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