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qs_ks_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> 11.2002 created [fawzi]
11!> 10.2014 Moved many components from qs_env to here [Ole Schuett]
12!> 11.2014 unified k-point and gamma-point code [Ole Schuett]
13!> \author Fawzi Mohamed
14! **************************************************************************************************
15MODULE qs_ks_types
16 USE atomic_kind_types, ONLY: atomic_kind_type
17 USE atprop_types, ONLY: atprop_type
18 USE cell_types, ONLY: cell_type
19 USE cp_blacs_env, ONLY: cp_blacs_env_release,&
20 cp_blacs_env_type
21 USE cp_control_types, ONLY: dft_control_release,&
22 dft_control_type
23 USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,&
24 dbcsr_distribution_type,&
25 dbcsr_p_type
26 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
27 USE cp_result_types, ONLY: cp_result_type
28 USE cp_subsys_types, ONLY: cp_subsys_type
29 USE distribution_1d_types, ONLY: distribution_1d_type
30 USE distribution_2d_types, ONLY: distribution_2d_release,&
31 distribution_2d_retain,&
32 distribution_2d_type
33 USE kpoint_transitional, ONLY: get_1d_pointer,&
34 get_2d_pointer,&
35 kpoint_transitional_release,&
36 kpoint_transitional_type,&
37 set_1d_pointer,&
38 set_2d_pointer
39 USE kpoint_types, ONLY: kpoint_release,&
40 kpoint_type
41 USE message_passing, ONLY: mp_para_env_release,&
42 mp_para_env_type
43 USE molecule_kind_types, ONLY: molecule_kind_type
44 USE molecule_types, ONLY: molecule_type
45 USE particle_types, ONLY: particle_type
46 USE pw_env_types, ONLY: pw_env_release,&
47 pw_env_retain,&
48 pw_env_type
49 USE pw_types, ONLY: pw_c1d_gs_type,&
50 pw_r3d_rs_type
51 USE qs_energy_types, ONLY: qs_energy_type
52 USE qs_force_types, ONLY: qs_force_type
53 USE qs_kind_types, ONLY: qs_kind_type
54 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
55 release_neighbor_list_sets
56 USE qs_rho_types, ONLY: qs_rho_create,&
57 qs_rho_release,&
58 qs_rho_type
59 USE qs_subsys_types, ONLY: qs_subsys_get,&
60 qs_subsys_release,&
61 qs_subsys_type
62 USE task_list_types, ONLY: deallocate_task_list,&
63 task_list_type
64 USE virial_types, ONLY: virial_type
65#include "./base/base_uses.f90"
66
67 IMPLICIT NONE
68 PRIVATE
69
70 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
71 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_types'
72
73 PUBLIC :: qs_ks_env_type, qs_ks_env_create, qs_ks_did_change
74 PUBLIC :: qs_ks_release, qs_ks_part_release, get_ks_env, set_ks_env
75
76! **************************************************************************************************
77!> \brief calculation environment to calculate the ks matrix,
78!> holds all the needed vars.
79!> assumes that the core hamiltonian and energy are up to date.
80!> \param s_mstruct_changed if the sparsity structure of s in qs_env where this
81!> ks_env lives has changed
82!> \param rho_changed if the rho stored in the qs_env has changed
83!> \param forces_up_to_date if the forces are up to date
84!> \param potential_changed if some external potential changed (such as due to the constraint)
85!>
86!> \param matrix_h core hamiltonian (matrix_h(1)), if needed by the calculation also
87!> its derivatives wrt. x,y, and z (matrix_h(2:4))
88!> \param matrix_ks Khon-Sham matrix (filtered by the structure of S).
89!> with LSD an array with the different orbitals
90!> \param matrix_s the overlap matrix (matrix_s(1)), if needed by the calculation also
91!> its derivatives wrt. x,y, and z (matrix_s(2:4))
92!> \param kinetic kinetic part of h
93!>
94!> \param rho the (old) density, in various representations (ao+grid)
95!> \param rho_xc the (old) soft density, used for the GAPW_XC method only
96!> \param rho_core a grid with the charges of the cores of the atoms in the
97!> reciprocal (g) space
98!> \param vppl a realspace grid with the local pseudopotential
99!> \param vee a realspace grid with the external electrostatic potential
100!>
101!> \param neighbor_list_id the current version of the neighbor_list
102!> \param sab_orb ,sac_ae, sac_ppl, sac_lri, sap_ppnl:
103!> neighbor lists for the calculation of the core Hamiltonian matrix
104!> \param sap_oce: neighbor lists for the calculation of the expansion
105!> coefficients of the local atomic densities rho1_hard and rho1_soft
106!> \param sab_se: neighbor lists for the calculation of the 2 centers
107!> hartree term in semi-empirical methods
108!> \param sac_tbe: neighbor lists for the calculation of the tight binding
109!> Ewald terms (DFTB)
110!> \param sab_core neighbor lists for the calculation of the core interactions
111!> \param sab_xb neighbor lists for the calculation of the XB interactions in xTB
112!> \param sab_xtb_pp neighbor lists for the calculation of the repulsive interactions in xTB
113!> \param sab_xtb_nonbond neighbor lists for the calculation of the nonbonded interactions in xTB
114!> \param sab_all neighbor lists for the calculation of the matrix element of
115!> non-symmetric operators
116!> \param sab_vdw: neighbor lists for the calculation of dispersion interactions
117!> \param sab_scp: neighbor lists for the calculation of self-consistent polarization
118!> \param sab_almo: neighbor lists to create ALMO delocalization template
119!> \param sab_kp: neighbor lists to create kp image cell lists
120!> \param sab_kp_nosym: neighbor lists to create kp image cell lists, non-symmetric
121!> \param sab_cneo: neighbor lists for the calculation of the quantum nuclear core Hamiltonian matrix
122!>
123!> \param kpoints information on the kpoints used
124!> \param subsys the particles, molecules,... of this environment
125!> \param dft_control object that contains the values of various parameters
126!> relevant to a dft calculation
127!> \param distribution_2d: distribution of the atom pairs between the processors
128!>
129!> \par History
130!> 04.2002 created [fawzi]
131!> 10.2002 introduced pools, uses updated rho as input,
132!> removed most temporary variables, renamed may vars,
133!> began conversion to LSD [fawzi]
134!> 10.2014 Moved many components from qs_env here [Ole Schuett]
135!> \author Fawzi Mohamed
136! **************************************************************************************************
137 TYPE qs_ks_env_type
138 PRIVATE
139 LOGICAL :: s_mstruct_changed = .true., &
140 rho_changed = .true., &
141 potential_changed = .true., &
142 forces_up_to_date = .false., &
143 complex_ks = .false., &
144 exc_accint = .false.
145 INTEGER :: n_evals = 0
146
147 ! hartree is supposed to contain the hartree potential (for cube output)
148 ! ugly to keep it always around only for a cube output...
149 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace => null()
150
151 TYPE(kpoint_transitional_type) :: matrix_ks, &
152 matrix_s, &
153 kinetic, &
154 matrix_h, &
155 matrix_w, &
156 matrix_vxc, &
157 matrix_s_ri_aux, &
158 matrix_ks_im, &
159 matrix_h_im
160
161 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_mp2 => null(), &
162 matrix_p_mp2_admm => null(), &
163 matrix_vhxc => null()
164
165 TYPE(qs_rho_type), POINTER :: rho => null(), &
166 rho_xc => null()
167
168 TYPE(pw_r3d_rs_type), POINTER :: vppl => null(), &
169 rho_nlcc => null()
170 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g => null()
171
172 TYPE(pw_r3d_rs_type), POINTER :: xcint_weights => null()
173
174 TYPE(pw_c1d_gs_type), POINTER :: rho_core => null()
175 TYPE(pw_r3d_rs_type), POINTER :: vee => null()
176
177 INTEGER :: neighbor_list_id = -1
178 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => null(), &
179 sac_ae => null(), &
180 sac_ppl => null(), &
181 sac_lri => null(), &
182 sap_ppnl => null(), &
183 sap_oce => null(), &
184 sab_se => null(), &
185 sab_vdw => null(), &
186 sab_scp => null(), &
187 sab_tbe => null(), &
188 sab_xtbe => null(), &
189 sab_core => null(), &
190 sab_xb => null(), &
191 sab_xtb_pp => null(), &
192 sab_xtb_nonbond => null(), &
193 sab_all => null(), &
194 sab_lrc => null(), &
195 sab_almo => null(), &
196 sab_kp => null(), &
197 sab_kp_nosym => null(), &
198 sab_cneo => null()
199
200 TYPE(task_list_type), POINTER :: task_list => null()
201 TYPE(task_list_type), POINTER :: task_list_soft => null()
202
203 TYPE(kpoint_type), POINTER :: kpoints => null()
204 TYPE(qs_subsys_type), POINTER :: subsys => null()
205 TYPE(dft_control_type), POINTER :: dft_control => null()
206 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
207 TYPE(distribution_2d_type), POINTER :: distribution_2d => null()
208 TYPE(pw_env_type), POINTER :: pw_env => null()
209 TYPE(mp_para_env_type), POINTER :: para_env => null()
210 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
211 END TYPE qs_ks_env_type
212
213CONTAINS
214
215! **************************************************************************************************
216!> \brief Allocates a new instance of ks_env.
217!> \param ks_env ...
218!> \author Ole Schuett
219! **************************************************************************************************
220 SUBROUTINE qs_ks_env_create(ks_env)
221 TYPE(qs_ks_env_type), INTENT(OUT) :: ks_env
222
223 ALLOCATE (ks_env%rho)
224 CALL qs_rho_create(ks_env%rho)
225 ALLOCATE (ks_env%rho_xc)
226 CALL qs_rho_create(ks_env%rho_xc)
227 END SUBROUTINE qs_ks_env_create
228
229! **************************************************************************************************
230!> \brief ...
231!> \param ks_env ...
232!> \param v_hartree_rspace ...
233!> \param s_mstruct_changed ...
234!> \param rho_changed ...
235!> \param exc_accint ...
236!> \param potential_changed ...
237!> \param forces_up_to_date ...
238!> \param complex_ks ...
239!> \param matrix_h ...
240!> \param matrix_h_im ...
241!> \param matrix_ks ...
242!> \param matrix_ks_im ...
243!> \param matrix_vxc ...
244!> \param kinetic ...
245!> \param matrix_s ...
246!> \param matrix_s_RI_aux ...
247!> \param matrix_w ...
248!> \param matrix_p_mp2 ...
249!> \param matrix_p_mp2_admm ...
250!> \param matrix_vhxc ...
251!> \param matrix_h_kp ...
252!> \param matrix_h_im_kp ...
253!> \param matrix_ks_kp ...
254!> \param matrix_vxc_kp ...
255!> \param kinetic_kp ...
256!> \param matrix_s_kp ...
257!> \param matrix_w_kp ...
258!> \param matrix_s_RI_aux_kp ...
259!> \param matrix_ks_im_kp ...
260!> \param rho ...
261!> \param rho_xc ...
262!> \param vppl ...
263!> \param xcint_weights ...
264!> \param rho_core ...
265!> \param rho_nlcc ...
266!> \param rho_nlcc_g ...
267!> \param vee ...
268!> \param neighbor_list_id ...
269!> \param sab_orb ...
270!> \param sab_all ...
271!> \param sac_ae ...
272!> \param sac_ppl ...
273!> \param sac_lri ...
274!> \param sap_ppnl ...
275!> \param sap_oce ...
276!> \param sab_lrc ...
277!> \param sab_se ...
278!> \param sab_xtbe ...
279!> \param sab_tbe ...
280!> \param sab_core ...
281!> \param sab_xb ...
282!> \param sab_xtb_pp ...
283!> \param sab_xtb_nonbond ...
284!> \param sab_vdw ...
285!> \param sab_scp ...
286!> \param sab_almo ...
287!> \param sab_kp ...
288!> \param sab_kp_nosym ...
289!> \param sab_cneo ...
290!> \param task_list ...
291!> \param task_list_soft ...
292!> \param kpoints ...
293!> \param do_kpoints ...
294!> \param atomic_kind_set ...
295!> \param qs_kind_set ...
296!> \param cell ...
297!> \param cell_ref ...
298!> \param use_ref_cell ...
299!> \param particle_set ...
300!> \param energy ...
301!> \param force ...
302!> \param local_particles ...
303!> \param local_molecules ...
304!> \param molecule_kind_set ...
305!> \param molecule_set ...
306!> \param subsys ...
307!> \param cp_subsys ...
308!> \param virial ...
309!> \param results ...
310!> \param atprop ...
311!> \param nkind ...
312!> \param natom ...
313!> \param dft_control ...
314!> \param dbcsr_dist ...
315!> \param distribution_2d ...
316!> \param pw_env ...
317!> \param para_env ...
318!> \param blacs_env ...
319!> \param nelectron_total ...
320!> \param nelectron_spin ...
321! **************************************************************************************************
322 SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, &
323 s_mstruct_changed, rho_changed, exc_accint, &
324 potential_changed, forces_up_to_date, complex_ks, &
325 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
326 kinetic, matrix_s, &
327 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, &
328 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
329 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
330 rho, rho_xc, &
331 vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, &
332 neighbor_list_id, &
333 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
334 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, &
335 sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, &
336 task_list, task_list_soft, &
337 kpoints, do_kpoints, &
338 atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, &
339 particle_set, energy, force, local_particles, local_molecules, &
340 molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, &
341 nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, &
342 para_env, blacs_env, nelectron_total, nelectron_spin)
343
344 TYPE(qs_ks_env_type), INTENT(IN) :: ks_env
345 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
346 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
347 exc_accint, potential_changed, &
348 forces_up_to_date, complex_ks
349 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
350 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
351 matrix_p_mp2_admm, matrix_vhxc
352 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
353 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
354 matrix_ks_im_kp
355 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
356 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl, xcint_weights
357 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
358 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
359 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
360 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
361 INTEGER, OPTIONAL :: neighbor_list_id
362 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
363 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
364 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, &
365 sab_cneo
366 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
367 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
368 LOGICAL, OPTIONAL :: do_kpoints
369 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
370 POINTER :: atomic_kind_set
371 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
372 POINTER :: qs_kind_set
373 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
374 LOGICAL, OPTIONAL :: use_ref_cell
375 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
376 POINTER :: particle_set
377 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
378 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
379 POINTER :: force
380 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
381 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
382 POINTER :: molecule_kind_set
383 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
384 POINTER :: molecule_set
385 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
386 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
387 TYPE(virial_type), OPTIONAL, POINTER :: virial
388 TYPE(cp_result_type), OPTIONAL, POINTER :: results
389 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
390 INTEGER, OPTIONAL :: nkind, natom
391 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
392 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
393 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
394 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
395 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
396 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
397 INTEGER, OPTIONAL :: nelectron_total
398 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
399
400 IF (.NOT. ASSOCIATED(ks_env%subsys)) cpabort("get_ks_env: subsys not associated")
401
402 IF (PRESENT(s_mstruct_changed)) s_mstruct_changed = ks_env%s_mstruct_changed
403 IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed
404 IF (PRESENT(potential_changed)) potential_changed = ks_env%potential_changed
405 IF (PRESENT(forces_up_to_date)) forces_up_to_date = ks_env%forces_up_to_date
406 IF (PRESENT(complex_ks)) complex_ks = ks_env%complex_ks
407 IF (PRESENT(exc_accint)) exc_accint = ks_env%exc_accint
408 IF (PRESENT(v_hartree_rspace)) v_hartree_rspace => ks_env%v_hartree_rspace
409
410 IF (PRESENT(matrix_ks)) matrix_ks => get_1d_pointer(ks_env%matrix_ks)
411 IF (PRESENT(matrix_s)) matrix_s => get_1d_pointer(ks_env%matrix_s)
412 IF (PRESENT(matrix_s_ri_aux)) matrix_s_ri_aux => get_1d_pointer(ks_env%matrix_s_RI_aux)
413 IF (PRESENT(kinetic)) kinetic => get_1d_pointer(ks_env%kinetic)
414 IF (PRESENT(matrix_h)) matrix_h => get_1d_pointer(ks_env%matrix_h)
415 IF (PRESENT(matrix_h_im)) matrix_h_im => get_1d_pointer(ks_env%matrix_h_im)
416 IF (PRESENT(matrix_w)) matrix_w => get_1d_pointer(ks_env%matrix_w)
417 IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
418
419 IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
420 IF (PRESENT(matrix_ks_im_kp)) matrix_ks_im_kp => get_2d_pointer(ks_env%matrix_ks_im)
421 IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s)
422 IF (PRESENT(matrix_s_ri_aux_kp)) matrix_s_ri_aux_kp => get_2d_pointer(ks_env%matrix_s_RI_aux)
423 IF (PRESENT(matrix_w_kp)) matrix_w_kp => get_2d_pointer(ks_env%matrix_w)
424 IF (PRESENT(kinetic_kp)) kinetic_kp => get_2d_pointer(ks_env%kinetic)
425 IF (PRESENT(matrix_h_kp)) matrix_h_kp => get_2d_pointer(ks_env%matrix_h)
426 IF (PRESENT(matrix_h_im_kp)) matrix_h_im_kp => get_2d_pointer(ks_env%matrix_h_im)
427 IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
428 IF (PRESENT(matrix_ks_im)) matrix_ks_im => get_1d_pointer(ks_env%matrix_ks_im)
429
430 IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
431 IF (PRESENT(matrix_p_mp2_admm)) matrix_p_mp2_admm => ks_env%matrix_p_mp2_admm
432 IF (PRESENT(matrix_vhxc)) matrix_vhxc => ks_env%matrix_vhxc
433 IF (PRESENT(rho)) rho => ks_env%rho
434 IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
435 IF (PRESENT(xcint_weights)) xcint_weights => ks_env%xcint_weights
436 IF (PRESENT(rho_core)) rho_core => ks_env%rho_core
437 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
438 IF (PRESENT(rho_nlcc_g)) rho_nlcc_g => ks_env%rho_nlcc_g
439 IF (PRESENT(vppl)) vppl => ks_env%vppl
440 IF (PRESENT(vee)) vee => ks_env%vee
441
442 IF (PRESENT(neighbor_list_id)) neighbor_list_id = ks_env%neighbor_list_id
443 IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb
444 IF (PRESENT(sab_all)) sab_all => ks_env%sab_all
445 IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw
446 IF (PRESENT(sab_scp)) sab_scp => ks_env%sab_scp
447 IF (PRESENT(sac_ae)) sac_ae => ks_env%sac_ae
448 IF (PRESENT(sac_ppl)) sac_ppl => ks_env%sac_ppl
449 IF (PRESENT(sac_lri)) sac_lri => ks_env%sac_lri
450 IF (PRESENT(sap_ppnl)) sap_ppnl => ks_env%sap_ppnl
451 IF (PRESENT(sap_oce)) sap_oce => ks_env%sap_oce
452 IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
453 IF (PRESENT(sab_lrc)) sab_lrc => ks_env%sab_lrc
454 IF (PRESENT(sab_tbe)) sab_tbe => ks_env%sab_tbe
455 IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe
456 IF (PRESENT(sab_core)) sab_core => ks_env%sab_core
457 IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
458 IF (PRESENT(sab_xtb_pp)) sab_xtb_pp => ks_env%sab_xtb_pp
459 IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond
460 IF (PRESENT(sab_almo)) sab_almo => ks_env%sab_almo
461 IF (PRESENT(sab_kp)) sab_kp => ks_env%sab_kp
462 IF (PRESENT(sab_kp_nosym)) sab_kp_nosym => ks_env%sab_kp_nosym
463 IF (PRESENT(sab_cneo)) sab_cneo => ks_env%sab_cneo
464 IF (PRESENT(dft_control)) dft_control => ks_env%dft_control
465 IF (PRESENT(dbcsr_dist)) dbcsr_dist => ks_env%dbcsr_dist
466 IF (PRESENT(distribution_2d)) distribution_2d => ks_env%distribution_2d
467 IF (PRESENT(pw_env)) pw_env => ks_env%pw_env
468 IF (PRESENT(para_env)) para_env => ks_env%para_env
469 IF (PRESENT(blacs_env)) blacs_env => ks_env%blacs_env
470
471 IF (PRESENT(task_list)) task_list => ks_env%task_list
472 IF (PRESENT(task_list_soft)) task_list_soft => ks_env%task_list_soft
473
474 IF (PRESENT(kpoints)) kpoints => ks_env%kpoints
475 IF (PRESENT(do_kpoints)) THEN
476 do_kpoints = (ks_env%kpoints%nkp > 0)
477 END IF
478
479 IF (PRESENT(subsys)) subsys => ks_env%subsys
480 CALL qs_subsys_get(ks_env%subsys, &
481 local_molecules=local_molecules, &
482 local_particles=local_particles, &
483 atprop=atprop, &
484 virial=virial, &
485 results=results, &
486 cell=cell, &
487 cell_ref=cell_ref, &
488 use_ref_cell=use_ref_cell, &
489 energy=energy, &
490 force=force, &
491 qs_kind_set=qs_kind_set, &
492 cp_subsys=cp_subsys, &
493 atomic_kind_set=atomic_kind_set, &
494 particle_set=particle_set, &
495 molecule_kind_set=molecule_kind_set, &
496 molecule_set=molecule_set, &
497 natom=natom, &
498 nkind=nkind, &
499 nelectron_total=nelectron_total, &
500 nelectron_spin=nelectron_spin)
501
502 END SUBROUTINE get_ks_env
503
504! **************************************************************************************************
505!> \brief ...
506!> \param ks_env ...
507!> \param v_hartree_rspace ...
508!> \param s_mstruct_changed ...
509!> \param rho_changed ...
510!> \param exc_accint ...
511!> \param potential_changed ...
512!> \param forces_up_to_date ...
513!> \param complex_ks ...
514!> \param matrix_h ...
515!> \param matrix_h_im ...
516!> \param matrix_ks ...
517!> \param matrix_ks_im ...
518!> \param matrix_vxc ...
519!> \param kinetic ...
520!> \param matrix_s ...
521!> \param matrix_s_RI_aux ...
522!> \param matrix_w ...
523!> \param matrix_p_mp2 ...
524!> \param matrix_p_mp2_admm ...
525!> \param matrix_vhxc ...
526!> \param matrix_h_kp ...
527!> \param matrix_h_im_kp ...
528!> \param matrix_ks_kp ...
529!> \param matrix_vxc_kp ...
530!> \param kinetic_kp ...
531!> \param matrix_s_kp ...
532!> \param matrix_w_kp ...
533!> \param matrix_s_RI_aux_kp ...
534!> \param matrix_ks_im_kp ...
535!> \param vppl ...
536!> \param xcint_weights ...
537!> \param rho_core ...
538!> \param rho_nlcc ...
539!> \param rho_nlcc_g ...
540!> \param vee ...
541!> \param neighbor_list_id ...
542!> \param kpoints ...
543!> \param sab_orb ...
544!> \param sab_all ...
545!> \param sac_ae ...
546!> \param sac_ppl ...
547!> \param sac_lri ...
548!> \param sap_ppnl ...
549!> \param sap_oce ...
550!> \param sab_lrc ...
551!> \param sab_se ...
552!> \param sab_xtbe ...
553!> \param sab_tbe ...
554!> \param sab_core ...
555!> \param sab_xb ...
556!> \param sab_xtb_pp ...
557!> \param sab_xtb_nonbond ...
558!> \param sab_vdw ...
559!> \param sab_scp ...
560!> \param sab_almo ...
561!> \param sab_kp ...
562!> \param sab_kp_nosym ...
563!> \param sab_cneo ...
564!> \param task_list ...
565!> \param task_list_soft ...
566!> \param subsys ...
567!> \param dft_control ...
568!> \param dbcsr_dist ...
569!> \param distribution_2d ...
570!> \param pw_env ...
571!> \param para_env ...
572!> \param blacs_env ...
573! **************************************************************************************************
574 SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, &
575 s_mstruct_changed, rho_changed, exc_accint, &
576 potential_changed, forces_up_to_date, complex_ks, &
577 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
578 kinetic, matrix_s, &
579 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, &
580 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
581 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
582 vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, &
583 neighbor_list_id, &
584 kpoints, &
585 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
586 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, &
587 sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, &
588 task_list, task_list_soft, &
589 subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, &
590 para_env, blacs_env)
591
592 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
593 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
594 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
595 exc_accint, potential_changed, &
596 forces_up_to_date, complex_ks
597 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
598 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
599 matrix_p_mp2_admm, matrix_vhxc
600 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
601 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
602 matrix_ks_im_kp
603 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl, xcint_weights
604 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
605 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
606 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
607 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
608 INTEGER, OPTIONAL :: neighbor_list_id
609 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
610 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
611 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
612 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, &
613 sab_cneo
614 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
615 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
616 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
617 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
618 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
619 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
620 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
621 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
622
623 IF (PRESENT(s_mstruct_changed)) ks_env%s_mstruct_changed = s_mstruct_changed
624 IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed
625 IF (PRESENT(potential_changed)) ks_env%potential_changed = potential_changed
626 IF (PRESENT(forces_up_to_date)) ks_env%forces_up_to_date = forces_up_to_date
627 IF (PRESENT(complex_ks)) ks_env%complex_ks = complex_ks
628 IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) THEN
629 ks_env%forces_up_to_date = .false.
630 END IF
631 IF (PRESENT(exc_accint)) ks_env%exc_accint = exc_accint
632 IF (PRESENT(v_hartree_rspace)) ks_env%v_hartree_rspace => v_hartree_rspace
633
634 IF (PRESENT(matrix_h)) CALL set_1d_pointer(ks_env%matrix_h, matrix_h)
635 IF (PRESENT(matrix_h_kp)) CALL set_2d_pointer(ks_env%matrix_h, matrix_h_kp)
636
637 IF (PRESENT(matrix_h_im)) CALL set_1d_pointer(ks_env%matrix_h_im, matrix_h_im)
638 IF (PRESENT(matrix_h_im_kp)) CALL set_2d_pointer(ks_env%matrix_h_im, matrix_h_im_kp)
639
640 IF (PRESENT(matrix_ks)) CALL set_1d_pointer(ks_env%matrix_ks, matrix_ks)
641 IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
642
643 IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
644 IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
645
646 IF (PRESENT(matrix_s)) CALL set_1d_pointer(ks_env%matrix_s, matrix_s)
647 IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
648
649 IF (PRESENT(kinetic)) CALL set_1d_pointer(ks_env%kinetic, kinetic)
650 IF (PRESENT(kinetic_kp)) CALL set_2d_pointer(ks_env%kinetic, kinetic_kp)
651
652 IF (PRESENT(matrix_w)) CALL set_1d_pointer(ks_env%matrix_w, matrix_w)
653 IF (PRESENT(matrix_w_kp)) CALL set_2d_pointer(ks_env%matrix_w, matrix_w_kp)
654
655 IF (PRESENT(matrix_s_ri_aux)) CALL set_1d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux)
656 IF (PRESENT(matrix_s_ri_aux_kp)) CALL set_2d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux_kp)
657
658 IF (PRESENT(matrix_ks_im)) CALL set_1d_pointer(ks_env%matrix_ks_im, matrix_ks_im)
659 IF (PRESENT(matrix_ks_im_kp)) CALL set_2d_pointer(ks_env%matrix_ks_im, matrix_ks_im_kp)
660
661 IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
662 IF (PRESENT(matrix_p_mp2_admm)) ks_env%matrix_p_mp2_admm => matrix_p_mp2_admm
663 IF (PRESENT(matrix_vhxc)) ks_env%matrix_vhxc => matrix_vhxc
664 IF (PRESENT(xcint_weights)) ks_env%xcint_weights => xcint_weights
665 IF (PRESENT(rho_core)) ks_env%rho_core => rho_core
666 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
667 IF (PRESENT(rho_nlcc_g)) ks_env%rho_nlcc_g => rho_nlcc_g
668 IF (PRESENT(vppl)) ks_env%vppl => vppl
669 IF (PRESENT(vee)) ks_env%vee => vee
670
671 IF (PRESENT(neighbor_list_id)) ks_env%neighbor_list_id = neighbor_list_id
672 IF (PRESENT(kpoints)) ks_env%kpoints => kpoints
673 IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb
674 IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw
675 IF (PRESENT(sab_scp)) ks_env%sab_scp => sab_scp
676 IF (PRESENT(sab_all)) ks_env%sab_all => sab_all
677 IF (PRESENT(sac_ae)) ks_env%sac_ae => sac_ae
678 IF (PRESENT(sac_ppl)) ks_env%sac_ppl => sac_ppl
679 IF (PRESENT(sac_lri)) ks_env%sac_lri => sac_lri
680 IF (PRESENT(sap_ppnl)) ks_env%sap_ppnl => sap_ppnl
681 IF (PRESENT(sap_oce)) ks_env%sap_oce => sap_oce
682 IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
683 IF (PRESENT(sab_lrc)) ks_env%sab_lrc => sab_lrc
684 IF (PRESENT(sab_tbe)) ks_env%sab_tbe => sab_tbe
685 IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe
686 IF (PRESENT(sab_core)) ks_env%sab_core => sab_core
687 IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
688 IF (PRESENT(sab_xtb_pp)) ks_env%sab_xtb_pp => sab_xtb_pp
689 IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond
690 IF (PRESENT(sab_almo)) ks_env%sab_almo => sab_almo
691 IF (PRESENT(sab_kp)) ks_env%sab_kp => sab_kp
692 IF (PRESENT(sab_kp_nosym)) ks_env%sab_kp_nosym => sab_kp_nosym
693 IF (PRESENT(sab_cneo)) ks_env%sab_cneo => sab_cneo
694
695 IF (PRESENT(task_list)) ks_env%task_list => task_list
696 IF (PRESENT(task_list_soft)) ks_env%task_list_soft => task_list_soft
697
698 IF (PRESENT(subsys)) THEN
699 IF (ASSOCIATED(ks_env%subsys)) THEN
700 IF (ASSOCIATED(ks_env%subsys, subsys)) THEN
701 CALL qs_subsys_release(ks_env%subsys)
702 DEALLOCATE (ks_env%subsys)
703 END IF
704 END IF
705 ks_env%subsys => subsys
706 END IF
707 IF (PRESENT(dft_control)) THEN
708 IF (ASSOCIATED(ks_env%dft_control)) THEN
709 IF (.NOT. ASSOCIATED(ks_env%dft_control, dft_control)) THEN
710 CALL dft_control_release(ks_env%dft_control)
711 DEALLOCATE (ks_env%dft_control)
712 END IF
713 END IF
714 ks_env%dft_control => dft_control
715 END IF
716 IF (PRESENT(dbcsr_dist)) THEN
717 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
718 IF (.NOT. ASSOCIATED(ks_env%dbcsr_dist, dbcsr_dist)) THEN
719 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
720 DEALLOCATE (ks_env%dbcsr_dist)
721 END IF
722 END IF
723 ks_env%dbcsr_dist => dbcsr_dist
724 END IF
725 IF (PRESENT(distribution_2d)) THEN
726 CALL distribution_2d_retain(distribution_2d)
727 CALL distribution_2d_release(ks_env%distribution_2d)
728 ks_env%distribution_2d => distribution_2d
729 END IF
730 IF (PRESENT(pw_env)) THEN
731 CALL pw_env_retain(pw_env)
732 CALL pw_env_release(ks_env%pw_env)
733 ks_env%pw_env => pw_env
734 END IF
735 IF (PRESENT(para_env)) THEN
736 CALL para_env%retain()
737 CALL mp_para_env_release(ks_env%para_env)
738 ks_env%para_env => para_env
739 END IF
740 IF (PRESENT(blacs_env)) THEN
741 CALL blacs_env%retain()
742 CALL cp_blacs_env_release(ks_env%blacs_env)
743 ks_env%blacs_env => blacs_env
744 END IF
745 END SUBROUTINE set_ks_env
746
747! **************************************************************************************************
748!> \brief releases the ks_env (see doc/ReferenceCounting.html)
749!> \param ks_env the ks_env to be released
750!> \par History
751!> 05.2002 created [fawzi]
752!> \author Fawzi Mohamed
753! **************************************************************************************************
754 SUBROUTINE qs_ks_release(ks_env)
755 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
756
757 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
758 CALL ks_env%v_hartree_rspace%release()
759 DEALLOCATE (ks_env%v_hartree_rspace)
760 END IF
761
762 CALL kpoint_transitional_release(ks_env%matrix_ks)
763 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
764 CALL kpoint_transitional_release(ks_env%matrix_h)
765 CALL kpoint_transitional_release(ks_env%matrix_h_im)
766 CALL kpoint_transitional_release(ks_env%matrix_vxc)
767 CALL kpoint_transitional_release(ks_env%matrix_s)
768 CALL kpoint_transitional_release(ks_env%matrix_w)
769 CALL kpoint_transitional_release(ks_env%kinetic)
770 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
771
772 IF (ASSOCIATED(ks_env%matrix_p_mp2)) THEN
773 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
774 END IF
775 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) THEN
776 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
777 END IF
778 IF (ASSOCIATED(ks_env%matrix_vhxc)) THEN
779 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_vhxc)
780 END IF
781 IF (ASSOCIATED(ks_env%rho)) THEN
782 CALL qs_rho_release(ks_env%rho)
783 DEALLOCATE (ks_env%rho)
784 END IF
785 IF (ASSOCIATED(ks_env%rho_xc)) THEN
786 CALL qs_rho_release(ks_env%rho_xc)
787 DEALLOCATE (ks_env%rho_xc)
788 END IF
789 IF (ASSOCIATED(ks_env%distribution_2d)) THEN
790 CALL distribution_2d_release(ks_env%distribution_2d)
791 END IF
792 IF (ASSOCIATED(ks_env%task_list)) THEN
793 CALL deallocate_task_list(ks_env%task_list)
794 END IF
795 IF (ASSOCIATED(ks_env%task_list_soft)) THEN
796 CALL deallocate_task_list(ks_env%task_list_soft)
797 END IF
798
799 IF (ASSOCIATED(ks_env%xcint_weights)) THEN
800 CALL ks_env%xcint_weights%release()
801 DEALLOCATE (ks_env%xcint_weights)
802 END IF
803 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
804 CALL ks_env%rho_nlcc_g%release()
805 DEALLOCATE (ks_env%rho_nlcc_g)
806 END IF
807 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
808 CALL ks_env%rho_nlcc%release()
809 DEALLOCATE (ks_env%rho_nlcc)
810 END IF
811 IF (ASSOCIATED(ks_env%rho_core)) THEN
812 CALL ks_env%rho_core%release()
813 DEALLOCATE (ks_env%rho_core)
814 END IF
815 IF (ASSOCIATED(ks_env%vppl)) THEN
816 CALL ks_env%vppl%release()
817 DEALLOCATE (ks_env%vppl)
818 END IF
819 IF (ASSOCIATED(ks_env%vee)) THEN
820 CALL ks_env%vee%release()
821 DEALLOCATE (ks_env%vee)
822 END IF
823 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
824 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
825 DEALLOCATE (ks_env%dbcsr_dist)
826 END IF
827
828 CALL release_neighbor_list_sets(ks_env%sab_orb)
829 CALL release_neighbor_list_sets(ks_env%sac_ae)
830 CALL release_neighbor_list_sets(ks_env%sac_ppl)
831 CALL release_neighbor_list_sets(ks_env%sac_lri)
832 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
833 CALL release_neighbor_list_sets(ks_env%sap_oce)
834 CALL release_neighbor_list_sets(ks_env%sab_se)
835 CALL release_neighbor_list_sets(ks_env%sab_vdw)
836 CALL release_neighbor_list_sets(ks_env%sab_scp)
837 CALL release_neighbor_list_sets(ks_env%sab_tbe)
838 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
839 CALL release_neighbor_list_sets(ks_env%sab_core)
840 CALL release_neighbor_list_sets(ks_env%sab_xb)
841 CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
842 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
843 CALL release_neighbor_list_sets(ks_env%sab_all)
844 CALL release_neighbor_list_sets(ks_env%sab_lrc)
845 CALL release_neighbor_list_sets(ks_env%sab_almo)
846 CALL release_neighbor_list_sets(ks_env%sab_kp)
847 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
848 CALL release_neighbor_list_sets(ks_env%sab_cneo)
849 IF (ASSOCIATED(ks_env%dft_control)) THEN
850 CALL dft_control_release(ks_env%dft_control)
851 DEALLOCATE (ks_env%dft_control)
852 END IF
853 CALL kpoint_release(ks_env%kpoints)
854 IF (ASSOCIATED(ks_env%subsys)) THEN
855 CALL qs_subsys_release(ks_env%subsys)
856 DEALLOCATE (ks_env%subsys)
857 END IF
858 CALL pw_env_release(ks_env%pw_env)
859 CALL mp_para_env_release(ks_env%para_env)
860 CALL cp_blacs_env_release(ks_env%blacs_env)
861
862 END SUBROUTINE qs_ks_release
863
864! **************************************************************************************************
865!> \brief releases part of the ks_env
866!> \param ks_env the ks_env to be released
867!> \par History
868!> 04.2022 created [JGH]
869! **************************************************************************************************
870 SUBROUTINE qs_ks_part_release(ks_env)
871 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
872
873 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
874 CALL ks_env%v_hartree_rspace%release()
875 DEALLOCATE (ks_env%v_hartree_rspace)
876 END IF
877
878 CALL kpoint_transitional_release(ks_env%matrix_h)
879 CALL kpoint_transitional_release(ks_env%matrix_h_im)
880 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
881 CALL kpoint_transitional_release(ks_env%matrix_vxc)
882 CALL kpoint_transitional_release(ks_env%matrix_w)
883 CALL kpoint_transitional_release(ks_env%kinetic)
884 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
885
886 IF (ASSOCIATED(ks_env%matrix_p_mp2)) THEN
887 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
888 END IF
889 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) THEN
890 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
891 END IF
892 IF (ASSOCIATED(ks_env%matrix_vhxc)) THEN
893 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_vhxc)
894 END IF
895 IF (ASSOCIATED(ks_env%rho)) THEN
896 CALL qs_rho_release(ks_env%rho)
897 DEALLOCATE (ks_env%rho)
898 END IF
899 IF (ASSOCIATED(ks_env%rho_xc)) THEN
900 CALL qs_rho_release(ks_env%rho_xc)
901 DEALLOCATE (ks_env%rho_xc)
902 END IF
903 IF (ASSOCIATED(ks_env%task_list)) THEN
904 CALL deallocate_task_list(ks_env%task_list)
905 END IF
906 IF (ASSOCIATED(ks_env%task_list_soft)) THEN
907 CALL deallocate_task_list(ks_env%task_list_soft)
908 END IF
909
910 IF (ASSOCIATED(ks_env%xcint_weights)) THEN
911 CALL ks_env%xcint_weights%release()
912 DEALLOCATE (ks_env%xcint_weights)
913 END IF
914 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
915 CALL ks_env%rho_nlcc_g%release()
916 DEALLOCATE (ks_env%rho_nlcc_g)
917 END IF
918 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
919 CALL ks_env%rho_nlcc%release()
920 DEALLOCATE (ks_env%rho_nlcc)
921 END IF
922 IF (ASSOCIATED(ks_env%rho_core)) THEN
923 CALL ks_env%rho_core%release()
924 DEALLOCATE (ks_env%rho_core)
925 END IF
926 IF (ASSOCIATED(ks_env%vppl)) THEN
927 CALL ks_env%vppl%release()
928 DEALLOCATE (ks_env%vppl)
929 END IF
930 IF (ASSOCIATED(ks_env%vee)) THEN
931 CALL ks_env%vee%release()
932 DEALLOCATE (ks_env%vee)
933 END IF
934
935 CALL release_neighbor_list_sets(ks_env%sac_ae)
936 CALL release_neighbor_list_sets(ks_env%sac_ppl)
937 CALL release_neighbor_list_sets(ks_env%sac_lri)
938 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
939 CALL release_neighbor_list_sets(ks_env%sap_oce)
940 CALL release_neighbor_list_sets(ks_env%sab_se)
941 CALL release_neighbor_list_sets(ks_env%sab_vdw)
942 CALL release_neighbor_list_sets(ks_env%sab_scp)
943 CALL release_neighbor_list_sets(ks_env%sab_tbe)
944 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
945 CALL release_neighbor_list_sets(ks_env%sab_core)
946 CALL release_neighbor_list_sets(ks_env%sab_xb)
947 CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
948 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
949 CALL release_neighbor_list_sets(ks_env%sab_all)
950 CALL release_neighbor_list_sets(ks_env%sab_lrc)
951 CALL release_neighbor_list_sets(ks_env%sab_almo)
952 CALL release_neighbor_list_sets(ks_env%sab_kp)
953 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
954 CALL release_neighbor_list_sets(ks_env%sab_cneo)
955 CALL kpoint_release(ks_env%kpoints)
956 CALL pw_env_release(ks_env%pw_env, ks_env%para_env)
957 END SUBROUTINE qs_ks_part_release
958
959! **************************************************************************************************
960!> \brief tells that some of the things relevant to the ks calculation
961!> did change. has to be called when changes happen otherwise
962!> the calculation will give wrong results.
963!> \param ks_env the environment that is informed about the changes
964!> \param s_mstruct_changed if true it means that the structure of the
965!> overlap matrix has changed
966!> (atoms have moved)
967!> \param rho_changed if true it means that the density has changed
968!> \param potential_changed ...
969!> \param full_reset if true everything has changed
970!> \par History
971!> 4.2002 created [fawzi]
972!> 12.2014 moved from qs_ks_methods, added deallocation of KS-matrices [Ole Schuett]
973!> \author Fawzi Mohamed
974! **************************************************************************************************
975 SUBROUTINE qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, &
976 potential_changed, full_reset)
977 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
978 LOGICAL, INTENT(in), OPTIONAL :: s_mstruct_changed, rho_changed, &
979 potential_changed, full_reset
980
981 CHARACTER(len=*), PARAMETER :: routinen = 'qs_ks_did_change'
982
983 INTEGER :: handle
984 LOGICAL :: my_mstruct_chg
985
986 CALL timeset(routinen, handle)
987 my_mstruct_chg = .false.
988
989 IF (PRESENT(rho_changed)) THEN
990 IF (rho_changed) ks_env%rho_changed = .true.
991 END IF
992
993 IF (PRESENT(potential_changed)) THEN
994 IF (potential_changed) ks_env%potential_changed = .true.
995 END IF
996
997 IF (PRESENT(s_mstruct_changed)) THEN
998 IF (s_mstruct_changed) my_mstruct_chg = .true.
999 END IF
1000
1001 IF (PRESENT(full_reset)) THEN
1002 IF (full_reset) THEN
1003 ks_env%potential_changed = .true.
1004 my_mstruct_chg = .true.
1005 END IF
1006 END IF
1007
1008 IF (my_mstruct_chg) THEN
1009 ks_env%s_mstruct_changed = .true.
1010 ! *** deallocate matrices that will have the wrong structure ***
1011 CALL kpoint_transitional_release(ks_env%matrix_ks)
1012 !TODO: deallocate imaginary parts as well
1013 IF (ks_env%complex_ks) THEN
1014 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
1015 END IF
1016 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_im)
1017 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_aux_fit_im)
1018 END IF
1019
1020 CALL timestop(handle)
1021
1022 END SUBROUTINE qs_ks_did_change
1023
1024END MODULE qs_ks_types
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
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
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
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_control_types::dft_control_release
subroutine, public dft_control_release(dft_control)
...
Definition cp_control_types.F:1029
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:643
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
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
distribution_2d_types::distribution_2d_release
subroutine, public distribution_2d_release(distribution_2d)
...
Definition distribution_2d_types.F:238
distribution_2d_types::distribution_2d_retain
subroutine, public distribution_2d_retain(distribution_2d)
...
Definition distribution_2d_types.F:226
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
kpoint_transitional::get_1d_pointer
type(dbcsr_p_type) function, dimension(:), pointer, public get_1d_pointer(this)
Smart getter, raises an error when called during a k-point calculation.
Definition kpoint_transitional.F:46
kpoint_transitional::get_2d_pointer
type(dbcsr_p_type) function, dimension(:, :), pointer, public get_2d_pointer(this)
Simple getter, needed because of PRIVATE.
Definition kpoint_transitional.F:65
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:120
kpoint_transitional::set_1d_pointer
subroutine, public set_1d_pointer(this, ptr_1d)
Assigns a 1D pointer.
Definition kpoint_transitional.F:78
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:101
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::kpoint_release
subroutine, public kpoint_release(kpoint)
Release a kpoint environment, deallocate all data.
Definition kpoint_types.F:288
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition message_passing.F:2014
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
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_retain
subroutine, public pw_env_retain(pw_env)
retains the pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:161
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
pw_types
Definition pw_types.F:24
qs_energy_types
Definition qs_energy_types.F:14
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, 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_vhxc, 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, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
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:755
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:977
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:871
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:221
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, 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_vhxc, 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, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1096
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_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:115
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_release
subroutine, public qs_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition qs_subsys_types.F:76
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:137
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
atprop_types::atprop_type
type for the atomic properties
Definition atprop_types.F:31
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_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
kpoint_transitional::kpoint_transitional_type
Definition kpoint_transitional.F:30
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
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
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26