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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 REAL(kind=dp) :: sim_time = -1.0_dp
233 REAL(kind=dp) :: start_time = -1.0_dp, target_time = -1.0_dp
234 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix => null()
235 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff => null()
236 INTEGER, DIMENSION(:), POINTER :: ipiv => null()
237 INTEGER :: sim_step = -1
238 TYPE(ls_scf_env_type), POINTER :: ls_scf_env => null()
239 TYPE(almo_scf_env_type), POINTER :: almo_scf_env => null()
240 TYPE(transport_env_type), POINTER :: transport_env => null()
241 TYPE(cell_type), POINTER :: super_cell => null()
242 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos => null()
243 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history => null()
244 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs => null()
245 TYPE(scf_control_type), POINTER :: scf_control => null()
246 TYPE(rel_control_type), POINTER :: rel_control => null()
247 ! ZMP adding variables
248 TYPE(qs_rho_type), POINTER :: rho_external => null()
249 TYPE(pw_r3d_rs_type), POINTER :: external_vxc => null()
250 TYPE(pw_r3d_rs_type), POINTER :: mask => null()
251 TYPE(qs_charges_type), POINTER :: qs_charges => null()
252 TYPE(qs_ks_env_type), POINTER :: ks_env => null()
253 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env => null()
254 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm => null()
255 TYPE(qs_wf_history_type), POINTER :: wf_history => null()
256 TYPE(qs_scf_env_type), POINTER :: scf_env => null()
257 TYPE(qs_matrix_pools_type), POINTER :: mpools => null()
258 TYPE(oce_matrix_type), POINTER :: oce => null()
259 TYPE(local_rho_type), POINTER :: local_rho_set => null()
260 TYPE(hartree_local_type), POINTER :: hartree_local => null()
261 TYPE(section_vals_type), POINTER :: input => null()
262 TYPE(linres_control_type), POINTER :: linres_control => null()
263 TYPE(xas_environment_type), POINTER :: xas_env => null()
264 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env => null()
265 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald => null()
266 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history => null()
267 INTEGER :: outer_scf_ihistory = -1
268 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history => null(), &
269 variable_history => null()
270 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => null()
271 TYPE(et_coupling_type), POINTER :: et_coupling => null()
272 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential => null()
273 TYPE(admm_type), POINTER :: admm_env => null()
274 TYPE(active_space_type), POINTER :: active_space => null()
275 ! LRI
276 TYPE(lri_environment_type), POINTER :: lri_env => null()
277 TYPE(lri_density_type), POINTER :: lri_density => null()
278 ! Harris model
279 TYPE(harris_type), POINTER :: harris_env => null()
280 ! Energy correction
281 TYPE(energy_correction_type), POINTER :: ec_env => null()
282 ! Excited States
283 LOGICAL :: excited_state = .false.
284 TYPE(excited_energy_type), POINTER :: exstate_env => null()
285 ! Empirical dispersion
286 TYPE(qs_dispersion_type), POINTER :: dispersion_env => null()
287 ! Empirical geometrical BSSE correction
288 TYPE(qs_gcp_type), POINTER :: gcp_env => null()
289 ! Semi-empirical and DFTB types
290 TYPE(ewald_environment_type), POINTER :: ewald_env => null()
291 TYPE(ewald_pw_type), POINTER :: ewald_pw => null()
292 ! Semi-empirical types
293 TYPE(se_taper_type), POINTER :: se_taper => null()
294 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env => null()
295 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole => null()
296 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env => null()
297 TYPE(rt_prop_type), POINTER :: rtp => null()
298 TYPE(efield_berry_type), POINTER :: efield => null()
299 ! a history for the broyden ot
300 REAL(kind=dp) :: broyden_adaptive_sigma = -1.0_dp
301 TYPE(mp2_type), POINTER :: mp2_env => null()
302 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
303 TYPE(kg_environment_type), POINTER :: kg_env => null()
304 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
305 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
306 ! Subsystem densities
307 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens => null()
308 ! Embedding potential
309 TYPE(pw_r3d_rs_type), POINTER :: embed_pot => null()
310 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot => null()
311 ! Polarizability tensor
312 TYPE(polar_env_type), POINTER :: polar_env => null()
313 ! EEQ charges
314 REAL(kind=dp), DIMENSION(:), POINTER :: eeq => null()
315 ! Resp charges
316 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
317 REAL(kind=dp) :: total_zeff_corr = -1.0_dp, surface_dipole_moment = -1.0_dp
318 LOGICAL :: surface_dipole_switch_off = .false.
319 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => null()
320 ! tblite
321 TYPE(tblite_type), POINTER :: tb_tblite => null()
322 END TYPE qs_environment_type
323
324CONTAINS
325
326! **************************************************************************************************
327!> \brief Get the QUICKSTEP environment.
328!> \param qs_env ...
329!> \param atomic_kind_set ...
330!> \param qs_kind_set ...
331!> \param cell ...
332!> \param super_cell ...
333!> \param cell_ref ...
334!> \param use_ref_cell ...
335!> \param kpoints ...
336!> \param dft_control ...
337!> \param mos ...
338!> \param sab_orb ...
339!> \param sab_all ...
340!> \param qmmm ...
341!> \param qmmm_periodic ...
342!> \param sac_ae ...
343!> \param sac_ppl ...
344!> \param sac_lri ...
345!> \param sap_ppnl ...
346!> \param sab_vdw ...
347!> \param sab_scp ...
348!> \param sap_oce ...
349!> \param sab_lrc ...
350!> \param sab_se ...
351!> \param sab_xtbe ...
352!> \param sab_tbe ...
353!> \param sab_core ...
354!> \param sab_xb ...
355!> \param sab_xtb_pp ...
356!> \param sab_xtb_nonbond ...
357!> \param sab_almo ...
358!> \param sab_kp ...
359!> \param sab_kp_nosym ...
360!> \param particle_set ...
361!> \param energy ...
362!> \param force ...
363!> \param matrix_h ...
364!> \param matrix_h_im ...
365!> \param matrix_ks ...
366!> \param matrix_ks_im ...
367!> \param matrix_vxc ...
368!> \param run_rtp ...
369!> \param rtp ...
370!> \param matrix_h_kp ...
371!> \param matrix_h_im_kp ...
372!> \param matrix_ks_kp ...
373!> \param matrix_ks_im_kp ...
374!> \param matrix_vxc_kp ...
375!> \param kinetic_kp ...
376!> \param matrix_s_kp ...
377!> \param matrix_w_kp ...
378!> \param matrix_s_RI_aux_kp ...
379!> \param matrix_s ...
380!> \param matrix_s_RI_aux ...
381!> \param matrix_w ...
382!> \param matrix_p_mp2 ...
383!> \param matrix_p_mp2_admm ...
384!> \param rho ...
385!> \param rho_xc ...
386!> \param pw_env ...
387!> \param ewald_env ...
388!> \param ewald_pw ...
389!> \param active_space ...
390!> \param mpools ...
391!> \param input ...
392!> \param para_env ...
393!> \param blacs_env ...
394!> \param scf_control ...
395!> \param rel_control ...
396!> \param kinetic ...
397!> \param qs_charges ...
398!> \param vppl ...
399!> \param rho_core ...
400!> \param rho_nlcc ...
401!> \param rho_nlcc_g ...
402!> \param ks_env ...
403!> \param ks_qmmm_env ...
404!> \param wf_history ...
405!> \param scf_env ...
406!> \param local_particles ...
407!> \param local_molecules ...
408!> \param distribution_2d ...
409!> \param dbcsr_dist ...
410!> \param molecule_kind_set ...
411!> \param molecule_set ...
412!> \param subsys ...
413!> \param cp_subsys ...
414!> \param oce ...
415!> \param local_rho_set ...
416!> \param rho_atom_set ...
417!> \param task_list ...
418!> \param task_list_soft ...
419!> \param rho0_atom_set ...
420!> \param rho0_mpole ...
421!> \param rhoz_set ...
422!> \param ecoul_1c ...
423!> \param rho0_s_rs ...
424!> \param rho0_s_gs ...
425!> \param do_kpoints ...
426!> \param has_unit_metric ...
427!> \param requires_mo_derivs ...
428!> \param mo_derivs ...
429!> \param mo_loc_history ...
430!> \param nkind ...
431!> \param natom ...
432!> \param nelectron_total ...
433!> \param nelectron_spin ...
434!> \param efield ...
435!> \param neighbor_list_id ...
436!> \param linres_control ...
437!> \param xas_env ...
438!> \param virial ...
439!> \param cp_ddapc_env ...
440!> \param cp_ddapc_ewald ...
441!> \param outer_scf_history ...
442!> \param outer_scf_ihistory ...
443!> \param x_data ...
444!> \param et_coupling ...
445!> \param dftb_potential ...
446!> \param results ...
447!> \param se_taper ...
448!> \param se_store_int_env ...
449!> \param se_nddo_mpole ...
450!> \param se_nonbond_env ...
451!> \param admm_env ...
452!> \param lri_env ...
453!> \param lri_density ...
454!> \param exstate_env ...
455!> \param ec_env ...
456!> \param harris_env ...
457!> \param dispersion_env ...
458!> \param gcp_env ...
459!> \param vee ...
460!> \param rho_external ...
461!> \param external_vxc ...
462!> \param mask ...
463!> \param mp2_env ...
464!> \param bs_env ...
465!> \param kg_env ...
466!> \param WannierCentres ...
467!> \param atprop ...
468!> \param ls_scf_env ...
469!> \param do_transport ...
470!> \param transport_env ...
471!> \param v_hartree_rspace ...
472!> \param s_mstruct_changed ...
473!> \param rho_changed ...
474!> \param potential_changed ...
475!> \param forces_up_to_date ...
476!> \param mscfg_env ...
477!> \param almo_scf_env ...
478!> \param gradient_history ...
479!> \param variable_history ...
480!> \param embed_pot ...
481!> \param spin_embed_pot ...
482!> \param polar_env ...
483!> \param mos_last_converged ... [SGh]
484!> \param eeq ...
485!> \param rhs ...
486!> \param tb_tblite ...
487!> \date 23.01.2002
488!> \author MK
489!> \version 1.0
490! **************************************************************************************************
491 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
492 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, &
493 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
494 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, &
495 sab_kp, sab_kp_nosym, particle_set, energy, force, &
496 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
497 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
498 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
499 matrix_p_mp2, matrix_p_mp2_admm, rho, &
500 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
501 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
502 vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
503 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
504 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
505 task_list, task_list_soft, &
506 rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, &
507 rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
508 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
509 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
510 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
511 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
512 lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, &
513 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
514 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
515 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
516 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, &
517 eeq, rhs, tb_tblite)
518 TYPE(qs_environment_type), INTENT(IN) :: qs_env
519 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
520 POINTER :: atomic_kind_set
521 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
522 POINTER :: qs_kind_set
523 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
524 LOGICAL, OPTIONAL :: use_ref_cell
525 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
526 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
527 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
528 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
529 OPTIONAL, POINTER :: sab_orb, sab_all
530 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
531 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
532 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
533 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym
534 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
535 POINTER :: particle_set
536 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
537 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
538 POINTER :: force
539 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
540 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
541 matrix_ks_im, matrix_vxc
542 LOGICAL, OPTIONAL :: run_rtp
543 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
544 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
545 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
546 matrix_s_ri_aux_kp
547 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
548 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
549 matrix_p_mp2, matrix_p_mp2_admm
550 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
551 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
552 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
553 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
554 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
555 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
556 TYPE(section_vals_type), OPTIONAL, POINTER :: input
557 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
558 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
559 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
560 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
561 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
562 POINTER :: kinetic
563 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
564 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
565 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
566 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
567 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
568 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
569 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
570 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
571 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
572 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
573 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
574 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
575 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
576 POINTER :: molecule_kind_set
577 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
578 POINTER :: molecule_set
579 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
580 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
581 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
582 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
583 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
584 POINTER :: rho_atom_set
585 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
586 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
587 POINTER :: rho0_atom_set
588 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
589 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
590 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
591 POINTER :: ecoul_1c
592 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
593 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
594 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
595 requires_mo_derivs
596 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
597 POINTER :: mo_derivs
598 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
599 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
600 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
601 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
602 INTEGER, OPTIONAL :: neighbor_list_id
603 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
604 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
605 TYPE(virial_type), OPTIONAL, POINTER :: virial
606 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
607 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
608 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
609 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
610 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
611 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
612 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
613 OPTIONAL, POINTER :: dftb_potential
614 TYPE(cp_result_type), OPTIONAL, POINTER :: results
615 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
616 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
617 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
618 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
619 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
620 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
621 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
622 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
623 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
624 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
625 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
626 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
627 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
628 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
629 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
630 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
631 TYPE(post_scf_bandstructure_type), OPTIONAL, &
632 POINTER :: bs_env
633 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
634 TYPE(wannier_centres_type), DIMENSION(:), &
635 OPTIONAL, POINTER :: wanniercentres
636 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
637 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
638 LOGICAL, OPTIONAL :: do_transport
639 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
640 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
641 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
642 potential_changed, forces_up_to_date
643 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
644 POINTER :: mscfg_env
645 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
646 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
647 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
648 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
649 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
650 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
651 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
652
653 TYPE(rho0_mpole_type), POINTER :: rho0_m
654
655 NULLIFY (rho0_m)
656 cpassert(ASSOCIATED(qs_env%ks_env))
657
658 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
659 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
660 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
661 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
662 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
663 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
664 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
665 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
666 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
667 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
668 IF (PRESENT(mos)) mos => qs_env%mos
669 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
670 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
671 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
672 IF (PRESENT(mpools)) mpools => qs_env%mpools
673 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
674 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
675 ! ZMP pointing vectors
676 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
677 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
678 IF (PRESENT(mask)) mask => qs_env%mask
679 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
680 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
681 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
682 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
683 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
684 IF (PRESENT(oce)) oce => qs_env%oce
685 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
686 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
687 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
688 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
689 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
690 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
691 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
692 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
693 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
694 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
695 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
696 IF (PRESENT(harris_env)) harris_env => qs_env%harris_env
697 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
698 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
699 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
700 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
701 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
702 IF (PRESENT(rtp)) rtp => qs_env%rtp
703 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
704 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
705 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
706 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
707 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
708 IF (PRESENT(active_space)) active_space => qs_env%active_space
709 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
710
711 ! Embedding potential
712 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
713 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
714
715 ! Polarisability tensor
716 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
717
718 ! EEQ charges
719 IF (PRESENT(eeq)) eeq => qs_env%eeq
720
721 ! Resp charges
722 IF (PRESENT(rhs)) rhs => qs_env%rhs
723
724 IF (PRESENT(local_rho_set)) &
725 local_rho_set => qs_env%local_rho_set
726 IF (PRESENT(rho_atom_set)) &
727 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
728 IF (PRESENT(rho0_atom_set)) &
729 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
730 IF (PRESENT(rho0_mpole)) &
731 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
732 IF (PRESENT(rhoz_set)) &
733 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
734 IF (PRESENT(ecoul_1c)) &
735 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
736 IF (PRESENT(rho0_s_rs)) THEN
737 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
738 IF (ASSOCIATED(rho0_m)) THEN
739 rho0_s_rs => rho0_m%rho0_s_rs
740 END IF
741 END IF
742 IF (PRESENT(rho0_s_gs)) THEN
743 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
744 IF (ASSOCIATED(rho0_m)) THEN
745 rho0_s_gs => rho0_m%rho0_s_gs
746 END IF
747 END IF
748
749 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
750 IF (PRESENT(input)) input => qs_env%input
751 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
752 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
753 IF (PRESENT(x_data)) x_data => qs_env%x_data
754 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
755 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
756 IF (PRESENT(efield)) efield => qs_env%efield
757 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
758
759 CALL get_ks_env(qs_env%ks_env, &
760 v_hartree_rspace=v_hartree_rspace, &
761 s_mstruct_changed=s_mstruct_changed, &
762 rho_changed=rho_changed, &
763 potential_changed=potential_changed, &
764 forces_up_to_date=forces_up_to_date, &
765 matrix_h=matrix_h, &
766 matrix_h_im=matrix_h_im, &
767 matrix_ks=matrix_ks, &
768 matrix_ks_im=matrix_ks_im, &
769 matrix_vxc=matrix_vxc, &
770 kinetic=kinetic, &
771 matrix_s=matrix_s, &
772 matrix_s_ri_aux=matrix_s_ri_aux, &
773 matrix_ks_im_kp=matrix_ks_im_kp, &
774 matrix_w=matrix_w, &
775 matrix_p_mp2=matrix_p_mp2, &
776 matrix_p_mp2_admm=matrix_p_mp2_admm, &
777 matrix_h_kp=matrix_h_kp, &
778 matrix_h_im_kp=matrix_h_im_kp, &
779 matrix_ks_kp=matrix_ks_kp, &
780 matrix_vxc_kp=matrix_vxc_kp, &
781 kinetic_kp=kinetic_kp, &
782 matrix_s_kp=matrix_s_kp, &
783 matrix_w_kp=matrix_w_kp, &
784 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
785 rho=rho, &
786 rho_xc=rho_xc, &
787 rho_core=rho_core, &
788 rho_nlcc=rho_nlcc, &
789 rho_nlcc_g=rho_nlcc_g, &
790 vppl=vppl, &
791 vee=vee, &
792 neighbor_list_id=neighbor_list_id, &
793 sab_orb=sab_orb, &
794 sab_all=sab_all, &
795 sab_scp=sab_scp, &
796 sab_vdw=sab_vdw, &
797 sac_ae=sac_ae, &
798 sac_ppl=sac_ppl, &
799 sac_lri=sac_lri, &
800 sap_ppnl=sap_ppnl, &
801 sap_oce=sap_oce, &
802 sab_se=sab_se, &
803 sab_lrc=sab_lrc, &
804 sab_tbe=sab_tbe, &
805 sab_xtbe=sab_xtbe, &
806 sab_core=sab_core, &
807 sab_xb=sab_xb, &
808 sab_xtb_pp=sab_xtb_pp, &
809 sab_xtb_nonbond=sab_xtb_nonbond, &
810 sab_almo=sab_almo, &
811 sab_kp=sab_kp, &
812 sab_kp_nosym=sab_kp_nosym, &
813 task_list=task_list, &
814 task_list_soft=task_list_soft, &
815 kpoints=kpoints, &
816 do_kpoints=do_kpoints, &
817 local_molecules=local_molecules, &
818 local_particles=local_particles, &
819 atprop=atprop, &
820 virial=virial, &
821 results=results, &
822 cell=cell, &
823 cell_ref=cell_ref, &
824 use_ref_cell=use_ref_cell, &
825 energy=energy, &
826 force=force, &
827 qs_kind_set=qs_kind_set, &
828 subsys=subsys, &
829 cp_subsys=cp_subsys, &
830 atomic_kind_set=atomic_kind_set, &
831 particle_set=particle_set, &
832 molecule_kind_set=molecule_kind_set, &
833 molecule_set=molecule_set, &
834 natom=natom, &
835 nkind=nkind, &
836 dft_control=dft_control, &
837 dbcsr_dist=dbcsr_dist, &
838 distribution_2d=distribution_2d, &
839 pw_env=pw_env, &
840 para_env=para_env, &
841 blacs_env=blacs_env, &
842 nelectron_total=nelectron_total, &
843 nelectron_spin=nelectron_spin)
844
845 IF (PRESENT(tb_tblite)) tb_tblite => qs_env%tb_tblite
846
847 END SUBROUTINE get_qs_env
848
849! **************************************************************************************************
850!> \brief Initialise the QUICKSTEP environment.
851!> \param qs_env ...
852!> \param globenv ...
853!> \date 25.01.2002
854!> \author MK
855!> \version 1.0
856! **************************************************************************************************
857 SUBROUTINE init_qs_env(qs_env, globenv)
858
859 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
860 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
861
862 NULLIFY (qs_env%ls_scf_env)
863 NULLIFY (qs_env%almo_scf_env)
864 NULLIFY (qs_env%transport_env)
865 NULLIFY (qs_env%image_matrix)
866 NULLIFY (qs_env%ipiv)
867 NULLIFY (qs_env%image_coeff)
868 NULLIFY (qs_env%super_cell)
869 NULLIFY (qs_env%mos)
870 NULLIFY (qs_env%mos_last_converged)
871 NULLIFY (qs_env%mpools)
872 NULLIFY (qs_env%ewald_env)
873 NULLIFY (qs_env%ewald_pw)
874 NULLIFY (qs_env%scf_control)
875 NULLIFY (qs_env%rel_control)
876 NULLIFY (qs_env%qs_charges)
877 ! ZMP initializing arrays
878 NULLIFY (qs_env%rho_external)
879 NULLIFY (qs_env%external_vxc)
880 NULLIFY (qs_env%mask)
881 ! Embedding potential
882 NULLIFY (qs_env%embed_pot)
883 NULLIFY (qs_env%spin_embed_pot)
884
885 ! Polarisability tensor
886 NULLIFY (qs_env%polar_env)
887
888 NULLIFY (qs_env%ks_env)
889 NULLIFY (qs_env%ks_qmmm_env)
890 NULLIFY (qs_env%wf_history)
891 NULLIFY (qs_env%scf_env)
892 NULLIFY (qs_env%oce)
893 NULLIFY (qs_env%local_rho_set)
894 NULLIFY (qs_env%hartree_local)
895 NULLIFY (qs_env%input)
896 NULLIFY (qs_env%linres_control)
897 NULLIFY (qs_env%xas_env)
898 NULLIFY (qs_env%cp_ddapc_env)
899 NULLIFY (qs_env%cp_ddapc_ewald)
900 NULLIFY (qs_env%outer_scf_history)
901 NULLIFY (qs_env%gradient_history)
902 NULLIFY (qs_env%variable_history)
903 NULLIFY (qs_env%x_data)
904 NULLIFY (qs_env%et_coupling)
905 NULLIFY (qs_env%dftb_potential)
906 NULLIFY (qs_env%active_space)
907
908 NULLIFY (qs_env%se_taper)
909 NULLIFY (qs_env%se_store_int_env)
910 NULLIFY (qs_env%se_nddo_mpole)
911 NULLIFY (qs_env%se_nonbond_env)
912 NULLIFY (qs_env%admm_env)
913 NULLIFY (qs_env%efield)
914 NULLIFY (qs_env%lri_env)
915 NULLIFY (qs_env%harris_env)
916 NULLIFY (qs_env%ec_env)
917 NULLIFY (qs_env%exstate_env)
918 NULLIFY (qs_env%lri_density)
919 NULLIFY (qs_env%gcp_env)
920 NULLIFY (qs_env%rtp)
921 NULLIFY (qs_env%mp2_env)
922 NULLIFY (qs_env%bs_env)
923 NULLIFY (qs_env%kg_env)
924 NULLIFY (qs_env%WannierCentres)
925
926 qs_env%outer_scf_ihistory = 0
927 qs_env%broyden_adaptive_sigma = -1.0_dp
928
929 CALL local_rho_set_create(qs_env%local_rho_set)
930 CALL hartree_local_create(qs_env%hartree_local)
931 qs_env%run_rtp = .false.
932 qs_env%linres_run = .false.
933 qs_env%single_point_run = .false.
934 qs_env%qmmm = .false.
935 qs_env%qmmm_periodic = .false.
936 qs_env%requires_mo_derivs = .false.
937 qs_env%requires_matrix_vxc = .false.
938 qs_env%has_unit_metric = .false.
939 qs_env%calc_image_preconditioner = .true.
940 qs_env%do_transport = .false.
941 qs_env%given_embed_pot = .false.
942 IF (PRESENT(globenv)) THEN
943 qs_env%target_time = globenv%cp2k_target_time
944 qs_env%start_time = globenv%cp2k_start_time
945 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
946 globenv%run_type_id == energy_force_run)
947 ELSE
948 qs_env%target_time = 0.0_dp
949 qs_env%start_time = 0.0_dp
950 END IF
951
952 qs_env%sim_time = 0._dp
953 qs_env%sim_step = 0
954
955 qs_env%total_zeff_corr = 0.0_dp
956 qs_env%surface_dipole_moment = 0.0_dp
957 qs_env%surface_dipole_switch_off = .false.
958
959 ! Zero all variables containing results
960 NULLIFY (qs_env%mo_derivs)
961 NULLIFY (qs_env%mo_loc_history)
962
963 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
964
965 NULLIFY (qs_env%tb_tblite)
966
967 END SUBROUTINE init_qs_env
968
969! **************************************************************************************************
970!> \brief Set the QUICKSTEP environment.
971!> \param qs_env ...
972!> \param super_cell ...
973!> \param mos ...
974!> \param qmmm ...
975!> \param qmmm_periodic ...
976!> \param ewald_env ...
977!> \param ewald_pw ...
978!> \param mpools ...
979!> \param rho_external ...
980!> \param external_vxc ...
981!> \param mask ...
982!> \param scf_control ...
983!> \param rel_control ...
984!> \param qs_charges ...
985!> \param ks_env ...
986!> \param ks_qmmm_env ...
987!> \param wf_history ...
988!> \param scf_env ...
989!> \param active_space ...
990!> \param input ...
991!> \param oce ...
992!> \param rho_atom_set ...
993!> \param rho0_atom_set ...
994!> \param rho0_mpole ...
995!> \param run_rtp ...
996!> \param rtp ...
997!> \param rhoz_set ...
998!> \param rhoz_tot ...
999!> \param ecoul_1c ...
1000!> \param has_unit_metric ...
1001!> \param requires_mo_derivs ...
1002!> \param mo_derivs ...
1003!> \param mo_loc_history ...
1004!> \param efield ...
1005!> \param linres_control ...
1006!> \param xas_env ...
1007!> \param cp_ddapc_env ...
1008!> \param cp_ddapc_ewald ...
1009!> \param outer_scf_history ...
1010!> \param outer_scf_ihistory ...
1011!> \param x_data ...
1012!> \param et_coupling ...
1013!> \param dftb_potential ...
1014!> \param se_taper ...
1015!> \param se_store_int_env ...
1016!> \param se_nddo_mpole ...
1017!> \param se_nonbond_env ...
1018!> \param admm_env ...
1019!> \param ls_scf_env ...
1020!> \param do_transport ...
1021!> \param transport_env ...
1022!> \param lri_env ...
1023!> \param lri_density ...
1024!> \param exstate_env ...
1025!> \param ec_env ...
1026!> \param dispersion_env ...
1027!> \param harris_env ...
1028!> \param gcp_env ...
1029!> \param mp2_env ...
1030!> \param bs_env ...
1031!> \param kg_env ...
1032!> \param force ...
1033!> \param kpoints ...
1034!> \param WannierCentres ...
1035!> \param almo_scf_env ...
1036!> \param gradient_history ...
1037!> \param variable_history ...
1038!> \param embed_pot ...
1039!> \param spin_embed_pot ...
1040!> \param polar_env ...
1041!> \param mos_last_converged ... [SGh]
1042!> \param eeq ...
1043!> \param rhs ...
1044!> \param tb_tblite ...
1045!> \date 23.01.2002
1046!> \author MK
1047!> \version 1.0
1048! **************************************************************************************************
1049 SUBROUTINE set_qs_env(qs_env, super_cell, &
1050 mos, qmmm, qmmm_periodic, &
1051 ewald_env, ewald_pw, mpools, &
1052 rho_external, external_vxc, mask, &
1053 scf_control, rel_control, qs_charges, ks_env, &
1054 ks_qmmm_env, wf_history, scf_env, active_space, &
1055 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1056 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1057 mo_loc_history, efield, &
1058 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1059 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1060 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1061 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1062 harris_env, gcp_env, mp2_env, bs_env, kg_env, force, &
1063 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1064 spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
1065
1066 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1067 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1068 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1069 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
1070 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1071 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1072 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1073 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1074 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1075 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1076 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1077 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1078 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1079 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1080 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1081 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1082 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1083 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1084 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1085 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1086 POINTER :: rho_atom_set
1087 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1088 POINTER :: rho0_atom_set
1089 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1090 LOGICAL, OPTIONAL :: run_rtp
1091 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1092 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1093 REAL(dp), OPTIONAL :: rhoz_tot
1094 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1095 POINTER :: ecoul_1c
1096 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1097 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1098 POINTER :: mo_derivs
1099 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1100 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1101 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1102 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1103 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1104 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1105 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1106 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1107 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1108 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1109 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1110 OPTIONAL, POINTER :: dftb_potential
1111 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1112 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1113 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1114 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1115 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1116 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1117 LOGICAL, OPTIONAL :: do_transport
1118 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1119 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1120 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1121 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1122 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1123 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1124 TYPE(harris_type), OPTIONAL, POINTER :: harris_env
1125 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1126 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1127 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1128 POINTER :: bs_env
1129 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1130 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1131 POINTER :: force
1132 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1133 TYPE(wannier_centres_type), DIMENSION(:), &
1134 OPTIONAL, POINTER :: wanniercentres
1135 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1136 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1137 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1138 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1139 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1140 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eeq, rhs
1141 TYPE(tblite_type), OPTIONAL, POINTER :: tb_tblite
1142
1143 TYPE(qs_subsys_type), POINTER :: subsys
1144
1145 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1146 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1147 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1148 IF (PRESENT(super_cell)) THEN
1149 CALL cell_retain(super_cell)
1150 CALL cell_release(qs_env%super_cell)
1151 qs_env%super_cell => super_cell
1152 END IF
1153 !
1154 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1155 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1156 IF (PRESENT(mos)) qs_env%mos => mos
1157 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1158 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1159 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1160 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1161 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1162 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1163 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1164 IF (PRESENT(oce)) qs_env%oce => oce
1165 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1166 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1167 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1168 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1169 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1170 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1171 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1172 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1173 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1174 IF (PRESENT(rtp)) qs_env%rtp => rtp
1175 IF (PRESENT(efield)) qs_env%efield => efield
1176 IF (PRESENT(active_space)) qs_env%active_space => active_space
1177
1178 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1179 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1180 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1181 CALL ewald_env_release(qs_env%ewald_env)
1182 DEALLOCATE (qs_env%ewald_env)
1183 END IF
1184 END IF
1185 qs_env%ewald_env => ewald_env
1186 END IF
1187 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1188 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1189 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1190 CALL ewald_pw_release(qs_env%ewald_pw)
1191 DEALLOCATE (qs_env%ewald_pw)
1192 END IF
1193 END IF
1194 qs_env%ewald_pw => ewald_pw
1195 END IF
1196 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1197 IF (ASSOCIATED(qs_env%scf_control)) THEN
1198 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1199 CALL scf_c_release(qs_env%scf_control)
1200 DEALLOCATE (qs_env%scf_control)
1201 END IF
1202 END IF
1203 qs_env%scf_control => scf_control
1204 END IF
1205 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1206 IF (ASSOCIATED(qs_env%rel_control)) THEN
1207 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1208 CALL rel_c_release(qs_env%rel_control)
1209 DEALLOCATE (qs_env%rel_control)
1210 END IF
1211 END IF
1212 qs_env%rel_control => rel_control
1213 END IF
1214 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1215 IF (ASSOCIATED(qs_env%linres_control)) THEN
1216 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1217 CALL linres_control_release(qs_env%linres_control)
1218 DEALLOCATE (qs_env%linres_control)
1219 END IF
1220 END IF
1221 qs_env%linres_control => linres_control
1222 END IF
1223 ! ZMP associating variables
1224 IF (PRESENT(rho_external)) THEN
1225 IF (ASSOCIATED(qs_env%rho_external)) THEN
1226 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1227 CALL qs_rho_release(qs_env%rho_external)
1228 DEALLOCATE (qs_env%rho_external)
1229 END IF
1230 END IF
1231 qs_env%rho_external => rho_external
1232 END IF
1233 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1234 IF (PRESENT(mask)) qs_env%mask => mask
1235 ! Embedding potential
1236 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1237 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1238
1239 ! Polarisability tensor
1240 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1241
1242 IF (PRESENT(qs_charges)) THEN
1243 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1244 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1245 CALL qs_charges_release(qs_env%qs_charges)
1246 DEALLOCATE (qs_env%qs_charges)
1247 END IF
1248 END IF
1249 qs_env%qs_charges => qs_charges
1250 END IF
1251 IF (PRESENT(ks_qmmm_env)) THEN
1252 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1253 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1254 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1255 DEALLOCATE (qs_env%ks_qmmm_env)
1256 END IF
1257 END IF
1258 qs_env%ks_qmmm_env => ks_qmmm_env
1259 END IF
1260 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1261 IF (ASSOCIATED(qs_env%ks_env)) THEN
1262 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1263 CALL qs_ks_release(qs_env%ks_env)
1264 DEALLOCATE (qs_env%ks_env)
1265 END IF
1266 END IF
1267 qs_env%ks_env => ks_env
1268 END IF
1269 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1270 CALL wfi_retain(wf_history)
1271 CALL wfi_release(qs_env%wf_history)
1272 qs_env%wf_history => wf_history
1273 END IF
1274 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1275 IF (ASSOCIATED(qs_env%scf_env)) THEN
1276 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1277 CALL scf_env_release(qs_env%scf_env)
1278 DEALLOCATE (qs_env%scf_env)
1279 END IF
1280 END IF
1281 qs_env%scf_env => scf_env
1282 END IF
1283 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1284 IF (ASSOCIATED(qs_env%xas_env)) THEN
1285 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1286 CALL xas_env_release(qs_env%xas_env)
1287 DEALLOCATE (qs_env%xas_env)
1288 END IF
1289 END IF
1290 qs_env%xas_env => xas_env
1291 END IF
1292 IF (PRESENT(mpools)) THEN
1293 CALL mpools_retain(mpools)
1294 CALL mpools_release(qs_env%mpools)
1295 qs_env%mpools => mpools
1296 END IF
1297 IF (PRESENT(rho_atom_set)) THEN
1298 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1299 END IF
1300 IF (PRESENT(rho0_atom_set)) THEN
1301 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1302 END IF
1303 IF (PRESENT(rho0_mpole)) THEN
1304 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1305 END IF
1306 IF (PRESENT(rhoz_set)) THEN
1307 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1308 END IF
1309 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1310 IF (PRESENT(ecoul_1c)) THEN
1311 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1312 END IF
1313 IF (PRESENT(input)) THEN
1314 CALL section_vals_retain(input)
1315 CALL section_vals_release(qs_env%input)
1316 qs_env%input => input
1317 END IF
1318 IF (PRESENT(cp_ddapc_env)) THEN
1319 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1320 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1321 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1322 DEALLOCATE (qs_env%cp_ddapc_env)
1323 END IF
1324 END IF
1325 qs_env%cp_ddapc_env => cp_ddapc_env
1326 END IF
1327 IF (PRESENT(cp_ddapc_ewald)) THEN
1328 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1329 END IF
1330 IF (PRESENT(x_data)) qs_env%x_data => x_data
1331 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1332 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1333 IF (PRESENT(se_taper)) THEN
1334 CALL se_taper_release(qs_env%se_taper)
1335 qs_env%se_taper => se_taper
1336 END IF
1337 IF (PRESENT(se_store_int_env)) THEN
1338 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1339 qs_env%se_store_int_env => se_store_int_env
1340 END IF
1341 IF (PRESENT(se_nddo_mpole)) THEN
1342 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1343 qs_env%se_nddo_mpole => se_nddo_mpole
1344 END IF
1345 IF (PRESENT(se_nonbond_env)) THEN
1346 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1347 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1348 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1349 DEALLOCATE (qs_env%se_nonbond_env)
1350 END IF
1351 END IF
1352 qs_env%se_nonbond_env => se_nonbond_env
1353 END IF
1354 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1355 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1356 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1357 IF (PRESENT(harris_env)) qs_env%harris_env => harris_env
1358 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1359 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1360 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1361 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1362 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1363 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1364
1365 ! EEQ charges
1366 IF (PRESENT(eeq)) qs_env%eeq => eeq
1367
1368 ! Resp charges
1369 IF (PRESENT(rhs)) qs_env%rhs => rhs
1370
1371 IF (PRESENT(force)) THEN
1372 CALL get_qs_env(qs_env, subsys=subsys)
1373 CALL qs_subsys_set(subsys, force=force)
1374 END IF
1375
1376 IF (PRESENT(tb_tblite)) qs_env%tb_tblite => tb_tblite
1377
1378 END SUBROUTINE set_qs_env
1379
1380! **************************************************************************************************
1381!> \brief allocates and intitializes a qs_env
1382!> \param qs_env the object to create
1383!> \param globenv ...
1384!> \par History
1385!> 12.2002 created [fawzi]
1386!> \author Fawzi Mohamed
1387! **************************************************************************************************
1388 SUBROUTINE qs_env_create(qs_env, globenv)
1389 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1390 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1391
1392 CALL init_qs_env(qs_env, globenv=globenv)
1393 END SUBROUTINE qs_env_create
1394
1395! **************************************************************************************************
1396!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1397!> \param qs_env the object to release
1398!> \par History
1399!> 12.2002 created [fawzi]
1400!> 06.2018 polar_env added (MK)
1401!> \author Fawzi Mohamed
1402! **************************************************************************************************
1403 SUBROUTINE qs_env_release(qs_env)
1404 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1405
1406 INTEGER :: i
1407
1408 CALL cell_release(qs_env%super_cell)
1409 IF (ASSOCIATED(qs_env%mos)) THEN
1410 DO i = 1, SIZE(qs_env%mos)
1411 CALL deallocate_mo_set(qs_env%mos(i))
1412 END DO
1413 DEALLOCATE (qs_env%mos)
1414 END IF
1415 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1416 DO i = 1, SIZE(qs_env%mos_last_converged)
1417 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1418 END DO
1419 DEALLOCATE (qs_env%mos_last_converged)
1420 END IF
1421
1422 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1423 DO i = 1, SIZE(qs_env%mo_derivs)
1424 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1425 END DO
1426 DEALLOCATE (qs_env%mo_derivs)
1427 END IF
1428
1429 CALL cp_fm_release(qs_env%mo_loc_history)
1430
1431 IF (ASSOCIATED(qs_env%rtp)) THEN
1432 CALL rt_prop_release(qs_env%rtp)
1433 DEALLOCATE (qs_env%rtp)
1434 END IF
1435 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1436 DEALLOCATE (qs_env%outer_scf_history)
1437 qs_env%outer_scf_ihistory = 0
1438 END IF
1439 IF (ASSOCIATED(qs_env%gradient_history)) &
1440 DEALLOCATE (qs_env%gradient_history)
1441 IF (ASSOCIATED(qs_env%variable_history)) &
1442 DEALLOCATE (qs_env%variable_history)
1443 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1444 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1445 CALL local_rho_set_release(qs_env%local_rho_set)
1446 END IF
1447 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1448 CALL hartree_local_release(qs_env%hartree_local)
1449 END IF
1450 IF (ASSOCIATED(qs_env%scf_control)) THEN
1451 CALL scf_c_release(qs_env%scf_control)
1452 DEALLOCATE (qs_env%scf_control)
1453 END IF
1454 IF (ASSOCIATED(qs_env%rel_control)) THEN
1455 CALL rel_c_release(qs_env%rel_control)
1456 DEALLOCATE (qs_env%rel_control)
1457 END IF
1458
1459 IF (ASSOCIATED(qs_env%linres_control)) THEN
1460 CALL linres_control_release(qs_env%linres_control)
1461 DEALLOCATE (qs_env%linres_control)
1462 END IF
1463
1464 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1465 CALL almo_scf_env_release(qs_env%almo_scf_env)
1466 END IF
1467
1468 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1469 CALL ls_scf_release(qs_env%ls_scf_env)
1470 END IF
1471 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1472 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1473 DEALLOCATE (qs_env%molecular_scf_guess_env)
1474 END IF
1475
1476 IF (ASSOCIATED(qs_env%transport_env)) THEN
1477 CALL transport_env_release(qs_env%transport_env)
1478 END IF
1479
1480 !Only if do_xas_calculation
1481 IF (ASSOCIATED(qs_env%xas_env)) THEN
1482 CALL xas_env_release(qs_env%xas_env)
1483 DEALLOCATE (qs_env%xas_env)
1484 END IF
1485 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1486 CALL ewald_env_release(qs_env%ewald_env)
1487 DEALLOCATE (qs_env%ewald_env)
1488 END IF
1489 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1490 CALL ewald_pw_release(qs_env%ewald_pw)
1491 DEALLOCATE (qs_env%ewald_pw)
1492 END IF
1493 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1494 DEALLOCATE (qs_env%image_matrix)
1495 END IF
1496 IF (ASSOCIATED(qs_env%ipiv)) THEN
1497 DEALLOCATE (qs_env%ipiv)
1498 END IF
1499 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1500 DEALLOCATE (qs_env%image_coeff)
1501 END IF
1502 ! ZMP
1503 IF (ASSOCIATED(qs_env%rho_external)) THEN
1504 CALL qs_rho_release(qs_env%rho_external)
1505 DEALLOCATE (qs_env%rho_external)
1506 END IF
1507 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1508 CALL qs_env%external_vxc%release()
1509 DEALLOCATE (qs_env%external_vxc)
1510 END IF
1511 IF (ASSOCIATED(qs_env%mask)) THEN
1512 CALL qs_env%mask%release()
1513 DEALLOCATE (qs_env%mask)
1514 END IF
1515 IF (ASSOCIATED(qs_env%active_space)) THEN
1516 CALL release_active_space_type(qs_env%active_space)
1517 END IF
1518 ! Embedding potentials if provided as input
1519 IF (qs_env%given_embed_pot) THEN
1520 CALL qs_env%embed_pot%release()
1521 DEALLOCATE (qs_env%embed_pot)
1522 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1523 CALL qs_env%spin_embed_pot%release()
1524 DEALLOCATE (qs_env%spin_embed_pot)
1525 END IF
1526 END IF
1527
1528 ! Polarisability tensor
1529 CALL polar_env_release(qs_env%polar_env)
1530
1531 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1532 CALL qs_charges_release(qs_env%qs_charges)
1533 DEALLOCATE (qs_env%qs_charges)
1534 END IF
1535 IF (ASSOCIATED(qs_env%ks_env)) THEN
1536 CALL qs_ks_release(qs_env%ks_env)
1537 DEALLOCATE (qs_env%ks_env)
1538 END IF
1539 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1540 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1541 DEALLOCATE (qs_env%ks_qmmm_env)
1542 END IF
1543 CALL wfi_release(qs_env%wf_history)
1544 IF (ASSOCIATED(qs_env%scf_env)) THEN
1545 CALL scf_env_release(qs_env%scf_env)
1546 DEALLOCATE (qs_env%scf_env)
1547 END IF
1548 CALL mpools_release(qs_env%mpools)
1549 CALL section_vals_release(qs_env%input)
1550 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1551 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1552 DEALLOCATE (qs_env%cp_ddapc_env)
1553 END IF
1554 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1555 CALL efield_berry_release(qs_env%efield)
1556 IF (ASSOCIATED(qs_env%x_data)) THEN
1557 CALL hfx_release(qs_env%x_data)
1558 END IF
1559 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1560 CALL et_coupling_release(qs_env%et_coupling)
1561 END IF
1562 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1563 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1564 END IF
1565 IF (ASSOCIATED(qs_env%se_taper)) THEN
1566 CALL se_taper_release(qs_env%se_taper)
1567 END IF
1568 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1569 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1570 END IF
1571 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1572 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1573 END IF
1574 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1575 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1576 DEALLOCATE (qs_env%se_nonbond_env)
1577 END IF
1578 IF (ASSOCIATED(qs_env%admm_env)) THEN
1579 CALL admm_env_release(qs_env%admm_env)
1580 END IF
1581 IF (ASSOCIATED(qs_env%lri_env)) THEN
1582 CALL lri_env_release(qs_env%lri_env)
1583 DEALLOCATE (qs_env%lri_env)
1584 END IF
1585 IF (ASSOCIATED(qs_env%lri_density)) THEN
1586 CALL lri_density_release(qs_env%lri_density)
1587 DEALLOCATE (qs_env%lri_density)
1588 END IF
1589 IF (ASSOCIATED(qs_env%harris_env)) THEN
1590 CALL harris_env_release(qs_env%harris_env)
1591 END IF
1592 IF (ASSOCIATED(qs_env%ec_env)) THEN
1593 CALL ec_env_release(qs_env%ec_env)
1594 END IF
1595 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1596 CALL exstate_release(qs_env%exstate_env)
1597 END IF
1598 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1599 CALL mp2_env_release(qs_env%mp2_env)
1600 DEALLOCATE (qs_env%mp2_env)
1601 NULLIFY (qs_env%mp2_env)
1602 END IF
1603 IF (ASSOCIATED(qs_env%bs_env)) THEN
1604 CALL bs_env_release(qs_env%bs_env)
1605 END IF
1606 IF (ASSOCIATED(qs_env%kg_env)) THEN
1607 CALL kg_env_release(qs_env%kg_env)
1608 END IF
1609
1610 ! dispersion
1611 CALL qs_dispersion_release(qs_env%dispersion_env)
1612 ! gCP
1613 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1614 CALL qs_gcp_release(qs_env%gcp_env)
1615 END IF
1616
1617 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1618 DO i = 1, SIZE(qs_env%WannierCentres)
1619 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1620 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1621 END DO
1622 DEALLOCATE (qs_env%WannierCentres)
1623 END IF
1624 ! EEQ charges
1625 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1626 ! Resp charges
1627 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1628
1629 ! tblite
1630 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1631 CALL deallocate_tblite_type(qs_env%tb_tblite)
1632 END IF
1633
1634 END SUBROUTINE qs_env_release
1635
1636! **************************************************************************************************
1637!> \brief releases part of the given qs_env in order to save memory
1638!> \param qs_env the object to release
1639!> \par History
1640!> 04.2022 created [JGH]
1641! **************************************************************************************************
1642 SUBROUTINE qs_env_part_release(qs_env)
1643 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1644
1645 INTEGER :: i
1646
1647 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1648 DO i = 1, SIZE(qs_env%mos_last_converged)
1649 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1650 END DO
1651 DEALLOCATE (qs_env%mos_last_converged)
1652 END IF
1653
1654 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1655 DO i = 1, SIZE(qs_env%mo_derivs)
1656 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1657 END DO
1658 DEALLOCATE (qs_env%mo_derivs)
1659 END IF
1660
1661 CALL cp_fm_release(qs_env%mo_loc_history)
1662
1663 IF (ASSOCIATED(qs_env%rtp)) THEN
1664 CALL rt_prop_release(qs_env%rtp)
1665 DEALLOCATE (qs_env%rtp)
1666 END IF
1667 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1668 DEALLOCATE (qs_env%outer_scf_history)
1669 qs_env%outer_scf_ihistory = 0
1670 END IF
1671 IF (ASSOCIATED(qs_env%gradient_history)) &
1672 DEALLOCATE (qs_env%gradient_history)
1673 IF (ASSOCIATED(qs_env%variable_history)) &
1674 DEALLOCATE (qs_env%variable_history)
1675 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1676 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1677 CALL local_rho_set_release(qs_env%local_rho_set)
1678 END IF
1679 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1680 CALL hartree_local_release(qs_env%hartree_local)
1681 END IF
1682 IF (ASSOCIATED(qs_env%scf_control)) THEN
1683 CALL scf_c_release(qs_env%scf_control)
1684 DEALLOCATE (qs_env%scf_control)
1685 END IF
1686 IF (ASSOCIATED(qs_env%rel_control)) THEN
1687 CALL rel_c_release(qs_env%rel_control)
1688 DEALLOCATE (qs_env%rel_control)
1689 END IF
1690
1691 IF (ASSOCIATED(qs_env%linres_control)) THEN
1692 CALL linres_control_release(qs_env%linres_control)
1693 DEALLOCATE (qs_env%linres_control)
1694 END IF
1695
1696 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1697 CALL almo_scf_env_release(qs_env%almo_scf_env)
1698 END IF
1699
1700 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1701 CALL ls_scf_release(qs_env%ls_scf_env)
1702 END IF
1703 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1704 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1705 DEALLOCATE (qs_env%molecular_scf_guess_env)
1706 END IF
1707
1708 IF (ASSOCIATED(qs_env%transport_env)) THEN
1709 CALL transport_env_release(qs_env%transport_env)
1710 END IF
1711
1712 !Only if do_xas_calculation
1713 IF (ASSOCIATED(qs_env%xas_env)) THEN
1714 CALL xas_env_release(qs_env%xas_env)
1715 DEALLOCATE (qs_env%xas_env)
1716 END IF
1717 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1718 CALL ewald_env_release(qs_env%ewald_env)
1719 DEALLOCATE (qs_env%ewald_env)
1720 END IF
1721 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1722 CALL ewald_pw_release(qs_env%ewald_pw)
1723 DEALLOCATE (qs_env%ewald_pw)
1724 END IF
1725 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1726 DEALLOCATE (qs_env%image_matrix)
1727 END IF
1728 IF (ASSOCIATED(qs_env%ipiv)) THEN
1729 DEALLOCATE (qs_env%ipiv)
1730 END IF
1731 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1732 DEALLOCATE (qs_env%image_coeff)
1733 END IF
1734 ! ZMP
1735 IF (ASSOCIATED(qs_env%rho_external)) THEN
1736 CALL qs_rho_release(qs_env%rho_external)
1737 DEALLOCATE (qs_env%rho_external)
1738 END IF
1739 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1740 CALL qs_env%external_vxc%release()
1741 DEALLOCATE (qs_env%external_vxc)
1742 END IF
1743 IF (ASSOCIATED(qs_env%mask)) THEN
1744 CALL qs_env%mask%release()
1745 DEALLOCATE (qs_env%mask)
1746 END IF
1747 IF (ASSOCIATED(qs_env%active_space)) THEN
1748 CALL release_active_space_type(qs_env%active_space)
1749 END IF
1750 ! Embedding potentials if provided as input
1751 IF (qs_env%given_embed_pot) THEN
1752 CALL qs_env%embed_pot%release()
1753 DEALLOCATE (qs_env%embed_pot)
1754 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1755 CALL qs_env%spin_embed_pot%release()
1756 DEALLOCATE (qs_env%spin_embed_pot)
1757 END IF
1758 END IF
1759
1760 ! Polarisability tensor
1761 CALL polar_env_release(qs_env%polar_env)
1762
1763 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1764 CALL qs_charges_release(qs_env%qs_charges)
1765 DEALLOCATE (qs_env%qs_charges)
1766 END IF
1767 CALL qs_ks_part_release(qs_env%ks_env)
1768 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1769 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1770 DEALLOCATE (qs_env%ks_qmmm_env)
1771 END IF
1772 CALL wfi_release(qs_env%wf_history)
1773 IF (ASSOCIATED(qs_env%scf_env)) THEN
1774 CALL scf_env_release(qs_env%scf_env)
1775 DEALLOCATE (qs_env%scf_env)
1776 END IF
1777 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1778 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1779 DEALLOCATE (qs_env%cp_ddapc_env)
1780 END IF
1781 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1782 CALL efield_berry_release(qs_env%efield)
1783 IF (ASSOCIATED(qs_env%x_data)) THEN
1784 CALL hfx_release(qs_env%x_data)
1785 END IF
1786 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1787 CALL et_coupling_release(qs_env%et_coupling)
1788 END IF
1789 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1790 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1791 END IF
1792 IF (ASSOCIATED(qs_env%se_taper)) THEN
1793 CALL se_taper_release(qs_env%se_taper)
1794 END IF
1795 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1796 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1797 END IF
1798 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1799 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1800 END IF
1801 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1802 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1803 DEALLOCATE (qs_env%se_nonbond_env)
1804 END IF
1805 IF (ASSOCIATED(qs_env%admm_env)) THEN
1806 CALL admm_env_release(qs_env%admm_env)
1807 END IF
1808 IF (ASSOCIATED(qs_env%lri_env)) THEN
1809 CALL lri_env_release(qs_env%lri_env)
1810 DEALLOCATE (qs_env%lri_env)
1811 END IF
1812 IF (ASSOCIATED(qs_env%lri_density)) THEN
1813 CALL lri_density_release(qs_env%lri_density)
1814 DEALLOCATE (qs_env%lri_density)
1815 END IF
1816 IF (ASSOCIATED(qs_env%harris_env)) THEN
1817 CALL harris_env_release(qs_env%harris_env)
1818 END IF
1819 IF (ASSOCIATED(qs_env%ec_env)) THEN
1820 CALL ec_env_release(qs_env%ec_env)
1821 END IF
1822 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1823 CALL exstate_release(qs_env%exstate_env)
1824 END IF
1825 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1826 CALL mp2_env_release(qs_env%mp2_env)
1827 DEALLOCATE (qs_env%mp2_env)
1828 NULLIFY (qs_env%mp2_env)
1829 END IF
1830 IF (ASSOCIATED(qs_env%kg_env)) THEN
1831 CALL kg_env_release(qs_env%kg_env)
1832 END IF
1833
1834 ! dispersion
1835 CALL qs_dispersion_release(qs_env%dispersion_env)
1836 ! gCP
1837 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1838 CALL qs_gcp_release(qs_env%gcp_env)
1839 END IF
1840
1841 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1842 DO i = 1, SIZE(qs_env%WannierCentres)
1843 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1844 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1845 END DO
1846 DEALLOCATE (qs_env%WannierCentres)
1847 END IF
1848 ! EEQ charges
1849 IF (ASSOCIATED(qs_env%eeq)) DEALLOCATE (qs_env%eeq)
1850 ! Resp charges
1851 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1852
1853 ! tblite
1854 IF (ASSOCIATED(qs_env%tb_tblite)) THEN
1855 CALL deallocate_tblite_type(qs_env%tb_tblite)
1856 END IF
1857
1858 END SUBROUTINE qs_env_part_release
1859
1860END 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:1905
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:157
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:142
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:1404
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, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1065
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, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:518
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:1643
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:1389
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:92
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:586
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:509
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:78
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:33
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