(git:374b731)
Loading...
Searching...
No Matches
qs_environment_types.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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_ddapc_types, ONLY: cp_ddapc_ewald_release,&
27 cp_ddapc_ewald_type,&
28 cp_ddapc_release,&
29 cp_ddapc_type
30 USE cp_fm_types, ONLY: cp_fm_release,&
31 cp_fm_type
32 USE cp_result_types, ONLY: cp_result_type
33 USE cp_subsys_types, ONLY: cp_subsys_type
34 USE dbcsr_api, ONLY: dbcsr_distribution_type,&
35 dbcsr_p_type,&
36 dbcsr_release_p
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_kind_types, ONLY: qs_kind_type
102 USE qs_ks_qmmm_types, ONLY: qs_ks_qmmm_env_type,&
103 qs_ks_qmmm_release
104 USE qs_ks_types, ONLY: get_ks_env,&
105 qs_ks_env_type,&
106 qs_ks_part_release,&
107 qs_ks_release,&
108 set_ks_env
109 USE qs_linres_types, ONLY: linres_control_release,&
110 linres_control_type,&
111 polar_env_release,&
112 polar_env_type
113 USE qs_local_rho_types, ONLY: get_local_rho,&
114 local_rho_set_create,&
115 local_rho_set_release,&
116 local_rho_type,&
117 rhoz_type,&
118 set_local_rho
119 USE qs_matrix_pools, ONLY: mpools_release,&
120 mpools_retain,&
121 qs_matrix_pools_type
122 USE qs_mo_types, ONLY: deallocate_mo_set,&
123 mo_set_type
124 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
125 USE qs_oce_types, ONLY: deallocate_oce_set,&
126 oce_matrix_type
127 USE qs_period_efield_types, ONLY: efield_berry_release,&
128 efield_berry_type
129 USE qs_rho0_types, ONLY: rho0_atom_type,&
130 rho0_mpole_type
131 USE qs_rho_atom_types, ONLY: rho_atom_type
132 USE qs_rho_types, ONLY: qs_rho_p_type,&
133 qs_rho_release,&
134 qs_rho_type
135 USE qs_scf_types, ONLY: qs_scf_env_type,&
136 scf_env_release
137 USE qs_subsys_types, ONLY: qs_subsys_set,&
138 qs_subsys_type
139 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
140 wfi_release,&
141 wfi_retain
142 USE rel_control_types, ONLY: rel_c_release,&
143 rel_control_type
144 USE rt_propagation_types, ONLY: rt_prop_release,&
145 rt_prop_type
146 USE scf_control_types, ONLY: scf_c_release,&
147 scf_control_type
148 USE semi_empirical_mpole_types, ONLY: nddo_mpole_release,&
149 nddo_mpole_type
150 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_release,&
151 semi_empirical_si_type
152 USE semi_empirical_types, ONLY: se_taper_release,&
153 se_taper_type
154 USE task_list_types, ONLY: task_list_type
155 USE transport_env_types, ONLY: transport_env_release,&
156 transport_env_type
157 USE virial_types, ONLY: virial_type
158 USE wannier_states_types, ONLY: wannier_centres_type
159 USE xas_env_types, ONLY: xas_env_release,&
160 xas_environment_type
161#include "./base/base_uses.f90"
162
163 IMPLICIT NONE
164
165 PRIVATE
166
167 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_types'
168
169! *** Public data types ***
170
171 PUBLIC :: qs_environment_type
172
173! *** Public subroutines ***
174
175 PUBLIC :: get_qs_env, &
176 qs_env_create, &
177 qs_env_release, &
178 qs_env_part_release, &
179 set_qs_env
180
181! **************************************************************************************************
182!> \param local_rho_set contains the atomic, compensations and core densities
183!> and the local parts of the xc terms
184!> \param hartree_local contains the 1, 2 and 3 centers coulomb terms
185!> \param requires_mo_derivs logical, true if dE/dC is required (e.g. OT)
186!> \param has_unit_metric logical, true if the S matrix is considered unity for the SCF
187!> \param mo_derivs the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
188!> \param xas_env temporary information for xas calculation
189!> \param dftb_potential pair potentials for use with DFTB
190!> \param dispersion_env environment for use with QS dispersion
191!>
192!> compatibility get (things that you should get from the subsys):
193!> \param atomic_kind_set array with infos about the species (atomic_kinds)
194!> present in the system
195!> \param particle_set info on the atoms you simulate, pos,...
196!> \param local_particles which particles ar local to this processor
197!> new:
198!> \param local_molecules which molecules are local to this processor
199!> \param molecule_kind_set description of the molecule kinds
200!> \param molecule_set all the molecule description
201!> \param rtp all data needed for real time propagation
202!> \param x contains data used in Hartree-Fock-Exchange calculations
203!> \param task_list the list of tasks used in collocate and integrate
204!> \param task_list_soft the list of tasks used in collocate and integrate in case of soft basis functions
205!> \param mo_loc_history if a history of localized wfn is kept, they are stored here.
206!> \param molecular_scf_guess_env contains inforamation about and results of claculations
207!> on separate molecules
208!> \par History
209!> 11.2002 added doc and attribute description [fawzi]
210!> 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping
211!> 06.2018 polar_env added (MK)
212!> \author Matthias Krack & fawzi
213! **************************************************************************************************
214
215 TYPE qs_environment_type
216 LOGICAL :: qmmm, qmmm_periodic
217 LOGICAL :: requires_mo_derivs
218 LOGICAL :: requires_matrix_vxc
219 LOGICAL :: has_unit_metric
220 LOGICAL :: run_rtp
221 LOGICAL :: linres_run
222 LOGICAL :: calc_image_preconditioner
223 LOGICAL :: do_transport
224 LOGICAL :: single_point_run
225 LOGICAL :: given_embed_pot
226 LOGICAL :: energy_correction
227 REAL(kind=dp) :: sim_time
228 REAL(kind=dp) :: start_time, target_time
229 REAL(kind=dp), DIMENSION(:, :), POINTER :: image_matrix
230 REAL(kind=dp), DIMENSION(:), POINTER :: image_coeff
231 INTEGER, DIMENSION(:), POINTER :: ipiv
232 INTEGER :: sim_step
233 TYPE(ls_scf_env_type), POINTER :: ls_scf_env
234 TYPE(almo_scf_env_type), POINTER :: almo_scf_env
235 TYPE(transport_env_type), POINTER :: transport_env
236 TYPE(cell_type), POINTER :: super_cell
237 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
238 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history
239 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs
240 TYPE(scf_control_type), POINTER :: scf_control
241 TYPE(rel_control_type), POINTER :: rel_control
242 ! ZMP adding variables
243 TYPE(qs_rho_type), POINTER :: rho_external
244 TYPE(pw_r3d_rs_type), POINTER :: external_vxc
245 TYPE(pw_r3d_rs_type), POINTER :: mask
246 TYPE(qs_charges_type), POINTER :: qs_charges
247 TYPE(qs_ks_env_type), POINTER :: ks_env
248 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_qmmm_env
249 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm
250 TYPE(qs_wf_history_type), POINTER :: wf_history
251 TYPE(qs_scf_env_type), POINTER :: scf_env
252 TYPE(qs_matrix_pools_type), POINTER :: mpools
253 TYPE(oce_matrix_type), POINTER :: oce
254 TYPE(local_rho_type), POINTER :: local_rho_set
255 TYPE(hartree_local_type), POINTER :: hartree_local
256 TYPE(section_vals_type), POINTER :: input
257 TYPE(linres_control_type), POINTER :: linres_control
258 TYPE(xas_environment_type), POINTER :: xas_env
259 TYPE(cp_ddapc_type), POINTER :: cp_ddapc_env
260 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald
261 REAL(kind=dp), DIMENSION(:, :), POINTER :: outer_scf_history
262 INTEGER :: outer_scf_ihistory
263 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, &
264 variable_history
265 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
266 TYPE(et_coupling_type), POINTER :: et_coupling
267 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), POINTER :: dftb_potential
268 TYPE(admm_type), POINTER :: admm_env
269 TYPE(active_space_type), POINTER :: active_space
270 ! LRI
271 TYPE(lri_environment_type), POINTER :: lri_env
272 TYPE(lri_density_type), POINTER :: lri_density
273 ! Energy correction
274 TYPE(energy_correction_type), POINTER :: ec_env
275 ! Excited States
276 LOGICAL :: excited_state
277 TYPE(excited_energy_type), POINTER :: exstate_env
278 ! Empirical dispersion
279 TYPE(qs_dispersion_type), POINTER :: dispersion_env
280 ! Empirical geometrical BSSE correction
281 TYPE(qs_gcp_type), POINTER :: gcp_env
282 ! Semi-empirical and DFTB types
283 TYPE(ewald_environment_type), POINTER :: ewald_env
284 TYPE(ewald_pw_type), POINTER :: ewald_pw
285 ! Semi-empirical types
286 TYPE(se_taper_type), POINTER :: se_taper
287 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
288 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
289 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
290 TYPE(rt_prop_type), POINTER :: rtp
291 TYPE(efield_berry_type), POINTER :: efield
292 ! a history for the broyden ot
293 REAL(kind=dp) :: broyden_adaptive_sigma
294 TYPE(mp2_type), POINTER :: mp2_env => null()
295 TYPE(post_scf_bandstructure_type), POINTER :: bs_env => null()
296 TYPE(kg_environment_type), POINTER :: kg_env
297 TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: wanniercentres => null()
298 TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => null()
299 ! Subsystem densities
300 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: subsys_dens
301 ! Embedding potential
302 TYPE(pw_r3d_rs_type), POINTER :: embed_pot
303 TYPE(pw_r3d_rs_type), POINTER :: spin_embed_pot
304 ! Polarizability tensor
305 TYPE(polar_env_type), POINTER :: polar_env
306 ! Resp charges
307 REAL(kind=dp), DIMENSION(:), POINTER :: rhs => null()
308 REAL(kind=dp) :: total_zeff_corr, surface_dipole_moment
309 LOGICAL :: surface_dipole_switch_off
310 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged
311 END TYPE qs_environment_type
312
313CONTAINS
314
315! **************************************************************************************************
316!> \brief Get the QUICKSTEP environment.
317!> \param qs_env ...
318!> \param atomic_kind_set ...
319!> \param qs_kind_set ...
320!> \param cell ...
321!> \param super_cell ...
322!> \param cell_ref ...
323!> \param use_ref_cell ...
324!> \param kpoints ...
325!> \param dft_control ...
326!> \param mos ...
327!> \param sab_orb ...
328!> \param sab_all ...
329!> \param qmmm ...
330!> \param qmmm_periodic ...
331!> \param sac_ae ...
332!> \param sac_ppl ...
333!> \param sac_lri ...
334!> \param sap_ppnl ...
335!> \param sab_vdw ...
336!> \param sab_scp ...
337!> \param sap_oce ...
338!> \param sab_lrc ...
339!> \param sab_se ...
340!> \param sab_xtbe ...
341!> \param sab_tbe ...
342!> \param sab_core ...
343!> \param sab_xb ...
344!> \param sab_xtb_nonbond ...
345!> \param sab_almo ...
346!> \param sab_kp ...
347!> \param sab_kp_nosym ...
348!> \param particle_set ...
349!> \param energy ...
350!> \param force ...
351!> \param matrix_h ...
352!> \param matrix_h_im ...
353!> \param matrix_ks ...
354!> \param matrix_ks_im ...
355!> \param matrix_vxc ...
356!> \param run_rtp ...
357!> \param rtp ...
358!> \param matrix_h_kp ...
359!> \param matrix_h_im_kp ...
360!> \param matrix_ks_kp ...
361!> \param matrix_ks_im_kp ...
362!> \param matrix_vxc_kp ...
363!> \param kinetic_kp ...
364!> \param matrix_s_kp ...
365!> \param matrix_w_kp ...
366!> \param matrix_s_RI_aux_kp ...
367!> \param matrix_s ...
368!> \param matrix_s_RI_aux ...
369!> \param matrix_w ...
370!> \param matrix_p_mp2 ...
371!> \param matrix_p_mp2_admm ...
372!> \param rho ...
373!> \param rho_xc ...
374!> \param pw_env ...
375!> \param ewald_env ...
376!> \param ewald_pw ...
377!> \param active_space ...
378!> \param mpools ...
379!> \param input ...
380!> \param para_env ...
381!> \param blacs_env ...
382!> \param scf_control ...
383!> \param rel_control ...
384!> \param kinetic ...
385!> \param qs_charges ...
386!> \param vppl ...
387!> \param rho_core ...
388!> \param rho_nlcc ...
389!> \param rho_nlcc_g ...
390!> \param ks_env ...
391!> \param ks_qmmm_env ...
392!> \param wf_history ...
393!> \param scf_env ...
394!> \param local_particles ...
395!> \param local_molecules ...
396!> \param distribution_2d ...
397!> \param dbcsr_dist ...
398!> \param molecule_kind_set ...
399!> \param molecule_set ...
400!> \param subsys ...
401!> \param cp_subsys ...
402!> \param oce ...
403!> \param local_rho_set ...
404!> \param rho_atom_set ...
405!> \param task_list ...
406!> \param task_list_soft ...
407!> \param rho0_atom_set ...
408!> \param rho0_mpole ...
409!> \param rhoz_set ...
410!> \param ecoul_1c ...
411!> \param rho0_s_rs ...
412!> \param rho0_s_gs ...
413!> \param do_kpoints ...
414!> \param has_unit_metric ...
415!> \param requires_mo_derivs ...
416!> \param mo_derivs ...
417!> \param mo_loc_history ...
418!> \param nkind ...
419!> \param natom ...
420!> \param nelectron_total ...
421!> \param nelectron_spin ...
422!> \param efield ...
423!> \param neighbor_list_id ...
424!> \param linres_control ...
425!> \param xas_env ...
426!> \param virial ...
427!> \param cp_ddapc_env ...
428!> \param cp_ddapc_ewald ...
429!> \param outer_scf_history ...
430!> \param outer_scf_ihistory ...
431!> \param x_data ...
432!> \param et_coupling ...
433!> \param dftb_potential ...
434!> \param results ...
435!> \param se_taper ...
436!> \param se_store_int_env ...
437!> \param se_nddo_mpole ...
438!> \param se_nonbond_env ...
439!> \param admm_env ...
440!> \param lri_env ...
441!> \param lri_density ...
442!> \param exstate_env ...
443!> \param ec_env ...
444!> \param dispersion_env ...
445!> \param gcp_env ...
446!> \param vee ...
447!> \param rho_external ...
448!> \param external_vxc ...
449!> \param mask ...
450!> \param mp2_env ...
451!> \param bs_env ...
452!> \param kg_env ...
453!> \param WannierCentres ...
454!> \param atprop ...
455!> \param ls_scf_env ...
456!> \param do_transport ...
457!> \param transport_env ...
458!> \param v_hartree_rspace ...
459!> \param s_mstruct_changed ...
460!> \param rho_changed ...
461!> \param potential_changed ...
462!> \param forces_up_to_date ...
463!> \param mscfg_env ...
464!> \param almo_scf_env ...
465!> \param gradient_history ...
466!> \param variable_history ...
467!> \param embed_pot ...
468!> \param spin_embed_pot ...
469!> \param polar_env ...
470!> \param mos_last_converged ... [SGh]
471!> \param rhs ...
472!> \date 23.01.2002
473!> \author MK
474!> \version 1.0
475! **************************************************************************************************
476 SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
477 dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, &
478 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
479 sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, &
480 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
481 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, &
482 matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, &
483 matrix_p_mp2, matrix_p_mp2_admm, rho, &
484 rho_xc, pw_env, ewald_env, ewald_pw, active_space, &
485 mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, &
486 vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, &
487 local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, &
488 molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, &
489 task_list, &
490 task_list_soft, &
491 rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, &
492 rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, &
493 mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, &
494 neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
495 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
496 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, &
497 lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, &
498 rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, &
499 WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, &
500 s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, &
501 gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
502 TYPE(qs_environment_type), INTENT(IN) :: qs_env
503 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
504 POINTER :: atomic_kind_set
505 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
506 POINTER :: qs_kind_set
507 TYPE(cell_type), OPTIONAL, POINTER :: cell, super_cell, cell_ref
508 LOGICAL, OPTIONAL :: use_ref_cell
509 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
510 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
511 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
512 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
513 OPTIONAL, POINTER :: sab_orb, sab_all
514 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
515 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
516 sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
517 sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym
518 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
519 POINTER :: particle_set
520 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
521 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
522 POINTER :: force
523 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
524 POINTER :: matrix_h, matrix_h_im, matrix_ks, &
525 matrix_ks_im, matrix_vxc
526 LOGICAL, OPTIONAL :: run_rtp
527 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
528 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
529 matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
530 matrix_s_ri_aux_kp
531 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
532 POINTER :: matrix_s, matrix_s_ri_aux, matrix_w, &
533 matrix_p_mp2, matrix_p_mp2_admm
534 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
535 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
536 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
537 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
538 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
539 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
540 TYPE(section_vals_type), OPTIONAL, POINTER :: input
541 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
542 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
543 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
544 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
545 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
546 POINTER :: kinetic
547 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
548 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
549 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
550 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
551 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
552 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
553 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
554 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
555 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
556 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
557 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
558 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
559 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
560 POINTER :: molecule_kind_set
561 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
562 POINTER :: molecule_set
563 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
564 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
565 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
566 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
567 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
568 POINTER :: rho_atom_set
569 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
570 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
571 POINTER :: rho0_atom_set
572 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
573 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
574 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
575 POINTER :: ecoul_1c
576 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
577 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
578 LOGICAL, OPTIONAL :: do_kpoints, has_unit_metric, &
579 requires_mo_derivs
580 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
581 POINTER :: mo_derivs
582 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
583 INTEGER, OPTIONAL :: nkind, natom, nelectron_total
584 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
585 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
586 INTEGER, OPTIONAL :: neighbor_list_id
587 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
588 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
589 TYPE(virial_type), OPTIONAL, POINTER :: virial
590 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
591 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
592 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
593 INTEGER, INTENT(out), OPTIONAL :: outer_scf_ihistory
594 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
595 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
596 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
597 OPTIONAL, POINTER :: dftb_potential
598 TYPE(cp_result_type), OPTIONAL, POINTER :: results
599 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
600 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
601 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
602 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
603 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
604 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
605 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
606 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
607 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
608 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
609 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
610 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
611 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
612 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
613 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
614 TYPE(post_scf_bandstructure_type), OPTIONAL, &
615 POINTER :: bs_env
616 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
617 TYPE(wannier_centres_type), DIMENSION(:), &
618 OPTIONAL, POINTER :: wanniercentres
619 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
620 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
621 LOGICAL, OPTIONAL :: do_transport
622 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
623 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
624 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
625 potential_changed, forces_up_to_date
626 TYPE(molecular_scf_guess_env_type), OPTIONAL, &
627 POINTER :: mscfg_env
628 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
629 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
630 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
631 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
632 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
633 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: rhs
634
635 TYPE(rho0_mpole_type), POINTER :: rho0_m
636
637 NULLIFY (rho0_m)
638 cpassert(ASSOCIATED(qs_env%ks_env))
639
640 IF (PRESENT(outer_scf_history)) outer_scf_history => qs_env%outer_scf_history
641 IF (PRESENT(outer_scf_ihistory)) outer_scf_ihistory = qs_env%outer_scf_ihistory
642 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
643 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
644 IF (PRESENT(mp2_env)) mp2_env => qs_env%mp2_env
645 IF (PRESENT(bs_env)) bs_env => qs_env%bs_env
646 IF (PRESENT(kg_env)) kg_env => qs_env%kg_env
647 IF (PRESENT(super_cell)) super_cell => qs_env%super_cell
648 IF (PRESENT(qmmm)) qmmm = qs_env%qmmm
649 IF (PRESENT(qmmm_periodic)) qmmm_periodic = qs_env%qmmm_periodic
650 IF (PRESENT(mos)) mos => qs_env%mos
651 IF (PRESENT(mos_last_converged)) mos_last_converged => qs_env%mos_last_converged
652 IF (PRESENT(ewald_env)) ewald_env => qs_env%ewald_env
653 IF (PRESENT(ewald_pw)) ewald_pw => qs_env%ewald_pw
654 IF (PRESENT(mpools)) mpools => qs_env%mpools
655 IF (PRESENT(scf_control)) scf_control => qs_env%scf_control
656 IF (PRESENT(rel_control)) rel_control => qs_env%rel_control
657 ! ZMP pointing vectors
658 IF (PRESENT(rho_external)) rho_external => qs_env%rho_external
659 IF (PRESENT(external_vxc)) external_vxc => qs_env%external_vxc
660 IF (PRESENT(mask)) mask => qs_env%mask
661 IF (PRESENT(qs_charges)) qs_charges => qs_env%qs_charges
662 IF (PRESENT(ks_env)) ks_env => qs_env%ks_env
663 IF (PRESENT(ks_qmmm_env)) ks_qmmm_env => qs_env%ks_qmmm_env
664 IF (PRESENT(wf_history)) wf_history => qs_env%wf_history
665 IF (PRESENT(scf_env)) scf_env => qs_env%scf_env
666 IF (PRESENT(oce)) oce => qs_env%oce
667 IF (PRESENT(requires_mo_derivs)) requires_mo_derivs = qs_env%requires_mo_derivs
668 IF (PRESENT(has_unit_metric)) has_unit_metric = qs_env%has_unit_metric
669 IF (PRESENT(mo_derivs)) mo_derivs => qs_env%mo_derivs
670 IF (PRESENT(mo_loc_history)) mo_loc_history => qs_env%mo_loc_history
671 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
672 IF (PRESENT(se_taper)) se_taper => qs_env%se_taper
673 IF (PRESENT(se_store_int_env)) se_store_int_env => qs_env%se_store_int_env
674 IF (PRESENT(se_nddo_mpole)) se_nddo_mpole => qs_env%se_nddo_mpole
675 IF (PRESENT(se_nonbond_env)) se_nonbond_env => qs_env%se_nonbond_env
676 IF (PRESENT(lri_env)) lri_env => qs_env%lri_env
677 IF (PRESENT(lri_density)) lri_density => qs_env%lri_density
678 IF (PRESENT(ec_env)) ec_env => qs_env%ec_env
679 IF (PRESENT(exstate_env)) exstate_env => qs_env%exstate_env
680 IF (PRESENT(dispersion_env)) dispersion_env => qs_env%dispersion_env
681 IF (PRESENT(gcp_env)) gcp_env => qs_env%gcp_env
682 IF (PRESENT(run_rtp)) run_rtp = qs_env%run_rtp
683 IF (PRESENT(rtp)) rtp => qs_env%rtp
684 IF (PRESENT(ls_scf_env)) ls_scf_env => qs_env%ls_scf_env
685 IF (PRESENT(almo_scf_env)) almo_scf_env => qs_env%almo_scf_env
686 IF (PRESENT(do_transport)) do_transport = qs_env%do_transport
687 IF (PRESENT(transport_env)) transport_env => qs_env%transport_env
688 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
689 IF (PRESENT(active_space)) active_space => qs_env%active_space
690 IF (PRESENT(admm_env)) admm_env => qs_env%admm_env
691
692 ! Embedding potential
693 IF (PRESENT(embed_pot)) embed_pot => qs_env%embed_pot
694 IF (PRESENT(spin_embed_pot)) spin_embed_pot => qs_env%spin_embed_pot
695
696 ! Polarisability tensor
697 IF (PRESENT(polar_env)) polar_env => qs_env%polar_env
698
699 ! Resp charges
700 IF (PRESENT(rhs)) rhs => qs_env%rhs
701
702 IF (PRESENT(local_rho_set)) &
703 local_rho_set => qs_env%local_rho_set
704 IF (PRESENT(rho_atom_set)) &
705 CALL get_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
706 IF (PRESENT(rho0_atom_set)) &
707 CALL get_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
708 IF (PRESENT(rho0_mpole)) &
709 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
710 IF (PRESENT(rhoz_set)) &
711 CALL get_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
712 IF (PRESENT(ecoul_1c)) &
713 CALL get_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
714 IF (PRESENT(rho0_s_rs)) THEN
715 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
716 IF (ASSOCIATED(rho0_m)) THEN
717 rho0_s_rs => rho0_m%rho0_s_rs
718 END IF
719 END IF
720 IF (PRESENT(rho0_s_gs)) THEN
721 CALL get_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_m)
722 IF (ASSOCIATED(rho0_m)) THEN
723 rho0_s_gs => rho0_m%rho0_s_gs
724 END IF
725 END IF
726
727 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
728 IF (PRESENT(input)) input => qs_env%input
729 IF (PRESENT(cp_ddapc_env)) cp_ddapc_env => qs_env%cp_ddapc_env
730 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
731 IF (PRESENT(x_data)) x_data => qs_env%x_data
732 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
733 IF (PRESENT(dftb_potential)) dftb_potential => qs_env%dftb_potential
734 IF (PRESENT(efield)) efield => qs_env%efield
735 IF (PRESENT(wanniercentres)) wanniercentres => qs_env%WannierCentres
736
737 CALL get_ks_env(qs_env%ks_env, &
738 v_hartree_rspace=v_hartree_rspace, &
739 s_mstruct_changed=s_mstruct_changed, &
740 rho_changed=rho_changed, &
741 potential_changed=potential_changed, &
742 forces_up_to_date=forces_up_to_date, &
743 matrix_h=matrix_h, &
744 matrix_h_im=matrix_h_im, &
745 matrix_ks=matrix_ks, &
746 matrix_ks_im=matrix_ks_im, &
747 matrix_vxc=matrix_vxc, &
748 kinetic=kinetic, &
749 matrix_s=matrix_s, &
750 matrix_s_ri_aux=matrix_s_ri_aux, &
751 matrix_ks_im_kp=matrix_ks_im_kp, &
752 matrix_w=matrix_w, &
753 matrix_p_mp2=matrix_p_mp2, &
754 matrix_p_mp2_admm=matrix_p_mp2_admm, &
755 matrix_h_kp=matrix_h_kp, &
756 matrix_h_im_kp=matrix_h_im_kp, &
757 matrix_ks_kp=matrix_ks_kp, &
758 matrix_vxc_kp=matrix_vxc_kp, &
759 kinetic_kp=kinetic_kp, &
760 matrix_s_kp=matrix_s_kp, &
761 matrix_w_kp=matrix_w_kp, &
762 matrix_s_ri_aux_kp=matrix_s_ri_aux_kp, &
763 rho=rho, &
764 rho_xc=rho_xc, &
765 rho_core=rho_core, &
766 rho_nlcc=rho_nlcc, &
767 rho_nlcc_g=rho_nlcc_g, &
768 vppl=vppl, &
769 vee=vee, &
770 neighbor_list_id=neighbor_list_id, &
771 sab_orb=sab_orb, &
772 sab_all=sab_all, &
773 sab_scp=sab_scp, &
774 sab_vdw=sab_vdw, &
775 sac_ae=sac_ae, &
776 sac_ppl=sac_ppl, &
777 sac_lri=sac_lri, &
778 sap_ppnl=sap_ppnl, &
779 sap_oce=sap_oce, &
780 sab_se=sab_se, &
781 sab_lrc=sab_lrc, &
782 sab_tbe=sab_tbe, &
783 sab_xtbe=sab_xtbe, &
784 sab_core=sab_core, &
785 sab_xb=sab_xb, &
786 sab_xtb_nonbond=sab_xtb_nonbond, &
787 sab_almo=sab_almo, &
788 sab_kp=sab_kp, &
789 sab_kp_nosym=sab_kp_nosym, &
790 task_list=task_list, &
791 task_list_soft=task_list_soft, &
792 kpoints=kpoints, &
793 do_kpoints=do_kpoints, &
794 local_molecules=local_molecules, &
795 local_particles=local_particles, &
796 atprop=atprop, &
797 virial=virial, &
798 results=results, &
799 cell=cell, &
800 cell_ref=cell_ref, &
801 use_ref_cell=use_ref_cell, &
802 energy=energy, &
803 force=force, &
804 qs_kind_set=qs_kind_set, &
805 subsys=subsys, &
806 cp_subsys=cp_subsys, &
807 atomic_kind_set=atomic_kind_set, &
808 particle_set=particle_set, &
809 molecule_kind_set=molecule_kind_set, &
810 molecule_set=molecule_set, &
811 natom=natom, &
812 nkind=nkind, &
813 dft_control=dft_control, &
814 dbcsr_dist=dbcsr_dist, &
815 distribution_2d=distribution_2d, &
816 pw_env=pw_env, &
817 para_env=para_env, &
818 blacs_env=blacs_env, &
819 nelectron_total=nelectron_total, &
820 nelectron_spin=nelectron_spin)
821
822 END SUBROUTINE get_qs_env
823
824! **************************************************************************************************
825!> \brief Initialise the QUICKSTEP environment.
826!> \param qs_env ...
827!> \param globenv ...
828!> \date 25.01.2002
829!> \author MK
830!> \version 1.0
831! **************************************************************************************************
832 SUBROUTINE init_qs_env(qs_env, globenv)
833
834 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
835 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
836
837 NULLIFY (qs_env%ls_scf_env)
838 NULLIFY (qs_env%almo_scf_env)
839 NULLIFY (qs_env%transport_env)
840 NULLIFY (qs_env%image_matrix)
841 NULLIFY (qs_env%ipiv)
842 NULLIFY (qs_env%image_coeff)
843 NULLIFY (qs_env%super_cell)
844 NULLIFY (qs_env%mos)
845 NULLIFY (qs_env%mos_last_converged)
846 NULLIFY (qs_env%mpools)
847 NULLIFY (qs_env%ewald_env)
848 NULLIFY (qs_env%ewald_pw)
849 NULLIFY (qs_env%scf_control)
850 NULLIFY (qs_env%rel_control)
851 NULLIFY (qs_env%qs_charges)
852 ! ZMP initializing arrays
853 NULLIFY (qs_env%rho_external)
854 NULLIFY (qs_env%external_vxc)
855 NULLIFY (qs_env%mask)
856 ! Embedding potential
857 NULLIFY (qs_env%embed_pot)
858 NULLIFY (qs_env%spin_embed_pot)
859
860 ! Polarisability tensor
861 NULLIFY (qs_env%polar_env)
862
863 NULLIFY (qs_env%ks_env)
864 NULLIFY (qs_env%ks_qmmm_env)
865 NULLIFY (qs_env%wf_history)
866 NULLIFY (qs_env%scf_env)
867 NULLIFY (qs_env%oce)
868 NULLIFY (qs_env%local_rho_set)
869 NULLIFY (qs_env%hartree_local)
870 NULLIFY (qs_env%input)
871 NULLIFY (qs_env%linres_control)
872 NULLIFY (qs_env%xas_env)
873 NULLIFY (qs_env%cp_ddapc_env)
874 NULLIFY (qs_env%cp_ddapc_ewald)
875 NULLIFY (qs_env%outer_scf_history)
876 NULLIFY (qs_env%gradient_history)
877 NULLIFY (qs_env%variable_history)
878 NULLIFY (qs_env%x_data)
879 NULLIFY (qs_env%et_coupling)
880 NULLIFY (qs_env%dftb_potential)
881 NULLIFY (qs_env%active_space)
882
883 NULLIFY (qs_env%se_taper)
884 NULLIFY (qs_env%se_store_int_env)
885 NULLIFY (qs_env%se_nddo_mpole)
886 NULLIFY (qs_env%se_nonbond_env)
887 NULLIFY (qs_env%admm_env)
888 NULLIFY (qs_env%efield)
889 NULLIFY (qs_env%lri_env)
890 NULLIFY (qs_env%ec_env)
891 NULLIFY (qs_env%exstate_env)
892 NULLIFY (qs_env%lri_density)
893 NULLIFY (qs_env%gcp_env)
894 NULLIFY (qs_env%rtp)
895 NULLIFY (qs_env%mp2_env)
896 NULLIFY (qs_env%bs_env)
897 NULLIFY (qs_env%kg_env)
898 NULLIFY (qs_env%ec_env)
899 NULLIFY (qs_env%WannierCentres)
900
901 qs_env%outer_scf_ihistory = 0
902 qs_env%broyden_adaptive_sigma = -1.0_dp
903
904 CALL local_rho_set_create(qs_env%local_rho_set)
905 CALL hartree_local_create(qs_env%hartree_local)
906 qs_env%run_rtp = .false.
907 qs_env%linres_run = .false.
908 qs_env%single_point_run = .false.
909 qs_env%qmmm = .false.
910 qs_env%qmmm_periodic = .false.
911 qs_env%requires_mo_derivs = .false.
912 qs_env%requires_matrix_vxc = .false.
913 qs_env%has_unit_metric = .false.
914 qs_env%calc_image_preconditioner = .true.
915 qs_env%do_transport = .false.
916 qs_env%given_embed_pot = .false.
917 IF (PRESENT(globenv)) THEN
918 qs_env%target_time = globenv%cp2k_target_time
919 qs_env%start_time = globenv%cp2k_start_time
920 qs_env%single_point_run = (globenv%run_type_id == energy_run .OR. &
921 globenv%run_type_id == energy_force_run)
922 ELSE
923 qs_env%target_time = 0.0_dp
924 qs_env%start_time = 0.0_dp
925 END IF
926
927 qs_env%sim_time = 0._dp
928 qs_env%sim_step = 0
929
930 qs_env%total_zeff_corr = 0.0_dp
931 qs_env%surface_dipole_moment = 0.0_dp
932 qs_env%surface_dipole_switch_off = .false.
933
934 ! Zero all variables containing results
935 NULLIFY (qs_env%mo_derivs)
936 NULLIFY (qs_env%mo_loc_history)
937
938 IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
939
940 END SUBROUTINE init_qs_env
941
942! **************************************************************************************************
943!> \brief Set the QUICKSTEP environment.
944!> \param qs_env ...
945!> \param super_cell ...
946!> \param mos ...
947!> \param qmmm ...
948!> \param qmmm_periodic ...
949!> \param ewald_env ...
950!> \param ewald_pw ...
951!> \param mpools ...
952!> \param rho_external ...
953!> \param external_vxc ...
954!> \param mask ...
955!> \param scf_control ...
956!> \param rel_control ...
957!> \param qs_charges ...
958!> \param ks_env ...
959!> \param ks_qmmm_env ...
960!> \param wf_history ...
961!> \param scf_env ...
962!> \param active_space ...
963!> \param input ...
964!> \param oce ...
965!> \param rho_atom_set ...
966!> \param rho0_atom_set ...
967!> \param rho0_mpole ...
968!> \param run_rtp ...
969!> \param rtp ...
970!> \param rhoz_set ...
971!> \param rhoz_tot ...
972!> \param ecoul_1c ...
973!> \param has_unit_metric ...
974!> \param requires_mo_derivs ...
975!> \param mo_derivs ...
976!> \param mo_loc_history ...
977!> \param efield ...
978!> \param linres_control ...
979!> \param xas_env ...
980!> \param cp_ddapc_env ...
981!> \param cp_ddapc_ewald ...
982!> \param outer_scf_history ...
983!> \param outer_scf_ihistory ...
984!> \param x_data ...
985!> \param et_coupling ...
986!> \param dftb_potential ...
987!> \param se_taper ...
988!> \param se_store_int_env ...
989!> \param se_nddo_mpole ...
990!> \param se_nonbond_env ...
991!> \param admm_env ...
992!> \param ls_scf_env ...
993!> \param do_transport ...
994!> \param transport_env ...
995!> \param lri_env ...
996!> \param lri_density ...
997!> \param exstate_env ...
998!> \param ec_env ...
999!> \param dispersion_env ...
1000!> \param gcp_env ...
1001!> \param mp2_env ...
1002!> \param bs_env ...
1003!> \param kg_env ...
1004!> \param force ...
1005!> \param kpoints ...
1006!> \param WannierCentres ...
1007!> \param almo_scf_env ...
1008!> \param gradient_history ...
1009!> \param variable_history ...
1010!> \param embed_pot ...
1011!> \param spin_embed_pot ...
1012!> \param polar_env ...
1013!> \param mos_last_converged ... [SGh]
1014!> \param rhs ...
1015!> \date 23.01.2002
1016!> \author MK
1017!> \version 1.0
1018! **************************************************************************************************
1019 SUBROUTINE set_qs_env(qs_env, super_cell, &
1020 mos, qmmm, qmmm_periodic, &
1021 ewald_env, ewald_pw, mpools, &
1022 rho_external, external_vxc, mask, &
1023 scf_control, rel_control, qs_charges, ks_env, &
1024 ks_qmmm_env, wf_history, scf_env, active_space, &
1025 input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, &
1026 rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, &
1027 mo_loc_history, efield, &
1028 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, &
1029 outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, &
1030 se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, &
1031 do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, &
1032 gcp_env, mp2_env, bs_env, kg_env, force, &
1033 kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, &
1034 spin_embed_pot, polar_env, mos_last_converged, rhs)
1035
1036 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1037 TYPE(cell_type), OPTIONAL, POINTER :: super_cell
1038 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
1039 LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
1040 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env
1041 TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw
1042 TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
1043 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external
1044 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask
1045 TYPE(scf_control_type), OPTIONAL, POINTER :: scf_control
1046 TYPE(rel_control_type), OPTIONAL, POINTER :: rel_control
1047 TYPE(qs_charges_type), OPTIONAL, POINTER :: qs_charges
1048 TYPE(qs_ks_env_type), OPTIONAL, POINTER :: ks_env
1049 TYPE(qs_ks_qmmm_env_type), OPTIONAL, POINTER :: ks_qmmm_env
1050 TYPE(qs_wf_history_type), OPTIONAL, POINTER :: wf_history
1051 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1052 TYPE(active_space_type), OPTIONAL, POINTER :: active_space
1053 TYPE(section_vals_type), OPTIONAL, POINTER :: input
1054 TYPE(oce_matrix_type), OPTIONAL, POINTER :: oce
1055 TYPE(rho_atom_type), DIMENSION(:), OPTIONAL, &
1056 POINTER :: rho_atom_set
1057 TYPE(rho0_atom_type), DIMENSION(:), OPTIONAL, &
1058 POINTER :: rho0_atom_set
1059 TYPE(rho0_mpole_type), OPTIONAL, POINTER :: rho0_mpole
1060 LOGICAL, OPTIONAL :: run_rtp
1061 TYPE(rt_prop_type), OPTIONAL, POINTER :: rtp
1062 TYPE(rhoz_type), DIMENSION(:), OPTIONAL, POINTER :: rhoz_set
1063 REAL(dp), OPTIONAL :: rhoz_tot
1064 TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
1065 POINTER :: ecoul_1c
1066 LOGICAL, OPTIONAL :: has_unit_metric, requires_mo_derivs
1067 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
1068 POINTER :: mo_derivs
1069 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1070 TYPE(efield_berry_type), OPTIONAL, POINTER :: efield
1071 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
1072 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env
1073 TYPE(cp_ddapc_type), OPTIONAL, POINTER :: cp_ddapc_env
1074 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald
1075 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: outer_scf_history
1076 INTEGER, INTENT(IN), OPTIONAL :: outer_scf_ihistory
1077 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, POINTER :: x_data
1078 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling
1079 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1080 OPTIONAL, POINTER :: dftb_potential
1081 TYPE(se_taper_type), OPTIONAL, POINTER :: se_taper
1082 TYPE(semi_empirical_si_type), OPTIONAL, POINTER :: se_store_int_env
1083 TYPE(nddo_mpole_type), OPTIONAL, POINTER :: se_nddo_mpole
1084 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: se_nonbond_env
1085 TYPE(admm_type), OPTIONAL, POINTER :: admm_env
1086 TYPE(ls_scf_env_type), OPTIONAL, POINTER :: ls_scf_env
1087 LOGICAL, OPTIONAL :: do_transport
1088 TYPE(transport_env_type), OPTIONAL, POINTER :: transport_env
1089 TYPE(lri_environment_type), OPTIONAL, POINTER :: lri_env
1090 TYPE(lri_density_type), OPTIONAL, POINTER :: lri_density
1091 TYPE(excited_energy_type), OPTIONAL, POINTER :: exstate_env
1092 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env
1093 TYPE(qs_dispersion_type), OPTIONAL, POINTER :: dispersion_env
1094 TYPE(qs_gcp_type), OPTIONAL, POINTER :: gcp_env
1095 TYPE(mp2_type), OPTIONAL, POINTER :: mp2_env
1096 TYPE(post_scf_bandstructure_type), OPTIONAL, &
1097 POINTER :: bs_env
1098 TYPE(kg_environment_type), OPTIONAL, POINTER :: kg_env
1099 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
1100 POINTER :: force
1101 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
1102 TYPE(wannier_centres_type), DIMENSION(:), &
1103 OPTIONAL, POINTER :: wanniercentres
1104 TYPE(almo_scf_env_type), OPTIONAL, POINTER :: almo_scf_env
1105 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history
1106 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: embed_pot, spin_embed_pot
1107 TYPE(polar_env_type), OPTIONAL, POINTER :: polar_env
1108 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_last_converged
1109 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: rhs
1110
1111 TYPE(qs_subsys_type), POINTER :: subsys
1112
1113 IF (PRESENT(mp2_env)) qs_env%mp2_env => mp2_env
1114 IF (PRESENT(bs_env)) qs_env%bs_env => bs_env
1115 IF (PRESENT(kg_env)) qs_env%kg_env => kg_env
1116 IF (PRESENT(super_cell)) THEN
1117 CALL cell_retain(super_cell)
1118 CALL cell_release(qs_env%super_cell)
1119 qs_env%super_cell => super_cell
1120 END IF
1121 !
1122 IF (PRESENT(qmmm)) qs_env%qmmm = qmmm
1123 IF (PRESENT(qmmm_periodic)) qs_env%qmmm_periodic = qmmm_periodic
1124 IF (PRESENT(mos)) qs_env%mos => mos
1125 IF (PRESENT(mos_last_converged)) qs_env%mos_last_converged => mos_last_converged
1126 IF (PRESENT(ls_scf_env)) qs_env%ls_scf_env => ls_scf_env
1127 IF (PRESENT(almo_scf_env)) qs_env%almo_scf_env => almo_scf_env
1128 IF (PRESENT(do_transport)) qs_env%do_transport = do_transport
1129 IF (PRESENT(transport_env)) qs_env%transport_env => transport_env
1130 ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
1131 ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
1132 IF (PRESENT(oce)) qs_env%oce => oce
1133 IF (PRESENT(outer_scf_history)) qs_env%outer_scf_history => outer_scf_history
1134 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1135 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1136 IF (PRESENT(outer_scf_ihistory)) qs_env%outer_scf_ihistory = outer_scf_ihistory
1137 IF (PRESENT(requires_mo_derivs)) qs_env%requires_mo_derivs = requires_mo_derivs
1138 IF (PRESENT(has_unit_metric)) qs_env%has_unit_metric = has_unit_metric
1139 IF (PRESENT(mo_derivs)) qs_env%mo_derivs => mo_derivs
1140 IF (PRESENT(mo_loc_history)) qs_env%mo_loc_history => mo_loc_history
1141 IF (PRESENT(run_rtp)) qs_env%run_rtp = run_rtp
1142 IF (PRESENT(rtp)) qs_env%rtp => rtp
1143 IF (PRESENT(efield)) qs_env%efield => efield
1144 IF (PRESENT(active_space)) qs_env%active_space => active_space
1145
1146 IF (PRESENT(ewald_env)) THEN ! accept also null pointers?
1147 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1148 IF (.NOT. ASSOCIATED(qs_env%ewald_env, ewald_env)) THEN
1149 CALL ewald_env_release(qs_env%ewald_env)
1150 DEALLOCATE (qs_env%ewald_env)
1151 END IF
1152 END IF
1153 qs_env%ewald_env => ewald_env
1154 END IF
1155 IF (PRESENT(ewald_pw)) THEN ! accept also null pointers?
1156 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1157 IF (.NOT. ASSOCIATED(ewald_pw, qs_env%ewald_pw)) THEN
1158 CALL ewald_pw_release(qs_env%ewald_pw)
1159 DEALLOCATE (qs_env%ewald_pw)
1160 END IF
1161 END IF
1162 qs_env%ewald_pw => ewald_pw
1163 END IF
1164 IF (PRESENT(scf_control)) THEN ! accept also null pointers?
1165 IF (ASSOCIATED(qs_env%scf_control)) THEN
1166 IF (.NOT. ASSOCIATED(qs_env%scf_control, scf_control)) THEN
1167 CALL scf_c_release(qs_env%scf_control)
1168 DEALLOCATE (qs_env%scf_control)
1169 END IF
1170 END IF
1171 qs_env%scf_control => scf_control
1172 END IF
1173 IF (PRESENT(rel_control)) THEN ! accept also null pointers?
1174 IF (ASSOCIATED(qs_env%rel_control)) THEN
1175 IF (.NOT. ASSOCIATED(qs_env%rel_control, rel_control)) THEN
1176 CALL rel_c_release(qs_env%rel_control)
1177 DEALLOCATE (qs_env%rel_control)
1178 END IF
1179 END IF
1180 qs_env%rel_control => rel_control
1181 END IF
1182 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1183 IF (ASSOCIATED(qs_env%linres_control)) THEN
1184 IF (.NOT. ASSOCIATED(qs_env%linres_control, linres_control)) THEN
1185 CALL linres_control_release(qs_env%linres_control)
1186 DEALLOCATE (qs_env%linres_control)
1187 END IF
1188 END IF
1189 qs_env%linres_control => linres_control
1190 END IF
1191 ! ZMP associating variables
1192 IF (PRESENT(rho_external)) THEN
1193 IF (ASSOCIATED(qs_env%rho_external)) THEN
1194 IF (.NOT. ASSOCIATED(qs_env%rho_external, rho_external)) THEN
1195 CALL qs_rho_release(qs_env%rho_external)
1196 DEALLOCATE (qs_env%rho_external)
1197 END IF
1198 END IF
1199 qs_env%rho_external => rho_external
1200 END IF
1201 IF (PRESENT(external_vxc)) qs_env%external_vxc => external_vxc
1202 IF (PRESENT(mask)) qs_env%mask => mask
1203 ! Embedding potential
1204 IF (PRESENT(embed_pot)) qs_env%embed_pot => embed_pot
1205 IF (PRESENT(spin_embed_pot)) qs_env%spin_embed_pot => spin_embed_pot
1206
1207 ! Polarisability tensor
1208 IF (PRESENT(polar_env)) qs_env%polar_env => polar_env
1209
1210 IF (PRESENT(qs_charges)) THEN
1211 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1212 IF (.NOT. ASSOCIATED(qs_env%qs_charges, qs_charges)) THEN
1213 CALL qs_charges_release(qs_env%qs_charges)
1214 DEALLOCATE (qs_env%qs_charges)
1215 END IF
1216 END IF
1217 qs_env%qs_charges => qs_charges
1218 END IF
1219 IF (PRESENT(ks_qmmm_env)) THEN
1220 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1221 IF (.NOT. ASSOCIATED(qs_env%ks_qmmm_env, ks_qmmm_env)) THEN
1222 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1223 DEALLOCATE (qs_env%ks_qmmm_env)
1224 END IF
1225 END IF
1226 qs_env%ks_qmmm_env => ks_qmmm_env
1227 END IF
1228 IF (PRESENT(ks_env)) THEN ! accept also null pointers?
1229 IF (ASSOCIATED(qs_env%ks_env)) THEN
1230 IF (.NOT. ASSOCIATED(qs_env%ks_env, ks_env)) THEN
1231 CALL qs_ks_release(qs_env%ks_env)
1232 DEALLOCATE (qs_env%ks_env)
1233 END IF
1234 END IF
1235 qs_env%ks_env => ks_env
1236 END IF
1237 IF (PRESENT(wf_history)) THEN ! accept also null pointers ?
1238 CALL wfi_retain(wf_history)
1239 CALL wfi_release(qs_env%wf_history)
1240 qs_env%wf_history => wf_history
1241 END IF
1242 IF (PRESENT(scf_env)) THEN ! accept also null pointers ?
1243 IF (ASSOCIATED(qs_env%scf_env)) THEN
1244 IF (.NOT. ASSOCIATED(qs_env%scf_env, scf_env)) THEN
1245 CALL scf_env_release(qs_env%scf_env)
1246 DEALLOCATE (qs_env%scf_env)
1247 END IF
1248 END IF
1249 qs_env%scf_env => scf_env
1250 END IF
1251 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1252 IF (ASSOCIATED(qs_env%xas_env)) THEN
1253 IF (.NOT. ASSOCIATED(qs_env%xas_env, xas_env)) THEN
1254 CALL xas_env_release(qs_env%xas_env)
1255 DEALLOCATE (qs_env%xas_env)
1256 END IF
1257 END IF
1258 qs_env%xas_env => xas_env
1259 END IF
1260 IF (PRESENT(mpools)) THEN
1261 CALL mpools_retain(mpools)
1262 CALL mpools_release(qs_env%mpools)
1263 qs_env%mpools => mpools
1264 END IF
1265 IF (PRESENT(rho_atom_set)) THEN
1266 CALL set_local_rho(qs_env%local_rho_set, rho_atom_set=rho_atom_set)
1267 END IF
1268 IF (PRESENT(rho0_atom_set)) THEN
1269 CALL set_local_rho(qs_env%local_rho_set, rho0_atom_set=rho0_atom_set)
1270 END IF
1271 IF (PRESENT(rho0_mpole)) THEN
1272 CALL set_local_rho(qs_env%local_rho_set, rho0_mpole=rho0_mpole)
1273 END IF
1274 IF (PRESENT(rhoz_set)) THEN
1275 CALL set_local_rho(qs_env%local_rho_set, rhoz_set=rhoz_set)
1276 END IF
1277 IF (PRESENT(rhoz_tot)) qs_env%local_rho_set%rhoz_tot = rhoz_tot
1278 IF (PRESENT(ecoul_1c)) THEN
1279 CALL set_hartree_local(qs_env%hartree_local, ecoul_1c=ecoul_1c)
1280 END IF
1281 IF (PRESENT(input)) THEN
1282 CALL section_vals_retain(input)
1283 CALL section_vals_release(qs_env%input)
1284 qs_env%input => input
1285 END IF
1286 IF (PRESENT(cp_ddapc_env)) THEN
1287 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1288 IF (.NOT. ASSOCIATED(qs_env%cp_ddapc_env, cp_ddapc_env)) THEN
1289 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1290 DEALLOCATE (qs_env%cp_ddapc_env)
1291 END IF
1292 END IF
1293 qs_env%cp_ddapc_env => cp_ddapc_env
1294 END IF
1295 IF (PRESENT(cp_ddapc_ewald)) THEN
1296 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1297 END IF
1298 IF (PRESENT(x_data)) qs_env%x_data => x_data
1299 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1300 IF (PRESENT(dftb_potential)) qs_env%dftb_potential => dftb_potential
1301 IF (PRESENT(se_taper)) THEN
1302 CALL se_taper_release(qs_env%se_taper)
1303 qs_env%se_taper => se_taper
1304 END IF
1305 IF (PRESENT(se_store_int_env)) THEN
1306 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1307 qs_env%se_store_int_env => se_store_int_env
1308 END IF
1309 IF (PRESENT(se_nddo_mpole)) THEN
1310 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1311 qs_env%se_nddo_mpole => se_nddo_mpole
1312 END IF
1313 IF (PRESENT(se_nonbond_env)) THEN
1314 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1315 IF (.NOT. ASSOCIATED(qs_env%se_nonbond_env, se_nonbond_env)) THEN
1316 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1317 DEALLOCATE (qs_env%se_nonbond_env)
1318 END IF
1319 END IF
1320 qs_env%se_nonbond_env => se_nonbond_env
1321 END IF
1322 IF (PRESENT(admm_env)) qs_env%admm_env => admm_env
1323 IF (PRESENT(lri_env)) qs_env%lri_env => lri_env
1324 IF (PRESENT(lri_density)) qs_env%lri_density => lri_density
1325 IF (PRESENT(ec_env)) qs_env%ec_env => ec_env
1326 IF (PRESENT(exstate_env)) qs_env%exstate_env => exstate_env
1327 IF (PRESENT(dispersion_env)) qs_env%dispersion_env => dispersion_env
1328 IF (PRESENT(gcp_env)) qs_env%gcp_env => gcp_env
1329 IF (PRESENT(wanniercentres)) qs_env%WannierCentres => wanniercentres
1330 IF (PRESENT(kpoints)) CALL set_ks_env(qs_env%ks_env, kpoints=kpoints)
1331
1332 ! Resp charges
1333 IF (PRESENT(rhs)) qs_env%rhs => rhs
1334
1335 IF (PRESENT(force)) THEN
1336 CALL get_qs_env(qs_env, subsys=subsys)
1337 CALL qs_subsys_set(subsys, force=force)
1338 END IF
1339
1340 END SUBROUTINE set_qs_env
1341
1342! **************************************************************************************************
1343!> \brief allocates and intitializes a qs_env
1344!> \param qs_env the object to create
1345!> \param globenv ...
1346!> \par History
1347!> 12.2002 created [fawzi]
1348!> \author Fawzi Mohamed
1349! **************************************************************************************************
1350 SUBROUTINE qs_env_create(qs_env, globenv)
1351 TYPE(qs_environment_type), INTENT(OUT) :: qs_env
1352 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
1353
1354 CALL init_qs_env(qs_env, globenv=globenv)
1355 END SUBROUTINE qs_env_create
1356
1357! **************************************************************************************************
1358!> \brief releases the given qs_env (see doc/ReferenceCounting.html)
1359!> \param qs_env the object to release
1360!> \par History
1361!> 12.2002 created [fawzi]
1362!> 06.2018 polar_env added (MK)
1363!> \author Fawzi Mohamed
1364! **************************************************************************************************
1365 SUBROUTINE qs_env_release(qs_env)
1366 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1367
1368 INTEGER :: i
1369
1370 CALL cell_release(qs_env%super_cell)
1371 IF (ASSOCIATED(qs_env%mos)) THEN
1372 DO i = 1, SIZE(qs_env%mos)
1373 CALL deallocate_mo_set(qs_env%mos(i))
1374 END DO
1375 DEALLOCATE (qs_env%mos)
1376 END IF
1377 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1378 DO i = 1, SIZE(qs_env%mos_last_converged)
1379 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1380 END DO
1381 DEALLOCATE (qs_env%mos_last_converged)
1382 END IF
1383
1384 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1385 DO i = 1, SIZE(qs_env%mo_derivs)
1386 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1387 END DO
1388 DEALLOCATE (qs_env%mo_derivs)
1389 END IF
1390
1391 CALL cp_fm_release(qs_env%mo_loc_history)
1392
1393 IF (ASSOCIATED(qs_env%rtp)) THEN
1394 CALL rt_prop_release(qs_env%rtp)
1395 DEALLOCATE (qs_env%rtp)
1396 END IF
1397 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1398 DEALLOCATE (qs_env%outer_scf_history)
1399 qs_env%outer_scf_ihistory = 0
1400 END IF
1401 IF (ASSOCIATED(qs_env%gradient_history)) &
1402 DEALLOCATE (qs_env%gradient_history)
1403 IF (ASSOCIATED(qs_env%variable_history)) &
1404 DEALLOCATE (qs_env%variable_history)
1405 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1406 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1407 CALL local_rho_set_release(qs_env%local_rho_set)
1408 END IF
1409 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1410 CALL hartree_local_release(qs_env%hartree_local)
1411 END IF
1412 IF (ASSOCIATED(qs_env%scf_control)) THEN
1413 CALL scf_c_release(qs_env%scf_control)
1414 DEALLOCATE (qs_env%scf_control)
1415 END IF
1416 IF (ASSOCIATED(qs_env%rel_control)) THEN
1417 CALL rel_c_release(qs_env%rel_control)
1418 DEALLOCATE (qs_env%rel_control)
1419 END IF
1420
1421 IF (ASSOCIATED(qs_env%linres_control)) THEN
1422 CALL linres_control_release(qs_env%linres_control)
1423 DEALLOCATE (qs_env%linres_control)
1424 END IF
1425
1426 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1427 CALL almo_scf_env_release(qs_env%almo_scf_env)
1428 END IF
1429
1430 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1431 CALL ls_scf_release(qs_env%ls_scf_env)
1432 END IF
1433 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1434 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1435 DEALLOCATE (qs_env%molecular_scf_guess_env)
1436 END IF
1437
1438 IF (ASSOCIATED(qs_env%transport_env)) THEN
1439 CALL transport_env_release(qs_env%transport_env)
1440 END IF
1441
1442 !Only if do_xas_calculation
1443 IF (ASSOCIATED(qs_env%xas_env)) THEN
1444 CALL xas_env_release(qs_env%xas_env)
1445 DEALLOCATE (qs_env%xas_env)
1446 END IF
1447 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1448 CALL ewald_env_release(qs_env%ewald_env)
1449 DEALLOCATE (qs_env%ewald_env)
1450 END IF
1451 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1452 CALL ewald_pw_release(qs_env%ewald_pw)
1453 DEALLOCATE (qs_env%ewald_pw)
1454 END IF
1455 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1456 DEALLOCATE (qs_env%image_matrix)
1457 END IF
1458 IF (ASSOCIATED(qs_env%ipiv)) THEN
1459 DEALLOCATE (qs_env%ipiv)
1460 END IF
1461 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1462 DEALLOCATE (qs_env%image_coeff)
1463 END IF
1464 ! ZMP
1465 IF (ASSOCIATED(qs_env%rho_external)) THEN
1466 CALL qs_rho_release(qs_env%rho_external)
1467 DEALLOCATE (qs_env%rho_external)
1468 END IF
1469 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1470 CALL qs_env%external_vxc%release()
1471 DEALLOCATE (qs_env%external_vxc)
1472 END IF
1473 IF (ASSOCIATED(qs_env%mask)) THEN
1474 CALL qs_env%mask%release()
1475 DEALLOCATE (qs_env%mask)
1476 END IF
1477 IF (ASSOCIATED(qs_env%active_space)) THEN
1478 CALL release_active_space_type(qs_env%active_space)
1479 END IF
1480 ! Embedding potentials if provided as input
1481 IF (qs_env%given_embed_pot) THEN
1482 CALL qs_env%embed_pot%release()
1483 DEALLOCATE (qs_env%embed_pot)
1484 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1485 CALL qs_env%spin_embed_pot%release()
1486 DEALLOCATE (qs_env%spin_embed_pot)
1487 END IF
1488 END IF
1489
1490 ! Polarisability tensor
1491 CALL polar_env_release(qs_env%polar_env)
1492
1493 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1494 CALL qs_charges_release(qs_env%qs_charges)
1495 DEALLOCATE (qs_env%qs_charges)
1496 END IF
1497 IF (ASSOCIATED(qs_env%ks_env)) THEN
1498 CALL qs_ks_release(qs_env%ks_env)
1499 DEALLOCATE (qs_env%ks_env)
1500 END IF
1501 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1502 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1503 DEALLOCATE (qs_env%ks_qmmm_env)
1504 END IF
1505 CALL wfi_release(qs_env%wf_history)
1506 IF (ASSOCIATED(qs_env%scf_env)) THEN
1507 CALL scf_env_release(qs_env%scf_env)
1508 DEALLOCATE (qs_env%scf_env)
1509 END IF
1510 CALL mpools_release(qs_env%mpools)
1511 CALL section_vals_release(qs_env%input)
1512 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1513 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1514 DEALLOCATE (qs_env%cp_ddapc_env)
1515 END IF
1516 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1517 CALL efield_berry_release(qs_env%efield)
1518 IF (ASSOCIATED(qs_env%x_data)) THEN
1519 CALL hfx_release(qs_env%x_data)
1520 END IF
1521 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1522 CALL et_coupling_release(qs_env%et_coupling)
1523 END IF
1524 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1525 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1526 END IF
1527 IF (ASSOCIATED(qs_env%se_taper)) THEN
1528 CALL se_taper_release(qs_env%se_taper)
1529 END IF
1530 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1531 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1532 END IF
1533 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1534 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1535 END IF
1536 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1537 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1538 DEALLOCATE (qs_env%se_nonbond_env)
1539 END IF
1540 IF (ASSOCIATED(qs_env%admm_env)) THEN
1541 CALL admm_env_release(qs_env%admm_env)
1542 END IF
1543 IF (ASSOCIATED(qs_env%lri_env)) THEN
1544 CALL lri_env_release(qs_env%lri_env)
1545 DEALLOCATE (qs_env%lri_env)
1546 END IF
1547 IF (ASSOCIATED(qs_env%lri_density)) THEN
1548 CALL lri_density_release(qs_env%lri_density)
1549 DEALLOCATE (qs_env%lri_density)
1550 END IF
1551 IF (ASSOCIATED(qs_env%ec_env)) THEN
1552 CALL ec_env_release(qs_env%ec_env)
1553 END IF
1554 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1555 CALL exstate_release(qs_env%exstate_env)
1556 END IF
1557 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1558 CALL mp2_env_release(qs_env%mp2_env)
1559 DEALLOCATE (qs_env%mp2_env)
1560 NULLIFY (qs_env%mp2_env)
1561 END IF
1562 IF (ASSOCIATED(qs_env%bs_env)) THEN
1563 CALL bs_env_release(qs_env%bs_env)
1564 END IF
1565 IF (ASSOCIATED(qs_env%kg_env)) THEN
1566 CALL kg_env_release(qs_env%kg_env)
1567 END IF
1568
1569 ! dispersion
1570 CALL qs_dispersion_release(qs_env%dispersion_env)
1571 ! gCP
1572 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1573 CALL qs_gcp_release(qs_env%gcp_env)
1574 END IF
1575
1576 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1577 DO i = 1, SIZE(qs_env%WannierCentres)
1578 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1579 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1580 END DO
1581 DEALLOCATE (qs_env%WannierCentres)
1582 END IF
1583 ! Resp charges
1584 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1585
1586 END SUBROUTINE qs_env_release
1587
1588! **************************************************************************************************
1589!> \brief releases part of the given qs_env in order to save memory
1590!> \param qs_env the object to release
1591!> \par History
1592!> 04.2022 created [JGH]
1593! **************************************************************************************************
1594 SUBROUTINE qs_env_part_release(qs_env)
1595 TYPE(qs_environment_type), INTENT(INOUT) :: qs_env
1596
1597 INTEGER :: i
1598
1599 IF (ASSOCIATED(qs_env%mos_last_converged)) THEN
1600 DO i = 1, SIZE(qs_env%mos_last_converged)
1601 CALL deallocate_mo_set(qs_env%mos_last_converged(i))
1602 END DO
1603 DEALLOCATE (qs_env%mos_last_converged)
1604 END IF
1605
1606 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1607 DO i = 1, SIZE(qs_env%mo_derivs)
1608 CALL dbcsr_release_p(qs_env%mo_derivs(i)%matrix)
1609 END DO
1610 DEALLOCATE (qs_env%mo_derivs)
1611 END IF
1612
1613 CALL cp_fm_release(qs_env%mo_loc_history)
1614
1615 IF (ASSOCIATED(qs_env%rtp)) THEN
1616 CALL rt_prop_release(qs_env%rtp)
1617 DEALLOCATE (qs_env%rtp)
1618 END IF
1619 IF (ASSOCIATED(qs_env%outer_scf_history)) THEN
1620 DEALLOCATE (qs_env%outer_scf_history)
1621 qs_env%outer_scf_ihistory = 0
1622 END IF
1623 IF (ASSOCIATED(qs_env%gradient_history)) &
1624 DEALLOCATE (qs_env%gradient_history)
1625 IF (ASSOCIATED(qs_env%variable_history)) &
1626 DEALLOCATE (qs_env%variable_history)
1627 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1628 IF (ASSOCIATED(qs_env%local_rho_set)) THEN
1629 CALL local_rho_set_release(qs_env%local_rho_set)
1630 END IF
1631 IF (ASSOCIATED(qs_env%hartree_local)) THEN
1632 CALL hartree_local_release(qs_env%hartree_local)
1633 END IF
1634 IF (ASSOCIATED(qs_env%scf_control)) THEN
1635 CALL scf_c_release(qs_env%scf_control)
1636 DEALLOCATE (qs_env%scf_control)
1637 END IF
1638 IF (ASSOCIATED(qs_env%rel_control)) THEN
1639 CALL rel_c_release(qs_env%rel_control)
1640 DEALLOCATE (qs_env%rel_control)
1641 END IF
1642
1643 IF (ASSOCIATED(qs_env%linres_control)) THEN
1644 CALL linres_control_release(qs_env%linres_control)
1645 DEALLOCATE (qs_env%linres_control)
1646 END IF
1647
1648 IF (ASSOCIATED(qs_env%almo_scf_env)) THEN
1649 CALL almo_scf_env_release(qs_env%almo_scf_env)
1650 END IF
1651
1652 IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1653 CALL ls_scf_release(qs_env%ls_scf_env)
1654 END IF
1655 IF (ASSOCIATED(qs_env%molecular_scf_guess_env)) THEN
1656 CALL molecular_scf_guess_env_destroy(qs_env%molecular_scf_guess_env)
1657 DEALLOCATE (qs_env%molecular_scf_guess_env)
1658 END IF
1659
1660 IF (ASSOCIATED(qs_env%transport_env)) THEN
1661 CALL transport_env_release(qs_env%transport_env)
1662 END IF
1663
1664 !Only if do_xas_calculation
1665 IF (ASSOCIATED(qs_env%xas_env)) THEN
1666 CALL xas_env_release(qs_env%xas_env)
1667 DEALLOCATE (qs_env%xas_env)
1668 END IF
1669 IF (ASSOCIATED(qs_env%ewald_env)) THEN
1670 CALL ewald_env_release(qs_env%ewald_env)
1671 DEALLOCATE (qs_env%ewald_env)
1672 END IF
1673 IF (ASSOCIATED(qs_env%ewald_pw)) THEN
1674 CALL ewald_pw_release(qs_env%ewald_pw)
1675 DEALLOCATE (qs_env%ewald_pw)
1676 END IF
1677 IF (ASSOCIATED(qs_env%image_matrix)) THEN
1678 DEALLOCATE (qs_env%image_matrix)
1679 END IF
1680 IF (ASSOCIATED(qs_env%ipiv)) THEN
1681 DEALLOCATE (qs_env%ipiv)
1682 END IF
1683 IF (ASSOCIATED(qs_env%image_coeff)) THEN
1684 DEALLOCATE (qs_env%image_coeff)
1685 END IF
1686 ! ZMP
1687 IF (ASSOCIATED(qs_env%rho_external)) THEN
1688 CALL qs_rho_release(qs_env%rho_external)
1689 DEALLOCATE (qs_env%rho_external)
1690 END IF
1691 IF (ASSOCIATED(qs_env%external_vxc)) THEN
1692 CALL qs_env%external_vxc%release()
1693 DEALLOCATE (qs_env%external_vxc)
1694 END IF
1695 IF (ASSOCIATED(qs_env%mask)) THEN
1696 CALL qs_env%mask%release()
1697 DEALLOCATE (qs_env%mask)
1698 END IF
1699 IF (ASSOCIATED(qs_env%active_space)) THEN
1700 CALL release_active_space_type(qs_env%active_space)
1701 END IF
1702 ! Embedding potentials if provided as input
1703 IF (qs_env%given_embed_pot) THEN
1704 CALL qs_env%embed_pot%release()
1705 DEALLOCATE (qs_env%embed_pot)
1706 IF (ASSOCIATED(qs_env%spin_embed_pot)) THEN
1707 CALL qs_env%spin_embed_pot%release()
1708 DEALLOCATE (qs_env%spin_embed_pot)
1709 END IF
1710 END IF
1711
1712 ! Polarisability tensor
1713 CALL polar_env_release(qs_env%polar_env)
1714
1715 IF (ASSOCIATED(qs_env%qs_charges)) THEN
1716 CALL qs_charges_release(qs_env%qs_charges)
1717 DEALLOCATE (qs_env%qs_charges)
1718 END IF
1719 CALL qs_ks_part_release(qs_env%ks_env)
1720 IF (ASSOCIATED(qs_env%ks_qmmm_env)) THEN
1721 CALL qs_ks_qmmm_release(qs_env%ks_qmmm_env)
1722 DEALLOCATE (qs_env%ks_qmmm_env)
1723 END IF
1724 CALL wfi_release(qs_env%wf_history)
1725 IF (ASSOCIATED(qs_env%scf_env)) THEN
1726 CALL scf_env_release(qs_env%scf_env)
1727 DEALLOCATE (qs_env%scf_env)
1728 END IF
1729 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
1730 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
1731 DEALLOCATE (qs_env%cp_ddapc_env)
1732 END IF
1733 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
1734 CALL efield_berry_release(qs_env%efield)
1735 IF (ASSOCIATED(qs_env%x_data)) THEN
1736 CALL hfx_release(qs_env%x_data)
1737 END IF
1738 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1739 CALL et_coupling_release(qs_env%et_coupling)
1740 END IF
1741 IF (ASSOCIATED(qs_env%dftb_potential)) THEN
1742 CALL qs_dftb_pairpot_release(qs_env%dftb_potential)
1743 END IF
1744 IF (ASSOCIATED(qs_env%se_taper)) THEN
1745 CALL se_taper_release(qs_env%se_taper)
1746 END IF
1747 IF (ASSOCIATED(qs_env%se_store_int_env)) THEN
1748 CALL semi_empirical_si_release(qs_env%se_store_int_env)
1749 END IF
1750 IF (ASSOCIATED(qs_env%se_nddo_mpole)) THEN
1751 CALL nddo_mpole_release(qs_env%se_nddo_mpole)
1752 END IF
1753 IF (ASSOCIATED(qs_env%se_nonbond_env)) THEN
1754 CALL fist_nonbond_env_release(qs_env%se_nonbond_env)
1755 DEALLOCATE (qs_env%se_nonbond_env)
1756 END IF
1757 IF (ASSOCIATED(qs_env%admm_env)) THEN
1758 CALL admm_env_release(qs_env%admm_env)
1759 END IF
1760 IF (ASSOCIATED(qs_env%lri_env)) THEN
1761 CALL lri_env_release(qs_env%lri_env)
1762 DEALLOCATE (qs_env%lri_env)
1763 END IF
1764 IF (ASSOCIATED(qs_env%lri_density)) THEN
1765 CALL lri_density_release(qs_env%lri_density)
1766 DEALLOCATE (qs_env%lri_density)
1767 END IF
1768 IF (ASSOCIATED(qs_env%ec_env)) THEN
1769 CALL ec_env_release(qs_env%ec_env)
1770 END IF
1771 IF (ASSOCIATED(qs_env%exstate_env)) THEN
1772 CALL exstate_release(qs_env%exstate_env)
1773 END IF
1774 IF (ASSOCIATED(qs_env%mp2_env)) THEN
1775 CALL mp2_env_release(qs_env%mp2_env)
1776 DEALLOCATE (qs_env%mp2_env)
1777 NULLIFY (qs_env%mp2_env)
1778 END IF
1779 IF (ASSOCIATED(qs_env%kg_env)) THEN
1780 CALL kg_env_release(qs_env%kg_env)
1781 END IF
1782
1783 ! dispersion
1784 CALL qs_dispersion_release(qs_env%dispersion_env)
1785 ! gCP
1786 IF (ASSOCIATED(qs_env%gcp_env)) THEN
1787 CALL qs_gcp_release(qs_env%gcp_env)
1788 END IF
1789
1790 IF (ASSOCIATED(qs_env%WannierCentres)) THEN
1791 DO i = 1, SIZE(qs_env%WannierCentres)
1792 DEALLOCATE (qs_env%WannierCentres(i)%WannierHamDiag)
1793 DEALLOCATE (qs_env%WannierCentres(i)%centres)
1794 END DO
1795 DEALLOCATE (qs_env%WannierCentres)
1796 END IF
1797 ! Resp charges
1798 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
1799
1800 END SUBROUTINE qs_env_part_release
1801
1802END MODULE qs_environment_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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_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:172
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:131
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:238
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:103
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:121
input_constants::energy_force_run
integer, parameter, public energy_force_run
Definition input_constants.F:121
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:631
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
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:552
lri_environment_types::lri_env_release
subroutine, public lri_env_release(lri_env)
releases the given lri_env
Definition lri_environment_types.F:431
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:404
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:95
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:280
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:129
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:1366
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, 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, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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:1595
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:1351
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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_qmmm_types
Definition qs_ks_qmmm_types.F:13
qs_ks_qmmm_types::qs_ks_qmmm_release
subroutine, public qs_ks_qmmm_release(ks_qmmm_env)
releases the ks_qmmm_env (see doc/ReferenceCounting.html)
Definition qs_ks_qmmm_types.F:68
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_release
subroutine, public qs_ks_release(ks_env)
releases the ks_env (see doc/ReferenceCounting.html)
Definition qs_ks_types.F:724
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_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:567
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_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:330
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:826
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:1296
qs_linres_types::linres_control_release
subroutine, public linres_control_release(linres_control)
...
Definition qs_linres_types.F:379
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:101
qs_matrix_pools::mpools_retain
subroutine, public mpools_retain(mpools)
retains the given qs_matrix_pools_type
Definition qs_matrix_pools.F:86
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:113
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:226
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:155
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:171
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:271
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:630
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:559
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:116
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:53
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:55
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:64
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:126
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:138
lri_environment_types::lri_density_type
Definition lri_environment_types.F:357
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:269
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:317
mscfg_types::molecular_scf_guess_env_type
Definition mscfg_types.F:42
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:52
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:31
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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_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:135
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:68
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:87
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:95
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:122
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:157
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