 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
587 POINTER :: rho_atom_set
588 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
589 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
590 POINTER :: rho0_atom_set
591 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
592 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
593 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
594 POINTER :: ecoul_1c
595 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
596 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
597 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
598 requires_mo_derivs
599 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
600 POINTER :: mo_derivs
601 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
602 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
603 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
604 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
605 INTEGER, OPTIONAL :: neighbor_list_id
606 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
607 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
608 TYPE(virial_type), OPTIONAL, POINTER :: virial
609 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
610 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
611 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
612 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
613 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
614 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
615 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
616 OPTIONAL, POINTER :: dftb_potential
617 TYPE(cp_result_type), OPTIONAL, POINTER :: results
618 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
619 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
620 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
621 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
622 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
623 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
624 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
625 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
626 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
627 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
628 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
629 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
630 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
631 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
632 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
633 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
634 TYPE(post_scf_bandstructure_type), OPTIONAL, &
635 POINTER :: bs_env
636 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
637 TYPE(wannier_centres_type), DIMENSION(:), &
638 OPTIONAL, POINTER :: wanniercentres
639 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
640 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
641 LOGICAL, OPTIONAL :: do_transport
642 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
643 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
644 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
645 potential_changed, forces_up_to_date
646 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
647 POINTER :: mscfg_env
648 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
649 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
650 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
651 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
652 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
653 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
654 LOGICAL, OPTIONAL :: do_rixs
655 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
656
657 TYPE(rho0_mpole_type), POINTER :: rho0_m
658
659 NULLIFY (rho0_m)
660 cpassert(ASSOCIATED(qs_env%ks_env))
661
662 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
663 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
664 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
665 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
666 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
667 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
668 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
669 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
670 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
671 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
672 IF (PRESENT(mos)) mos => qs_env%mos
673 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
674 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
675 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
676 IF (PRESENT(mpools)) mpools => qs_env%mpools
677 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
678 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
679 ! ZMP pointing vectors
680 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
681 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
682 IF (PRESENT(mask)) mask => qs_env%mask
683 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
684 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
685 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
686 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
687 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
688 IF (PRESENT(oce)) oce => qs_env%oce
689 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
690 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
691 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
692 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
693 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
694 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
695 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
696 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
697 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
698 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
699 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
700 IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
701 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
702 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
703 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
704 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
705 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
706 IF (PRESENT(rtp)) rtp => qs_env%rtp
707 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
708 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
709 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
710 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
711 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
712 IF (PRESENT(active_space)) active_space => qs_env%active_space
713 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
714 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
715
716 ! Embedding potential
717 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
718 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
719
720 ! Polarisability tensor
721 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
722
723 ! EEQ charges
724 IF (PRESENT(eeq)) eeq => qs_env%eeq
725
726 ! Resp charges
727 IF (PRESENT(rhs)) rhs => qs_env%rhs
728
729 IF (PRESENT(local_rho_set)) &
730 local_rho_set => qs_env%local_rho_set
731 IF (PRESENT(rho_atom_set)) &
732 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
733 IF (PRESENT(rho0_atom_set)) &
734 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
735 IF (PRESENT(rho0_mpole)) &
736 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
737 IF (PRESENT(rhoz_set)) &
738 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
739 IF (PRESENT(ecoul_1c)) &
740 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
741 IF (PRESENT(rho0_s_rs)) THEN
742 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
743 IF (ASSOCIATED(rho0_m)) THEN
744 rho0_s_rs => rho0_m%rho0_s_rs
745 END IF
746 END IF
747 IF (PRESENT(rho0_s_gs)) THEN
748 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
749 IF (ASSOCIATED(rho0_m)) THEN
750 rho0_s_gs => rho0_m%rho0_s_gs
751 END IF
752 END IF
753
754 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
755 IF (PRESENT(input)) input => qs_env%input
756 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
757 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
758 IF (PRESENT(x_data)) x_data => qs_env%x_data
759 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
760 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
761 IF (PRESENT(efield)) efield => qs_env%efield
762 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
763
764 CALL get_ks_env(qs_env%ks_env, &
765 v_hartree_rspace=v_hartree_rspace, &
766 s_mstruct_changed=s_mstruct_changed, &
767 rho_changed=rho_changed, &
768 potential_changed=potential_changed, &
769 forces_up_to_date=forces_up_to_date, &
770 matrix_h=matrix_h, &
771 matrix_h_im=matrix_h_im, &
772 matrix_ks=matrix_ks, &
773 matrix_ks_im=matrix_ks_im, &
774 matrix_vxc=matrix_vxc, &
775 kinetic=kinetic, &
776 matrix_s=matrix_s, &
777 matrix_s_ri_aux=matrix_s_ri_aux, &
778 matrix_ks_im_kp=matrix_ks_im_kp, &
779 matrix_w=matrix_w, &
780 matrix_p_mp2=matrix_p_mp2, &
781 matrix_p_mp2_admm=matrix_p_mp2_admm, &
782 matrix_h_kp=matrix_h_kp, &
783 matrix_h_im_kp=matrix_h_im_kp, &
784 matrix_ks_kp=matrix_ks_kp, &
785 matrix_vxc_kp=matrix_vxc_kp, &
786 kinetic_kp=kinetic_kp, &
787 matrix_s_kp=matrix_s_kp, &
788 matrix_w_kp=matrix_w_kp, &
789 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
790 rho=rho, &
791 rho_xc=rho_xc, &
792 rho_core=rho_core, &
793 rho_nlcc=rho_nlcc, &
794 rho_nlcc_g=rho_nlcc_g, &
795 vppl=vppl, &
796 vee=vee, &
797 neighbor_list_id=neighbor_list_id, &
798 sab_orb=sab_orb, &
799 sab_all=sab_all, &
800 sab_scp=sab_scp, &
801 sab_vdw=sab_vdw, &
802 sac_ae=sac_ae, &
803 sac_ppl=sac_ppl, &
804 sac_lri=sac_lri, &
805 sap_ppnl=sap_ppnl, &
806 sap_oce=sap_oce, &
807 sab_se=sab_se, &
808 sab_lrc=sab_lrc, &
809 sab_tbe=sab_tbe, &
810 sab_xtbe=sab_xtbe, &
811 sab_core=sab_core, &
812 sab_xb=sab_xb, &
813 sab_xtb_pp=sab_xtb_pp, &
814 sab_xtb_nonbond=sab_xtb_nonbond, &
815 sab_almo=sab_almo, &
816 sab_kp=sab_kp, &
817 sab_kp_nosym=sab_kp_nosym, &
818 task_list=task_list, &
819 task_list_soft=task_list_soft, &
820 kpoints=kpoints, &
821 do_kpoints=do_kpoints, &
822 local_molecules=local_molecules, &
823 local_particles=local_particles, &
824 atprop=atprop, &
825 virial=virial, &
826 results=results, &
827 cell=cell, &
828 cell_ref=cell_ref, &
829 use_ref_cell=use_ref_cell, &
830 energy=energy, &
831 force=force, &
832 qs_kind_set=qs_kind_set, &
833 subsys=subsys, &
834 cp_subsys=cp_subsys, &
835 atomic_kind_set=atomic_kind_set, &
836 particle_set=particle_set, &
837 molecule_kind_set=molecule_kind_set, &
838 molecule_set=molecule_set, &
839 natom=natom, &
840 nkind=nkind, &
841 dft_control=dft_control, &
842 dbcsr_dist=dbcsr_dist, &
843 distribution_2d=distribution_2d, &
844 pw_env=pw_env, &
845 para_env=para_env, &
846 blacs_env=blacs_env, &
847 nelectron_total=nelectron_total, &
848 nelectron_spin=nelectron_spin)
849
850 IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
851
852 END SUBROUTINE get_qs_env
853
854! **************************************************************************************************
855!> \brief Initialise the QUICKSTEP environment.
856!> \param qs_env ...
857!> \param globenv ...
858!> \date 25.01.2002
859!> \author MK
860!> \version 1.0
861! **************************************************************************************************
862 SUBROUTINE init_qs_env(qs_env, globenv)
863
864 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
865 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
866
867 NULLIFY (qs_env%ls_scf_env)
868 NULLIFY (qs_env%almo_scf_env)
869 NULLIFY (qs_env%transport_env)
870 NULLIFY (qs_env%image_matrix)
871 NULLIFY (qs_env%ipiv)
872 NULLIFY (qs_env%image_coeff)
873 NULLIFY (qs_env%super_cell)
874 NULLIFY (qs_env%mos)
875 NULLIFY (qs_env%mos_last_converged)
876 NULLIFY (qs_env%mpools)
877 NULLIFY (qs_env%ewald_env)
878 NULLIFY (qs_env%ewald_pw)
879 NULLIFY (qs_env%scf_control)
880 NULLIFY (qs_env%rel_control)
881 NULLIFY (qs_env%qs_charges)
882 ! ZMP initializing arrays
883 NULLIFY (qs_env%rho_external)
884 NULLIFY (qs_env%external_vxc)
885 NULLIFY (qs_env%mask)
886 ! Embedding potential
887 NULLIFY (qs_env%embed_pot)
888 NULLIFY (qs_env%spin_embed_pot)
889
890 ! Polarisability tensor
891 NULLIFY (qs_env%polar_env)
892
893 NULLIFY (qs_env%ks_env)
894 NULLIFY (qs_env%ks_qmmm_env)
895 NULLIFY (qs_env%wf_history)
896 NULLIFY (qs_env%scf_env)
897 NULLIFY (qs_env%oce)
898 NULLIFY (qs_env%local_rho_set)
899 NULLIFY (qs_env%hartree_local)
900 NULLIFY (qs_env%input)
901 NULLIFY (qs_env%linres_control)
902 NULLIFY (qs_env%xas_env)
903 NULLIFY (qs_env%cp_ddapc_env)
904 NULLIFY (qs_env%cp_ddapc_ewald)
905 NULLIFY (qs_env%outer_scf_history)
906 NULLIFY (qs_env%gradient_history)
907 NULLIFY (qs_env%variable_history)
908 NULLIFY (qs_env%x_data)
909 NULLIFY (qs_env%et_coupling)
910 NULLIFY (qs_env%dftb_potential)
911 NULLIFY (qs_env%active_space)
912
913 NULLIFY (qs_env%se_taper)
914 NULLIFY (qs_env%se_store_int_env)
915 NULLIFY (qs_env%se_nddo_mpole)
916 NULLIFY (qs_env%se_nonbond_env)
917 NULLIFY (qs_env%admm_env)
918 NULLIFY (qs_env%efield)
919 NULLIFY (qs_env%lri_env)
920 NULLIFY (qs_env%harris_env)
921 NULLIFY (qs_env%ec_env)
922 NULLIFY (qs_env%exstate_env)
923 NULLIFY (qs_env%lri_density)
924 NULLIFY (qs_env%gcp_env)
925 NULLIFY (qs_env%rtp)
926 NULLIFY (qs_env%mp2_env)
927 NULLIFY (qs_env%bs_env)
928 NULLIFY (qs_env%kg_env)
929 NULLIFY (qs_env%WannierCentres)
930
931 qs_env%outer_scf_ihistory = 0
932 qs_env%broyden_adaptive_sigma = -1.0_dp
933
934 CALL local_rho_set_create(qs_env%local_rho_set)
935 CALL hartree_local_create(qs_env%hartree_local)
936 qs_env%run_rtp = .false.
937 qs_env%linres_run = .false.
938 qs_env%single_point_run = .false.
939 qs_env%qmmm = .false.
940 qs_env%qmmm_periodic = .false.
941 qs_env%requires_mo_derivs = .false.
942 qs_env%requires_matrix_vxc = .false.
943 qs_env%has_unit_metric = .false.
944 qs_env%calc_image_preconditioner = .true.
945 qs_env%do_transport = .false.
946 qs_env%given_embed_pot = .false.
947 qs_env%do_rixs = .false.
948 IF (PRESENT(globenv)) THEN
949 qs_env%target_time = globenv%cp2k_target_time
950 qs_env%start_time = globenv%cp2k_start_time
951 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
952 globenv%run_type_id == energy_force_run)
953 ELSE
954 qs_env%target_time = 0.0_dp
955 qs_env%start_time = 0.0_dp
956 END IF
957
958 qs_env%sim_time = 0._dp
959 qs_env%sim_step = 0
960
961 qs_env%total_zeff_corr = 0.0_dp
962 qs_env%surface_dipole_moment = 0.0_dp
963 qs_env%surface_dipole_switch_off = .false.
964
965 ! Zero all variables containing results
966 NULLIFY (qs_env%mo_derivs)
967 NULLIFY (qs_env%mo_loc_history)
968
969 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
970
971 NULLIFY (qs_env%tb_tblite)
972
973 END SUBROUTINE init_qs_env
974
975! **************************************************************************************************
976!> \brief Set the QUICKSTEP environment.
977!> \param qs_env ...
978!> \param super_cell ...
979!> \param mos ...
980!> \param qmmm ...
981!> \param qmmm_periodic ...
982!> \param ewald_env ...
983!> \param ewald_pw ...
984!> \param mpools ...
985!> \param rho_external ...
986!> \param external_vxc ...
987!> \param mask ...
988!> \param scf_control ...
989!> \param rel_control ...
990!> \param qs_charges ...
991!> \param ks_env ...
992!> \param ks_qmmm_env ...
993!> \param wf_history ...
994!> \param scf_env ...
995!> \param active_space ...
996!> \param input ...
997!> \param oce ...
998!> \param rho_atom_set ...
999!> \param rho0_atom_set ...
1000!> \param rho0_mpole ...
1001!> \param run_rtp ...
1002!> \param rtp ...
1003!> \param rhoz_set ...
1004!> \param rhoz_tot ...
1005!> \param ecoul_1c ...
1006!> \param has_unit_metric ...
1007!> \param requires_mo_derivs ...
1008!> \param mo_derivs ...
1009!> \param mo_loc_history ...
1010!> \param efield ...
1011!> \param linres_control ...
1012!> \param xas_env ...
1013!> \param cp_ddapc_env ...
1014!> \param cp_ddapc_ewald ...
1015!> \param outer_scf_history ...
1016!> \param outer_scf_ihistory ...
1017!> \param x_data ...
1018!> \param et_coupling ...
1019!> \param dftb_potential ...
1020!> \param se_taper ...
1021!> \param se_store_int_env ...
1022!> \param se_nddo_mpole ...
1023!> \param se_nonbond_env ...
1024!> \param admm_env ...
1025!> \param ls_scf_env ...
1026!> \param do_transport ...
1027!> \param transport_env ...
1028!> \param lri_env ...
1029!> \param lri_density ...
1030!> \param exstate_env ...
1031!> \param ec_env ...
1032!> \param dispersion_env ...
1033!> \param harris_env ...
1034!> \param gcp_env ...
1035!> \param mp2_env ...
1036!> \param bs_env ...
1037!> \param kg_env ...
1038!> \param force ...
1039!> \param kpoints ...
1040!> \param WannierCentres ...
1041!> \param almo_scf_env ...
1042!> \param gradient_history ...
1043!> \param variable_history ...
1044!> \param embed_pot ...
1045!> \param spin_embed_pot ...
1046!> \param polar_env ...
1047!> \param mos_last_converged ... [SGh]
1048!> \param eeq ...
1049!> \param rhs ...
1050!> \param do_rixs ...
1051!> \param tb_tblite ...
1052!> \date 23.01.2002
1053!> \author MK
1054!> \version 1.0
1055! **************************************************************************************************
1056 SUBROUTINE set_qs_env(qs_env, super_cell, &
1057 mos, qmmm, qmmm_periodic, &
1058 ewald_env, ewald_pw, mpools, &
1059 rho_external, external_vxc, mask, &
1060 scf_control, rel_control, qs_charges, ks_env, &
1061 ks_qmmm_env, wf_history, scf_env, active_space, &
1062 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1063 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1064 mo_loc_history, efield, &
1065 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1066 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1067 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1068 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1069 harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1070 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1071 spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
1072
1073 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1074 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1075 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1076 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
1077 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1078 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1079 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1080 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1081 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1082 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1083 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1084 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1085 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1086 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1087 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1088 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1089 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1090 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1091 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1092 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1093 POINTER :: rho_atom_set
1094 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1095 POINTER :: rho0_atom_set
1096 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1097 LOGICAL, OPTIONAL :: run_rtp
1098 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1099 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1100 REAL(dp), OPTIONAL :: rhoz_tot
1101 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1102 POINTER :: ecoul_1c
1103 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1104 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1105 POINTER :: mo_derivs
1106 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1107 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1108 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1109 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1110 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1111 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1112 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1113 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1114 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1115 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1116 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1117 OPTIONAL, POINTER :: dftb_potential
1118 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1119 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1120 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1121 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1122 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1123 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1124 LOGICAL, OPTIONAL :: do_transport
1125 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1126 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1127 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1128 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1129 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1130 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1131 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1132 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1133 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1134 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1135 POINTER :: bs_env
1136 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1137 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1138 POINTER :: force
1139 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1140 TYPE(wannier_centres_type), DIMENSION(:), &
1141 OPTIONAL, POINTER :: wanniercentres
1142 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1143 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1144 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1145 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1146 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1147 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1148 LOGICAL, OPTIONAL :: do_rixs
1149 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1150
1151 TYPE(qs_subsys_type), POINTER :: subsys
1152
1153 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1154 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1155 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1156 IF (PRESENT(super_cell)) THEN
1157 CALL cell_retain(super_cell)
1158 CALL cell_release(qs_env%super_cell)
1159 qs_env%super_cell => super_cell
1160 END IF
1161 !
1162 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1163 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1164 IF (PRESENT(mos)) qs_env%mos => mos
1165 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1166 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1167 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1168 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1169 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1170 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1171 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1172 IF (PRESENT(oce)) qs_env%oce => oce
1173 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1174 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1175 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1176 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1177 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1178 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1179 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1180 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1181 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1182 IF (PRESENT(rtp)) qs_env%rtp => rtp
1183 IF (PRESENT(efield)) qs_env%efield => efield
1184 IF (PRESENT(active_space)) qs_env%active_space => active_space
1185 IF (PRESENT(do_rixs)) do_rixs = qs_env%do_rixs
1186
1187 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1188 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1189 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1190 CALL ewald_env_release(qs_env%ewald_env)
1191 DEALLOCATE (qs_env%ewald_env)
1192 END IF
1193 END IF
1194 qs_env%ewald_env => ewald_env
1195 END IF
1196 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1197 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1198 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1199 CALL ewald_pw_release(qs_env%ewald_pw)
1200 DEALLOCATE (qs_env%ewald_pw)
1201 END IF
1202 END IF
1203 qs_env%ewald_pw => ewald_pw
1204 END IF
1205 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1206 IF (ASSOCIATED(qs_env%scf_control)) THEN
1207 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1208 CALL scf_c_release(qs_env%scf_control)
1209 DEALLOCATE (qs_env%scf_control)
1210 END IF
1211 END IF
1212 qs_env%scf_control => scf_control
1213 END IF
1214 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1215 IF (ASSOCIATED(qs_env%rel_control)) THEN
1216 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1217 CALL rel_c_release(qs_env%rel_control)
1218 DEALLOCATE (qs_env%rel_control)
1219 END IF
1220 END IF
1221 qs_env%rel_control => rel_control
1222 END IF
1223 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1224 IF (ASSOCIATED(qs_env%linres_control)) THEN
1225 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1226 CALL linres_control_release(qs_env%linres_control)
1227 DEALLOCATE (qs_env%linres_control)
1228 END IF
1229 END IF
1230 qs_env%linres_control => linres_control
1231 END IF
1232 ! ZMP associating variables
1233 IF (PRESENT(rho_external)) THEN
1234 IF (ASSOCIATED(qs_env%rho_external)) THEN
1235 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1236 CALL qs_rho_release(qs_env%rho_external)
1237 DEALLOCATE (qs_env%rho_external)
1238 END IF
1239 END IF
1240 qs_env%rho_external => rho_external
1241 END IF
1242 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1243 IF (PRESENT(mask)) qs_env%mask => mask
1244 ! Embedding potential
1245 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1246 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1247
1248 ! Polarisability tensor
1249 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1250
1251 IF (PRESENT(qs_charges)) THEN
1252 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1253 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1254 CALL qs_charges_release(qs_env%qs_charges)
1255 DEALLOCATE (qs_env%qs_charges)
1256 END IF
1257 END IF
1258 qs_env%qs_charges => qs_charges
1259 END IF
1260 IF (PRESENT(ks_qmmm_env)) THEN
1261 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1262 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1263 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1264 DEALLOCATE (qs_env%ks_qmmm_env)
1265 END IF
1266 END IF
1267 qs_env%ks_qmmm_env => ks_qmmm_env
1268 END IF
1269 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1270 IF (ASSOCIATED(qs_env%ks_env)) THEN
1271 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1272 CALL qs_ks_release(qs_env%ks_env)
1273 DEALLOCATE (qs_env%ks_env)
1274 END IF
1275 END IF
1276 qs_env%ks_env => ks_env
1277 END IF
1278 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1279 CALL wfi_retain(wf_history)
1280 CALL wfi_release(qs_env%wf_history)
1281 qs_env%wf_history => wf_history
1282 END IF
1283 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1284 IF (ASSOCIATED(qs_env%scf_env)) THEN
1285 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1286 CALL scf_env_release(qs_env%scf_env)
1287 DEALLOCATE (qs_env%scf_env)
1288 END IF
1289 END IF
1290 qs_env%scf_env => scf_env
1291 END IF
1292 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1293 IF (ASSOCIATED(qs_env%xas_env)) THEN
1294 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1295 CALL xas_env_release(qs_env%xas_env)
1296 DEALLOCATE (qs_env%xas_env)
1297 END IF
1298 END IF
1299 qs_env%xas_env => xas_env
1300 END IF
1301 IF (PRESENT(mpools)) THEN
1302 CALL mpools_retain(mpools)
1303 CALL mpools_release(qs_env%mpools)
1304 qs_env%mpools => mpools
1305 END IF
1306 IF (PRESENT(rho_atom_set)) THEN
1307 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1308 END IF
1309 IF (PRESENT(rho0_atom_set)) THEN
1310 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1311 END IF
1312 IF (PRESENT(rho0_mpole)) THEN
1313 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1314 END IF
1315 IF (PRESENT(rhoz_set)) THEN
1316 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1317 END IF
1318 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1319 IF (PRESENT(ecoul_1c)) THEN
1320 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1321 END IF
1322 IF (PRESENT(input)) THEN
1323 CALL section_vals_retain(input)
1324 CALL section_vals_release(qs_env%input)
1325 qs_env%input => input
1326 END IF
1327 IF (PRESENT(cp_ddapc_env)) THEN
1328 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1329 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1330 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1331 DEALLOCATE (qs_env%cp_ddapc_env)
1332 END IF
1333 END IF
1334 qs_env%cp_ddapc_env => cp_ddapc_env
1335 END IF
1336 IF (PRESENT(cp_ddapc_ewald)) THEN
1337 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1338 END IF
1339 IF (PRESENT(x_data)) qs_env%x_data => x_data
1340 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1341 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1342 IF (PRESENT(se_taper)) THEN
1343 CALL se_taper_release(qs_env%se_taper)
1344 qs_env%se_taper => se_taper
1345 END IF
1346 IF (PRESENT(se_store_int_env)) THEN
1347 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1348 qs_env%se_store_int_env => se_store_int_env
1349 END IF
1350 IF (PRESENT(se_nddo_mpole)) THEN
1351 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1352 qs_env%se_nddo_mpole => se_nddo_mpole
1353 END IF
1354 IF (PRESENT(se_nonbond_env)) THEN
1355 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1356 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1357 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1358 DEALLOCATE (qs_env%se_nonbond_env)
1359 END IF
1360 END IF
1361 qs_env%se_nonbond_env => se_nonbond_env
1362 END IF
1363 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1364 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1365 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1366 IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1367 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1368 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1369 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1370 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1371 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1372 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1373
1374 ! EEQ charges
1375 IF (PRESENT(eeq)) qs_env%eeq => eeq
1376
1377 ! Resp charges
1378 IF (PRESENT(rhs)) qs_env%rhs => rhs
1379
1380 IF (PRESENT(force)) THEN
1381 CALL get_qs_env(qs_env, subsys=subsys)
1382 CALL qs_subsys_set(subsys, force=force)
1383 END IF
1384
1385 IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1386
1387 END SUBROUTINE set_qs_env
1388
1389! **************************************************************************************************
1390!> \brief allocates and intitializes a qs_env
1391!> \param qs_env the object to create
1392!> \param globenv ...
1393!> \par History
1394!> 12.2002 created [fawzi]
1395!> \author Fawzi Mohamed
1396! **************************************************************************************************
1397 SUBROUTINE qs_env_create(qs_env, globenv)
1398 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1399 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1400
1401 CALL init_qs_env(qs_env, globenv=globenv)
1402 END SUBROUTINE qs_env_create
1403
1404! **************************************************************************************************
1405!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1406!> \param qs_env the object to release
1407!> \par History
1408!> 12.2002 created [fawzi]
1409!> 06.2018 polar_env added (MK)
1410!> \author Fawzi Mohamed
1411! **************************************************************************************************
1412 SUBROUTINE qs_env_release(qs_env)
1413 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1414
1415 INTEGER :: i
1416
1417 CALL cell_release(qs_env%super_cell)
1418 IF (ASSOCIATED(qs_env%mos)) THEN
1419 DO i = 1, SIZE(qs_env%mos)
1420 CALL deallocate_mo_set(qs_env%mos(i))
1421 END DO
1422 DEALLOCATE (qs_env%mos)
1423 END IF
1424 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1425 DO i = 1, SIZE(qs_env%mos_last_converged)
1426 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1427 END DO
1428 DEALLOCATE (qs_env%mos_last_converged)
1429 END IF
1430
1431 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1432 DO i = 1, SIZE(qs_env%mo_derivs)
1433 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1434 END DO
1435 DEALLOCATE (qs_env%mo_derivs)
1436 END IF
1437
1438 CALL cp_fm_release(qs_env%mo_loc_history)
1439
1440 IF (ASSOCIATED(qs_env%rtp)) THEN
1441 CALL rt_prop_release(qs_env%rtp)
1442 DEALLOCATE (qs_env%rtp)
1443 END IF
1444 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1445 DEALLOCATE (qs_env%outer_scf_history)
1446 qs_env%outer_scf_ihistory = 0
1447 END IF
1448 IF (ASSOCIATED(qs_env%gradient_history)) &
1449 DEALLOCATE (qs_env%gradient_history)
1450 IF (ASSOCIATED(qs_env%variable_history)) &
1451 DEALLOCATE (qs_env%variable_history)
1452 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1453 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1454 CALL local_rho_set_release(qs_env%local_rho_set)
1455 END IF
1456 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1457 CALL hartree_local_release(qs_env%hartree_local)
1458 END IF
1459 IF (ASSOCIATED(qs_env%scf_control)) THEN
1460 CALL scf_c_release(qs_env%scf_control)
1461 DEALLOCATE (qs_env%scf_control)
1462 END IF
1463 IF (ASSOCIATED(qs_env%rel_control)) THEN
1464 CALL rel_c_release(qs_env%rel_control)
1465 DEALLOCATE (qs_env%rel_control)
1466 END IF
1467
1468 IF (ASSOCIATED(qs_env%linres_control)) THEN
1469 CALL linres_control_release(qs_env%linres_control)
1470 DEALLOCATE (qs_env%linres_control)
1471 END IF
1472
1473 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1474 CALL almo_scf_env_release(qs_env%almo_scf_env)
1475 END IF
1476
1477 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1478 CALL ls_scf_release(qs_env%ls_scf_env)
1479 END IF
1480 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1481 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1482 DEALLOCATE (qs_env%molecular_scf_guess_env)
1483 END IF
1484
1485 IF (ASSOCIATED(qs_env%transport_env)) THEN
1486 CALL transport_env_release(qs_env%transport_env)
1487 END IF
1488
1489 !Only if do_xas_calculation
1490 IF (ASSOCIATED(qs_env%xas_env)) THEN
1491 CALL xas_env_release(qs_env%xas_env)
1492 DEALLOCATE (qs_env%xas_env)
1493 END IF
1494 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1495 CALL ewald_env_release(qs_env%ewald_env)
1496 DEALLOCATE (qs_env%ewald_env)
1497 END IF
1498 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1499 CALL ewald_pw_release(qs_env%ewald_pw)
1500 DEALLOCATE (qs_env%ewald_pw)
1501 END IF
1502 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1503 DEALLOCATE (qs_env%image_matrix)
1504 END IF
1505 IF (ASSOCIATED(qs_env%ipiv)) THEN
1506 DEALLOCATE (qs_env%ipiv)
1507 END IF
1508 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1509 DEALLOCATE (qs_env%image_coeff)
1510 END IF
1511 ! ZMP
1512 IF (ASSOCIATED(qs_env%rho_external)) THEN
1513 CALL qs_rho_release(qs_env%rho_external)
1514 DEALLOCATE (qs_env%rho_external)
1515 END IF
1516 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1517 CALL qs_env%external_vxc%release()
1518 DEALLOCATE (qs_env%external_vxc)
1519 END IF
1520 IF (ASSOCIATED(qs_env%mask)) THEN
1521 CALL qs_env%mask%release()
1522 DEALLOCATE (qs_env%mask)
1523 END IF
1524 IF (ASSOCIATED(qs_env%active_space)) THEN
1525 CALL release_active_space_type(qs_env%active_space)
1526 END IF
1527 ! Embedding potentials if provided as input
1528 IF (qs_env%given_embed_pot) THEN
1529 CALL qs_env%embed_pot%release()
1530 DEALLOCATE (qs_env%embed_pot)
1531 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1532 CALL qs_env%spin_embed_pot%release()
1533 DEALLOCATE (qs_env%spin_embed_pot)
1534 END IF
1535 END IF
1536
1537 ! Polarisability tensor
1538 CALL polar_env_release(qs_env%polar_env)
1539
1540 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1541 CALL qs_charges_release(qs_env%qs_charges)
1542 DEALLOCATE (qs_env%qs_charges)
1543 END IF
1544 IF (ASSOCIATED(qs_env%ks_env)) THEN
1545 CALL qs_ks_release(qs_env%ks_env)
1546 DEALLOCATE (qs_env%ks_env)
1547 END IF
1548 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1549 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1550 DEALLOCATE (qs_env%ks_qmmm_env)
1551 END IF
1552 CALL wfi_release(qs_env%wf_history)
1553 IF (ASSOCIATED(qs_env%scf_env)) THEN
1554 CALL scf_env_release(qs_env%scf_env)
1555 DEALLOCATE (qs_env%scf_env)
1556 END IF
1557 CALL mpools_release(qs_env%mpools)
1558 CALL section_vals_release(qs_env%input)
1559 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1560 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1561 DEALLOCATE (qs_env%cp_ddapc_env)
1562 END IF
1563 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1564 CALL efield_berry_release(qs_env%efield)
1565 IF (ASSOCIATED(qs_env%x_data)) THEN
1566 CALL hfx_release(qs_env%x_data)
1567 END IF
1568 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1569 CALL et_coupling_release(qs_env%et_coupling)
1570 END IF
1571 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1572 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1573 END IF
1574 IF (ASSOCIATED(qs_env%se_taper)) THEN
1575 CALL se_taper_release(qs_env%se_taper)
1576 END IF
1577 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1578 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1579 END IF
1580 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1581 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1582 END IF
1583 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1584 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1585 DEALLOCATE (qs_env%se_nonbond_env)
1586 END IF
1587 IF (ASSOCIATED(qs_env%admm_env)) THEN
1588 CALL admm_env_release(qs_env%admm_env)
1589 END IF
1590 IF (ASSOCIATED(qs_env%lri_env)) THEN
1591 CALL lri_env_release(qs_env%lri_env)
1592 DEALLOCATE (qs_env%lri_env)
1593 END IF
1594 IF (ASSOCIATED(qs_env%lri_density)) THEN
1595 CALL lri_density_release(qs_env%lri_density)
1596 DEALLOCATE (qs_env%lri_density)
1597 END IF
1598 IF (ASSOCIATED(qs_env%harris_env)) THEN
1599 CALL harris_env_release(qs_env%harris_env)
1600 END IF
1601 IF (ASSOCIATED(qs_env%ec_env)) THEN
1602 CALL ec_env_release(qs_env%ec_env)
1603 END IF
1604 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1605 CALL exstate_release(qs_env%exstate_env)
1606 END IF
1607 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1608 CALL mp2_env_release(qs_env%mp2_env)
1609 DEALLOCATE (qs_env%mp2_env)
1610 NULLIFY (qs_env%mp2_env)
1611 END IF
1612 IF (ASSOCIATED(qs_env%bs_env)) THEN
1613 CALL bs_env_release(qs_env%bs_env)
1614 END IF
1615 IF (ASSOCIATED(qs_env%kg_env)) THEN
1616 CALL kg_env_release(qs_env%kg_env)
1617 END IF
1618
1619 ! dispersion
1620 CALL qs_dispersion_release(qs_env%dispersion_env)
1621 ! gCP
1622 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1623 CALL qs_gcp_release(qs_env%gcp_env)
1624 END IF
1625
1626 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1627 DO i = 1, SIZE(qs_env%WannierCentres)
1628 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1629 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1630 END DO
1631 DEALLOCATE (qs_env%WannierCentres)
1632 END IF
1633 ! EEQ charges
1634 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1635 ! Resp charges
1636 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1637
1638 ! tblite
1639 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1640 CALL deallocate_tblite_type(qs_env%tb_tblite)
1641 END IF
1642
1643 END SUBROUTINE qs_env_release
1644
1645! **************************************************************************************************
1646!> \brief releases part of the given qs_env in order to save memory
1647!> \param qs_env the object to release
1648!> \par History
1649!> 04.2022 created [JGH]
1650! **************************************************************************************************
1651 SUBROUTINE qs_env_part_release(qs_env)
1652 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1653
1654 INTEGER :: i
1655
1656 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1657 DO i = 1, SIZE(qs_env%mos_last_converged)
1658 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1659 END DO
1660 DEALLOCATE (qs_env%mos_last_converged)
1661 END IF
1662
1663 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1664 DO i = 1, SIZE(qs_env%mo_derivs)
1665 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1666 END DO
1667 DEALLOCATE (qs_env%mo_derivs)
1668 END IF
1669
1670 CALL cp_fm_release(qs_env%mo_loc_history)
1671
1672 IF (ASSOCIATED(qs_env%rtp)) THEN
1673 CALL rt_prop_release(qs_env%rtp)
1674 DEALLOCATE (qs_env%rtp)
1675 END IF
1676 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1677 DEALLOCATE (qs_env%outer_scf_history)
1678 qs_env%outer_scf_ihistory = 0
1679 END IF
1680 IF (ASSOCIATED(qs_env%gradient_history)) &
1681 DEALLOCATE (qs_env%gradient_history)
1682 IF (ASSOCIATED(qs_env%variable_history)) &
1683 DEALLOCATE (qs_env%variable_history)
1684 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1685 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1686 CALL local_rho_set_release(qs_env%local_rho_set)
1687 END IF
1688 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1689 CALL hartree_local_release(qs_env%hartree_local)
1690 END IF
1691 IF (ASSOCIATED(qs_env%scf_control)) THEN
1692 CALL scf_c_release(qs_env%scf_control)
1693 DEALLOCATE (qs_env%scf_control)
1694 END IF
1695 IF (ASSOCIATED(qs_env%rel_control)) THEN
1696 CALL rel_c_release(qs_env%rel_control)
1697 DEALLOCATE (qs_env%rel_control)
1698 END IF
1699
1700 IF (ASSOCIATED(qs_env%linres_control)) THEN
1701 CALL linres_control_release(qs_env%linres_control)
1702 DEALLOCATE (qs_env%linres_control)
1703 END IF
1704
1705 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1706 CALL almo_scf_env_release(qs_env%almo_scf_env)
1707 END IF
1708
1709 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1710 CALL ls_scf_release(qs_env%ls_scf_env)
1711 END IF
1712 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1713 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1714 DEALLOCATE (qs_env%molecular_scf_guess_env)
1715 END IF
1716
1717 IF (ASSOCIATED(qs_env%transport_env)) THEN
1718 CALL transport_env_release(qs_env%transport_env)
1719 END IF
1720
1721 !Only if do_xas_calculation
1722 IF (ASSOCIATED(qs_env%xas_env)) THEN
1723 CALL xas_env_release(qs_env%xas_env)
1724 DEALLOCATE (qs_env%xas_env)
1725 END IF
1726 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1727 CALL ewald_env_release(qs_env%ewald_env)
1728 DEALLOCATE (qs_env%ewald_env)
1729 END IF
1730 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1731 CALL ewald_pw_release(qs_env%ewald_pw)
1732 DEALLOCATE (qs_env%ewald_pw)
1733 END IF
1734 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1735 DEALLOCATE (qs_env%image_matrix)
1736 END IF
1737 IF (ASSOCIATED(qs_env%ipiv)) THEN
1738 DEALLOCATE (qs_env%ipiv)
1739 END IF
1740 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1741 DEALLOCATE (qs_env%image_coeff)
1742 END IF
1743 ! ZMP
1744 IF (ASSOCIATED(qs_env%rho_external)) THEN
1745 CALL qs_rho_release(qs_env%rho_external)
1746 DEALLOCATE (qs_env%rho_external)
1747 END IF
1748 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1749 CALL qs_env%external_vxc%release()
1750 DEALLOCATE (qs_env%external_vxc)
1751 END IF
1752 IF (ASSOCIATED(qs_env%mask)) THEN
1753 CALL qs_env%mask%release()
1754 DEALLOCATE (qs_env%mask)
1755 END IF
1756 IF (ASSOCIATED(qs_env%active_space)) THEN
1757 CALL release_active_space_type(qs_env%active_space)
1758 END IF
1759 ! Embedding potentials if provided as input
1760 IF (qs_env%given_embed_pot) THEN
1761 CALL qs_env%embed_pot%release()
1762 DEALLOCATE (qs_env%embed_pot)
1763 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1764 CALL qs_env%spin_embed_pot%release()
1765 DEALLOCATE (qs_env%spin_embed_pot)
1766 END IF
1767 END IF
1768
1769 ! Polarisability tensor
1770 CALL polar_env_release(qs_env%polar_env)
1771
1772 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1773 CALL qs_charges_release(qs_env%qs_charges)
1774 DEALLOCATE (qs_env%qs_charges)
1775 END IF
1776 CALL qs_ks_part_release(qs_env%ks_env)
1777 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1778 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1779 DEALLOCATE (qs_env%ks_qmmm_env)
1780 END IF
1781 CALL wfi_release(qs_env%wf_history)
1782 IF (ASSOCIATED(qs_env%scf_env)) THEN
1783 CALL scf_env_release(qs_env%scf_env)
1784 DEALLOCATE (qs_env%scf_env)
1785 END IF
1786 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1787 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1788 DEALLOCATE (qs_env%cp_ddapc_env)
1789 END IF
1790 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1791 CALL efield_berry_release(qs_env%efield)
1792 IF (ASSOCIATED(qs_env%x_data)) THEN
1793 CALL hfx_release(qs_env%x_data)
1794 END IF
1795 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1796 CALL et_coupling_release(qs_env%et_coupling)
1797 END IF
1798 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1799 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1800 END IF
1801 IF (ASSOCIATED(qs_env%se_taper)) THEN
1802 CALL se_taper_release(qs_env%se_taper)
1803 END IF
1804 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1805 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1806 END IF
1807 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1808 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1809 END IF
1810 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1811 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1812 DEALLOCATE (qs_env%se_nonbond_env)
1813 END IF
1814 IF (ASSOCIATED(qs_env%admm_env)) THEN
1815 CALL admm_env_release(qs_env%admm_env)
1816 END IF
1817 IF (ASSOCIATED(qs_env%lri_env)) THEN
1818 CALL lri_env_release(qs_env%lri_env)
1819 DEALLOCATE (qs_env%lri_env)
1820 END IF
1821 IF (ASSOCIATED(qs_env%lri_density)) THEN
1822 CALL lri_density_release(qs_env%lri_density)
1823 DEALLOCATE (qs_env%lri_density)
1824 END IF
1825 IF (ASSOCIATED(qs_env%harris_env)) THEN
1826 CALL harris_env_release(qs_env%harris_env)
1827 END IF
1828 IF (ASSOCIATED(qs_env%ec_env)) THEN
1829 CALL ec_env_release(qs_env%ec_env)
1830 END IF
1831 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1832 CALL exstate_release(qs_env%exstate_env)
1833 END IF
1834 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1835 CALL mp2_env_release(qs_env%mp2_env)
1836 DEALLOCATE (qs_env%mp2_env)
1837 NULLIFY (qs_env%mp2_env)
1838 END IF
1839 IF (ASSOCIATED(qs_env%kg_env)) THEN
1840 CALL kg_env_release(qs_env%kg_env)
1841 END IF
1842
1843 ! dispersion
1844 CALL qs_dispersion_release(qs_env%dispersion_env)
1845 ! gCP
1846 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1847 CALL qs_gcp_release(qs_env%gcp_env)
1848 END IF
1849
1850 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1851 DO i = 1, SIZE(qs_env%WannierCentres)
1852 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1853 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1854 END DO
1855 DEALLOCATE (qs_env%WannierCentres)
1856 END IF
1857 ! EEQ charges
1858 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1859 ! Resp charges
1860 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1861
1862 ! tblite
1863 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1864 CALL deallocate_tblite_type(qs_env%tb_tblite)
1865 END IF
1866
1867 END SUBROUTINE qs_env_part_release
1868
1869END MODULE qs_environment_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
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:559
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition cell_types.F:542
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:220
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:147
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:87
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:547
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:162
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:92
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:1413
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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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:520
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, 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, 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:1072
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:1652
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:1398
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::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, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
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:730
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, 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:333
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:833
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:194
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:213
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)
...
Definition qs_local_rho_types.F:248
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)
...
Definition qs_local_rho_types.F:173
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:352
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:464
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:55
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:599
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
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:113
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:55
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:104
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:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
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:81
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
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:219
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:171
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:136
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:43
qs_local_rho_types::rhoz_type
Definition qs_local_rho_types.F:35
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:46
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:67
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