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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 2000-2024 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_operations, ONLY: dbcsr_deallocate_matrix_set
24 USE cp_result_types, ONLY: cp_result_type
25 USE cp_subsys_types, ONLY: cp_subsys_type
26 USE dbcsr_api, ONLY: dbcsr_distribution_release,&
27 dbcsr_distribution_type,&
28 dbcsr_p_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_nonbond neighbor lists for the calculation of the nonbonded interactions in xTB
113!> \param sab_all neighbor lists for the calculation of the matrix element of
114!> non-symmetric operators
115!> \param sab_vdw: neighbor lists for the calculation of dispersion interactions
116!> \param sab_scp: neighbor lists for the calculation of self-consistent polarization
117!> \param sab_almo: neighbor lists to create ALMO delocalization template
118!> \param sab_kp: neighbor lists to create kp image cell lists
119!> \param sab_kp_nosym: neighbor lists to create kp image cell lists, non-symmetric
120!>
121!> \param kpoints information on the kpoints used
122!> \param subsys the particles, molecules,... of this environment
123!> \param dft_control object that contains the values of various parameters
124!> relevant to a dft calculation
125!> \param distribution_2d: distribution of the atom pairs between the processors
126!>
127!> \par History
128!> 04.2002 created [fawzi]
129!> 10.2002 introduced pools, uses updated rho as input,
130!> removed most temporary variables, renamed may vars,
131!> began conversion to LSD [fawzi]
132!> 10.2014 Moved many components from qs_env here [Ole Schuett]
133!> \author Fawzi Mohamed
134! **************************************************************************************************
135 TYPE qs_ks_env_type
136 PRIVATE
137 LOGICAL :: s_mstruct_changed = .true., &
138 rho_changed = .true., &
139 potential_changed = .true., &
140 forces_up_to_date = .false., &
141 complex_ks = .false.
142 INTEGER :: n_evals = 0
143
144 ! hartree is supposed to contain the hartree potential (for cube output)
145 ! ugly to keep it always around only for a cube output...
146 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace => null()
147
148 TYPE(kpoint_transitional_type) :: matrix_ks, &
149 matrix_s, &
150 kinetic, &
151 matrix_h, &
152 matrix_w, &
153 matrix_vxc, &
154 matrix_s_ri_aux, &
155 matrix_ks_im, &
156 matrix_h_im
157
158 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_mp2 => null(), &
159 matrix_p_mp2_admm => null()
160
161 TYPE(qs_rho_type), POINTER :: rho => null(), &
162 rho_xc => null()
163
164 TYPE(pw_r3d_rs_type), POINTER :: vppl => null(), &
165 rho_nlcc => null()
166 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g => null()
167
168 TYPE(pw_c1d_gs_type), POINTER :: rho_core => null()
169 TYPE(pw_r3d_rs_type), POINTER :: vee => null()
170
171 INTEGER :: neighbor_list_id = -1
172 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => null(), &
173 sac_ae => null(), &
174 sac_ppl => null(), &
175 sac_lri => null(), &
176 sap_ppnl => null(), &
177 sap_oce => null(), &
178 sab_se => null(), &
179 sab_vdw => null(), &
180 sab_scp => null(), &
181 sab_tbe => null(), &
182 sab_xtbe => null(), &
183 sab_core => null(), &
184 sab_xb => null(), &
185 sab_xtb_nonbond => null(), &
186 sab_all => null(), &
187 sab_lrc => null(), &
188 sab_almo => null(), &
189 sab_kp => null(), &
190 sab_kp_nosym => null()
191
192 TYPE(task_list_type), POINTER :: task_list => null()
193 TYPE(task_list_type), POINTER :: task_list_soft => null()
194
195 TYPE(kpoint_type), POINTER :: kpoints => null()
196 TYPE(qs_subsys_type), POINTER :: subsys => null()
197 TYPE(dft_control_type), POINTER :: dft_control => null()
198 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
199 TYPE(distribution_2d_type), POINTER :: distribution_2d => null()
200 TYPE(pw_env_type), POINTER :: pw_env => null()
201 TYPE(mp_para_env_type), POINTER :: para_env => null()
202 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
203 END TYPE qs_ks_env_type
204
205CONTAINS
206
207! **************************************************************************************************
208!> \brief Allocates a new instance of ks_env.
209!> \param ks_env ...
210!> \author Ole Schuett
211! **************************************************************************************************
212 SUBROUTINE qs_ks_env_create(ks_env)
213 TYPE(qs_ks_env_type), INTENT(OUT) :: ks_env
214
215 ALLOCATE (ks_env%rho)
216 CALL qs_rho_create(ks_env%rho)
217 ALLOCATE (ks_env%rho_xc)
218 CALL qs_rho_create(ks_env%rho_xc)
219 END SUBROUTINE qs_ks_env_create
220
221! **************************************************************************************************
222!> \brief ...
223!> \param ks_env ...
224!> \param v_hartree_rspace ...
225!> \param s_mstruct_changed ...
226!> \param rho_changed ...
227!> \param potential_changed ...
228!> \param forces_up_to_date ...
229!> \param complex_ks ...
230!> \param matrix_h ...
231!> \param matrix_h_im ...
232!> \param matrix_ks ...
233!> \param matrix_ks_im ...
234!> \param matrix_vxc ...
235!> \param kinetic ...
236!> \param matrix_s ...
237!> \param matrix_s_RI_aux ...
238!> \param matrix_w ...
239!> \param matrix_p_mp2 ...
240!> \param matrix_p_mp2_admm ...
241!> \param matrix_h_kp ...
242!> \param matrix_h_im_kp ...
243!> \param matrix_ks_kp ...
244!> \param matrix_vxc_kp ...
245!> \param kinetic_kp ...
246!> \param matrix_s_kp ...
247!> \param matrix_w_kp ...
248!> \param matrix_s_RI_aux_kp ...
249!> \param matrix_ks_im_kp ...
250!> \param rho ...
251!> \param rho_xc ...
252!> \param vppl ...
253!> \param rho_core ...
254!> \param rho_nlcc ...
255!> \param rho_nlcc_g ...
256!> \param vee ...
257!> \param neighbor_list_id ...
258!> \param sab_orb ...
259!> \param sab_all ...
260!> \param sac_ae ...
261!> \param sac_ppl ...
262!> \param sac_lri ...
263!> \param sap_ppnl ...
264!> \param sap_oce ...
265!> \param sab_lrc ...
266!> \param sab_se ...
267!> \param sab_xtbe ...
268!> \param sab_tbe ...
269!> \param sab_core ...
270!> \param sab_xb ...
271!> \param sab_xtb_nonbond ...
272!> \param sab_vdw ...
273!> \param sab_scp ...
274!> \param sab_almo ...
275!> \param sab_kp ...
276!> \param sab_kp_nosym ...
277!> \param task_list ...
278!> \param task_list_soft ...
279!> \param kpoints ...
280!> \param do_kpoints ...
281!> \param atomic_kind_set ...
282!> \param qs_kind_set ...
283!> \param cell ...
284!> \param cell_ref ...
285!> \param use_ref_cell ...
286!> \param particle_set ...
287!> \param energy ...
288!> \param force ...
289!> \param local_particles ...
290!> \param local_molecules ...
291!> \param molecule_kind_set ...
292!> \param molecule_set ...
293!> \param subsys ...
294!> \param cp_subsys ...
295!> \param virial ...
296!> \param results ...
297!> \param atprop ...
298!> \param nkind ...
299!> \param natom ...
300!> \param dft_control ...
301!> \param dbcsr_dist ...
302!> \param distribution_2d ...
303!> \param pw_env ...
304!> \param para_env ...
305!> \param blacs_env ...
306!> \param nelectron_total ...
307!> \param nelectron_spin ...
308! **************************************************************************************************
309 SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, &
310 s_mstruct_changed, rho_changed, &
311 potential_changed, forces_up_to_date, complex_ks, &
312 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
313 kinetic, matrix_s, &
314 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, &
315 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
316 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
317 rho, rho_xc, &
318 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, &
319 neighbor_list_id, &
320 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
321 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, &
322 sab_almo, sab_kp, sab_kp_nosym, &
323 task_list, task_list_soft, &
324 kpoints, do_kpoints, &
325 atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, &
326 particle_set, energy, force, local_particles, local_molecules, &
327 molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, &
328 nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, &
329 para_env, blacs_env, nelectron_total, nelectron_spin)
330
331 TYPE(qs_ks_env_type), INTENT(IN) :: ks_env
332 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
333 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
334 potential_changed, forces_up_to_date, &
335 complex_ks
336 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
337 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
338 matrix_p_mp2_admm
339 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
340 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
341 matrix_ks_im_kp
342 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
343 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
344 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
345 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
346 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
347 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
348 INTEGER, OPTIONAL :: neighbor_list_id
349 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
350 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
351 sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym
352 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
353 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
354 LOGICAL, OPTIONAL :: do_kpoints
355 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
356 POINTER :: atomic_kind_set
357 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
358 POINTER :: qs_kind_set
359 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
360 LOGICAL, OPTIONAL :: use_ref_cell
361 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
362 POINTER :: particle_set
363 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
364 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
365 POINTER :: force
366 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
367 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
368 POINTER :: molecule_kind_set
369 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
370 POINTER :: molecule_set
371 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
372 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
373 TYPE(virial_type), OPTIONAL, POINTER :: virial
374 TYPE(cp_result_type), OPTIONAL, POINTER :: results
375 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
376 INTEGER, OPTIONAL :: nkind, natom
377 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
378 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
379 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
380 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
381 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
382 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
383 INTEGER, OPTIONAL :: nelectron_total
384 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
385
386 IF (.NOT. ASSOCIATED(ks_env%subsys)) cpabort("get_ks_env: subsys not associated")
387
388 IF (PRESENT(s_mstruct_changed)) s_mstruct_changed = ks_env%s_mstruct_changed
389 IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed
390 IF (PRESENT(potential_changed)) potential_changed = ks_env%potential_changed
391 IF (PRESENT(forces_up_to_date)) forces_up_to_date = ks_env%forces_up_to_date
392 IF (PRESENT(complex_ks)) complex_ks = ks_env%complex_ks
393 IF (PRESENT(v_hartree_rspace)) v_hartree_rspace => ks_env%v_hartree_rspace
394
395 IF (PRESENT(matrix_ks)) matrix_ks => get_1d_pointer(ks_env%matrix_ks)
396 IF (PRESENT(matrix_s)) matrix_s => get_1d_pointer(ks_env%matrix_s)
397 IF (PRESENT(matrix_s_ri_aux)) matrix_s_ri_aux => get_1d_pointer(ks_env%matrix_s_RI_aux)
398 IF (PRESENT(kinetic)) kinetic => get_1d_pointer(ks_env%kinetic)
399 IF (PRESENT(matrix_h)) matrix_h => get_1d_pointer(ks_env%matrix_h)
400 IF (PRESENT(matrix_h_im)) matrix_h_im => get_1d_pointer(ks_env%matrix_h_im)
401 IF (PRESENT(matrix_w)) matrix_w => get_1d_pointer(ks_env%matrix_w)
402 IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
403
404 IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
405 IF (PRESENT(matrix_ks_im_kp)) matrix_ks_im_kp => get_2d_pointer(ks_env%matrix_ks_im)
406 IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s)
407 IF (PRESENT(matrix_s_ri_aux_kp)) matrix_s_ri_aux_kp => get_2d_pointer(ks_env%matrix_s_RI_aux)
408 IF (PRESENT(matrix_w_kp)) matrix_w_kp => get_2d_pointer(ks_env%matrix_w)
409 IF (PRESENT(kinetic_kp)) kinetic_kp => get_2d_pointer(ks_env%kinetic)
410 IF (PRESENT(matrix_h_kp)) matrix_h_kp => get_2d_pointer(ks_env%matrix_h)
411 IF (PRESENT(matrix_h_im_kp)) matrix_h_im_kp => get_2d_pointer(ks_env%matrix_h_im)
412 IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
413 IF (PRESENT(matrix_ks_im)) matrix_ks_im => get_1d_pointer(ks_env%matrix_ks_im)
414
415 IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
416 IF (PRESENT(matrix_p_mp2_admm)) matrix_p_mp2_admm => ks_env%matrix_p_mp2_admm
417 IF (PRESENT(rho)) rho => ks_env%rho
418 IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
419 IF (PRESENT(rho_core)) rho_core => ks_env%rho_core
420 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
421 IF (PRESENT(rho_nlcc_g)) rho_nlcc_g => ks_env%rho_nlcc_g
422 IF (PRESENT(vppl)) vppl => ks_env%vppl
423 IF (PRESENT(vee)) vee => ks_env%vee
424
425 IF (PRESENT(neighbor_list_id)) neighbor_list_id = ks_env%neighbor_list_id
426 IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb
427 IF (PRESENT(sab_all)) sab_all => ks_env%sab_all
428 IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw
429 IF (PRESENT(sab_scp)) sab_scp => ks_env%sab_scp
430 IF (PRESENT(sac_ae)) sac_ae => ks_env%sac_ae
431 IF (PRESENT(sac_ppl)) sac_ppl => ks_env%sac_ppl
432 IF (PRESENT(sac_lri)) sac_lri => ks_env%sac_lri
433 IF (PRESENT(sap_ppnl)) sap_ppnl => ks_env%sap_ppnl
434 IF (PRESENT(sap_oce)) sap_oce => ks_env%sap_oce
435 IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
436 IF (PRESENT(sab_lrc)) sab_lrc => ks_env%sab_lrc
437 IF (PRESENT(sab_tbe)) sab_tbe => ks_env%sab_tbe
438 IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe
439 IF (PRESENT(sab_core)) sab_core => ks_env%sab_core
440 IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
441 IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond
442 IF (PRESENT(sab_almo)) sab_almo => ks_env%sab_almo
443 IF (PRESENT(sab_kp)) sab_kp => ks_env%sab_kp
444 IF (PRESENT(sab_kp_nosym)) sab_kp_nosym => ks_env%sab_kp_nosym
445 IF (PRESENT(dft_control)) dft_control => ks_env%dft_control
446 IF (PRESENT(dbcsr_dist)) dbcsr_dist => ks_env%dbcsr_dist
447 IF (PRESENT(distribution_2d)) distribution_2d => ks_env%distribution_2d
448 IF (PRESENT(pw_env)) pw_env => ks_env%pw_env
449 IF (PRESENT(para_env)) para_env => ks_env%para_env
450 IF (PRESENT(blacs_env)) blacs_env => ks_env%blacs_env
451
452 IF (PRESENT(task_list)) task_list => ks_env%task_list
453 IF (PRESENT(task_list_soft)) task_list_soft => ks_env%task_list_soft
454
455 IF (PRESENT(kpoints)) kpoints => ks_env%kpoints
456 IF (PRESENT(do_kpoints)) THEN
457 do_kpoints = (ks_env%kpoints%nkp > 0)
458 END IF
459
460 IF (PRESENT(subsys)) subsys => ks_env%subsys
461 CALL qs_subsys_get(ks_env%subsys, &
462 local_molecules=local_molecules, &
463 local_particles=local_particles, &
464 atprop=atprop, &
465 virial=virial, &
466 results=results, &
467 cell=cell, &
468 cell_ref=cell_ref, &
469 use_ref_cell=use_ref_cell, &
470 energy=energy, &
471 force=force, &
472 qs_kind_set=qs_kind_set, &
473 cp_subsys=cp_subsys, &
474 atomic_kind_set=atomic_kind_set, &
475 particle_set=particle_set, &
476 molecule_kind_set=molecule_kind_set, &
477 molecule_set=molecule_set, &
478 natom=natom, &
479 nkind=nkind, &
480 nelectron_total=nelectron_total, &
481 nelectron_spin=nelectron_spin)
482
483 END SUBROUTINE get_ks_env
484
485! **************************************************************************************************
486!> \brief ...
487!> \param ks_env ...
488!> \param v_hartree_rspace ...
489!> \param s_mstruct_changed ...
490!> \param rho_changed ...
491!> \param potential_changed ...
492!> \param forces_up_to_date ...
493!> \param complex_ks ...
494!> \param matrix_h ...
495!> \param matrix_h_im ...
496!> \param matrix_ks ...
497!> \param matrix_ks_im ...
498!> \param matrix_vxc ...
499!> \param kinetic ...
500!> \param matrix_s ...
501!> \param matrix_s_RI_aux ...
502!> \param matrix_w ...
503!> \param matrix_p_mp2 ...
504!> \param matrix_p_mp2_admm ...
505!> \param matrix_h_kp ...
506!> \param matrix_h_im_kp ...
507!> \param matrix_ks_kp ...
508!> \param matrix_vxc_kp ...
509!> \param kinetic_kp ...
510!> \param matrix_s_kp ...
511!> \param matrix_w_kp ...
512!> \param matrix_s_RI_aux_kp ...
513!> \param matrix_ks_im_kp ...
514!> \param vppl ...
515!> \param rho_core ...
516!> \param rho_nlcc ...
517!> \param rho_nlcc_g ...
518!> \param vee ...
519!> \param neighbor_list_id ...
520!> \param kpoints ...
521!> \param sab_orb ...
522!> \param sab_all ...
523!> \param sac_ae ...
524!> \param sac_ppl ...
525!> \param sac_lri ...
526!> \param sap_ppnl ...
527!> \param sap_oce ...
528!> \param sab_lrc ...
529!> \param sab_se ...
530!> \param sab_xtbe ...
531!> \param sab_tbe ...
532!> \param sab_core ...
533!> \param sab_xb ...
534!> \param sab_xtb_nonbond ...
535!> \param sab_vdw ...
536!> \param sab_scp ...
537!> \param sab_almo ...
538!> \param sab_kp ...
539!> \param sab_kp_nosym ...
540!> \param task_list ...
541!> \param task_list_soft ...
542!> \param subsys ...
543!> \param dft_control ...
544!> \param dbcsr_dist ...
545!> \param distribution_2d ...
546!> \param pw_env ...
547!> \param para_env ...
548!> \param blacs_env ...
549! **************************************************************************************************
550 SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, &
551 s_mstruct_changed, rho_changed, &
552 potential_changed, forces_up_to_date, complex_ks, &
553 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
554 kinetic, matrix_s, &
555 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, &
556 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
557 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
558 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, &
559 neighbor_list_id, &
560 kpoints, &
561 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
562 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, &
563 sab_almo, sab_kp, sab_kp_nosym, &
564 task_list, task_list_soft, &
565 subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, &
566 para_env, blacs_env)
567
568 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
569 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
570 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
571 potential_changed, forces_up_to_date, &
572 complex_ks
573 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
574 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
575 matrix_p_mp2_admm
576 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
577 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
578 matrix_ks_im_kp
579 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
580 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
581 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
582 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
583 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
584 INTEGER, OPTIONAL :: neighbor_list_id
585 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
586 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
587 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
588 sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym
589 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
590 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
591 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
592 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
593 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
594 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
595 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
596 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
597
598 IF (PRESENT(s_mstruct_changed)) ks_env%s_mstruct_changed = s_mstruct_changed
599 IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed
600 IF (PRESENT(potential_changed)) ks_env%potential_changed = potential_changed
601 IF (PRESENT(forces_up_to_date)) ks_env%forces_up_to_date = forces_up_to_date
602 IF (PRESENT(complex_ks)) ks_env%complex_ks = complex_ks
603 IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) &
604 ks_env%forces_up_to_date = .false.
605 IF (PRESENT(v_hartree_rspace)) ks_env%v_hartree_rspace => v_hartree_rspace
606
607 IF (PRESENT(matrix_h)) CALL set_1d_pointer(ks_env%matrix_h, matrix_h)
608 IF (PRESENT(matrix_h_kp)) CALL set_2d_pointer(ks_env%matrix_h, matrix_h_kp)
609
610 IF (PRESENT(matrix_h_im)) CALL set_1d_pointer(ks_env%matrix_h_im, matrix_h_im)
611 IF (PRESENT(matrix_h_im_kp)) CALL set_2d_pointer(ks_env%matrix_h_im, matrix_h_im_kp)
612
613 IF (PRESENT(matrix_ks)) CALL set_1d_pointer(ks_env%matrix_ks, matrix_ks)
614 IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
615
616 IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
617 IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
618
619 IF (PRESENT(matrix_s)) CALL set_1d_pointer(ks_env%matrix_s, matrix_s)
620 IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
621
622 IF (PRESENT(kinetic)) CALL set_1d_pointer(ks_env%kinetic, kinetic)
623 IF (PRESENT(kinetic_kp)) CALL set_2d_pointer(ks_env%kinetic, kinetic_kp)
624
625 IF (PRESENT(matrix_w)) CALL set_1d_pointer(ks_env%matrix_w, matrix_w)
626 IF (PRESENT(matrix_w_kp)) CALL set_2d_pointer(ks_env%matrix_w, matrix_w_kp)
627
628 IF (PRESENT(matrix_s_ri_aux)) CALL set_1d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux)
629 IF (PRESENT(matrix_s_ri_aux_kp)) CALL set_2d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux_kp)
630
631 IF (PRESENT(matrix_ks_im)) CALL set_1d_pointer(ks_env%matrix_ks_im, matrix_ks_im)
632 IF (PRESENT(matrix_ks_im_kp)) CALL set_2d_pointer(ks_env%matrix_ks_im, matrix_ks_im_kp)
633
634 IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
635 IF (PRESENT(matrix_p_mp2_admm)) ks_env%matrix_p_mp2_admm => matrix_p_mp2_admm
636 IF (PRESENT(rho_core)) ks_env%rho_core => rho_core
637 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
638 IF (PRESENT(rho_nlcc_g)) ks_env%rho_nlcc_g => rho_nlcc_g
639 IF (PRESENT(vppl)) ks_env%vppl => vppl
640 IF (PRESENT(vee)) ks_env%vee => vee
641
642 IF (PRESENT(neighbor_list_id)) ks_env%neighbor_list_id = neighbor_list_id
643 IF (PRESENT(kpoints)) ks_env%kpoints => kpoints
644 IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb
645 IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw
646 IF (PRESENT(sab_scp)) ks_env%sab_scp => sab_scp
647 IF (PRESENT(sab_all)) ks_env%sab_all => sab_all
648 IF (PRESENT(sac_ae)) ks_env%sac_ae => sac_ae
649 IF (PRESENT(sac_ppl)) ks_env%sac_ppl => sac_ppl
650 IF (PRESENT(sac_lri)) ks_env%sac_lri => sac_lri
651 IF (PRESENT(sap_ppnl)) ks_env%sap_ppnl => sap_ppnl
652 IF (PRESENT(sap_oce)) ks_env%sap_oce => sap_oce
653 IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
654 IF (PRESENT(sab_lrc)) ks_env%sab_lrc => sab_lrc
655 IF (PRESENT(sab_tbe)) ks_env%sab_tbe => sab_tbe
656 IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe
657 IF (PRESENT(sab_core)) ks_env%sab_core => sab_core
658 IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
659 IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond
660 IF (PRESENT(sab_almo)) ks_env%sab_almo => sab_almo
661 IF (PRESENT(sab_kp)) ks_env%sab_kp => sab_kp
662 IF (PRESENT(sab_kp_nosym)) ks_env%sab_kp_nosym => sab_kp_nosym
663
664 IF (PRESENT(task_list)) ks_env%task_list => task_list
665 IF (PRESENT(task_list_soft)) ks_env%task_list_soft => task_list_soft
666
667 IF (PRESENT(subsys)) THEN
668 IF (ASSOCIATED(ks_env%subsys)) THEN
669 IF (ASSOCIATED(ks_env%subsys, subsys)) THEN
670 CALL qs_subsys_release(ks_env%subsys)
671 DEALLOCATE (ks_env%subsys)
672 END IF
673 END IF
674 ks_env%subsys => subsys
675 END IF
676 IF (PRESENT(dft_control)) THEN
677 IF (ASSOCIATED(ks_env%dft_control)) THEN
678 IF (.NOT. ASSOCIATED(ks_env%dft_control, dft_control)) THEN
679 CALL dft_control_release(ks_env%dft_control)
680 DEALLOCATE (ks_env%dft_control)
681 END IF
682 END IF
683 ks_env%dft_control => dft_control
684 END IF
685 IF (PRESENT(dbcsr_dist)) THEN
686 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
687 IF (.NOT. ASSOCIATED(ks_env%dbcsr_dist, dbcsr_dist)) THEN
688 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
689 DEALLOCATE (ks_env%dbcsr_dist)
690 END IF
691 END IF
692 ks_env%dbcsr_dist => dbcsr_dist
693 END IF
694 IF (PRESENT(distribution_2d)) THEN
695 CALL distribution_2d_retain(distribution_2d)
696 CALL distribution_2d_release(ks_env%distribution_2d)
697 ks_env%distribution_2d => distribution_2d
698 END IF
699 IF (PRESENT(pw_env)) THEN
700 CALL pw_env_retain(pw_env)
701 CALL pw_env_release(ks_env%pw_env)
702 ks_env%pw_env => pw_env
703 END IF
704 IF (PRESENT(para_env)) THEN
705 CALL para_env%retain()
706 CALL mp_para_env_release(ks_env%para_env)
707 ks_env%para_env => para_env
708 END IF
709 IF (PRESENT(blacs_env)) THEN
710 CALL blacs_env%retain()
711 CALL cp_blacs_env_release(ks_env%blacs_env)
712 ks_env%blacs_env => blacs_env
713 END IF
714 END SUBROUTINE set_ks_env
715
716! **************************************************************************************************
717!> \brief releases the ks_env (see doc/ReferenceCounting.html)
718!> \param ks_env the ks_env to be released
719!> \par History
720!> 05.2002 created [fawzi]
721!> \author Fawzi Mohamed
722! **************************************************************************************************
723 SUBROUTINE qs_ks_release(ks_env)
724 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
725
726 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
727 CALL ks_env%v_hartree_rspace%release()
728 DEALLOCATE (ks_env%v_hartree_rspace)
729 END IF
730
731 CALL kpoint_transitional_release(ks_env%matrix_ks)
732 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
733 CALL kpoint_transitional_release(ks_env%matrix_h)
734 CALL kpoint_transitional_release(ks_env%matrix_h_im)
735 CALL kpoint_transitional_release(ks_env%matrix_vxc)
736 CALL kpoint_transitional_release(ks_env%matrix_s)
737 CALL kpoint_transitional_release(ks_env%matrix_w)
738 CALL kpoint_transitional_release(ks_env%kinetic)
739 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
740
741 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
742 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
743 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
744 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
745 IF (ASSOCIATED(ks_env%rho)) THEN
746 CALL qs_rho_release(ks_env%rho)
747 DEALLOCATE (ks_env%rho)
748 END IF
749 IF (ASSOCIATED(ks_env%rho_xc)) THEN
750 CALL qs_rho_release(ks_env%rho_xc)
751 DEALLOCATE (ks_env%rho_xc)
752 END IF
753 IF (ASSOCIATED(ks_env%distribution_2d)) &
754 CALL distribution_2d_release(ks_env%distribution_2d)
755 IF (ASSOCIATED(ks_env%task_list)) &
756 CALL deallocate_task_list(ks_env%task_list)
757 IF (ASSOCIATED(ks_env%task_list_soft)) &
758 CALL deallocate_task_list(ks_env%task_list_soft)
759
760 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
761 CALL ks_env%rho_nlcc_g%release()
762 DEALLOCATE (ks_env%rho_nlcc_g)
763 END IF
764 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
765 CALL ks_env%rho_nlcc%release()
766 DEALLOCATE (ks_env%rho_nlcc)
767 END IF
768 IF (ASSOCIATED(ks_env%rho_core)) THEN
769 CALL ks_env%rho_core%release()
770 DEALLOCATE (ks_env%rho_core)
771 END IF
772 IF (ASSOCIATED(ks_env%vppl)) THEN
773 CALL ks_env%vppl%release()
774 DEALLOCATE (ks_env%vppl)
775 END IF
776 IF (ASSOCIATED(ks_env%vee)) THEN
777 CALL ks_env%vee%release()
778 DEALLOCATE (ks_env%vee)
779 END IF
780 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
781 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
782 DEALLOCATE (ks_env%dbcsr_dist)
783 END IF
784
785 CALL release_neighbor_list_sets(ks_env%sab_orb)
786 CALL release_neighbor_list_sets(ks_env%sac_ae)
787 CALL release_neighbor_list_sets(ks_env%sac_ppl)
788 CALL release_neighbor_list_sets(ks_env%sac_lri)
789 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
790 CALL release_neighbor_list_sets(ks_env%sap_oce)
791 CALL release_neighbor_list_sets(ks_env%sab_se)
792 CALL release_neighbor_list_sets(ks_env%sab_vdw)
793 CALL release_neighbor_list_sets(ks_env%sab_scp)
794 CALL release_neighbor_list_sets(ks_env%sab_tbe)
795 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
796 CALL release_neighbor_list_sets(ks_env%sab_core)
797 CALL release_neighbor_list_sets(ks_env%sab_xb)
798 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
799 CALL release_neighbor_list_sets(ks_env%sab_all)
800 CALL release_neighbor_list_sets(ks_env%sab_lrc)
801 CALL release_neighbor_list_sets(ks_env%sab_almo)
802 CALL release_neighbor_list_sets(ks_env%sab_kp)
803 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
804 IF (ASSOCIATED(ks_env%dft_control)) THEN
805 CALL dft_control_release(ks_env%dft_control)
806 DEALLOCATE (ks_env%dft_control)
807 END IF
808 CALL kpoint_release(ks_env%kpoints)
809 IF (ASSOCIATED(ks_env%subsys)) THEN
810 CALL qs_subsys_release(ks_env%subsys)
811 DEALLOCATE (ks_env%subsys)
812 END IF
813 CALL pw_env_release(ks_env%pw_env)
814 CALL mp_para_env_release(ks_env%para_env)
815 CALL cp_blacs_env_release(ks_env%blacs_env)
816
817 END SUBROUTINE qs_ks_release
818
819! **************************************************************************************************
820!> \brief releases part of the ks_env
821!> \param ks_env the ks_env to be released
822!> \par History
823!> 04.2022 created [JGH]
824! **************************************************************************************************
825 SUBROUTINE qs_ks_part_release(ks_env)
826 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
827
828 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
829 CALL ks_env%v_hartree_rspace%release()
830 DEALLOCATE (ks_env%v_hartree_rspace)
831 END IF
832
833 CALL kpoint_transitional_release(ks_env%matrix_h)
834 CALL kpoint_transitional_release(ks_env%matrix_h_im)
835 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
836 CALL kpoint_transitional_release(ks_env%matrix_vxc)
837 CALL kpoint_transitional_release(ks_env%matrix_w)
838 CALL kpoint_transitional_release(ks_env%kinetic)
839 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
840
841 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
842 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
843 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
844 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
845 IF (ASSOCIATED(ks_env%rho)) THEN
846 CALL qs_rho_release(ks_env%rho)
847 DEALLOCATE (ks_env%rho)
848 END IF
849 IF (ASSOCIATED(ks_env%rho_xc)) THEN
850 CALL qs_rho_release(ks_env%rho_xc)
851 DEALLOCATE (ks_env%rho_xc)
852 END IF
853 IF (ASSOCIATED(ks_env%task_list)) &
854 CALL deallocate_task_list(ks_env%task_list)
855 IF (ASSOCIATED(ks_env%task_list_soft)) &
856 CALL deallocate_task_list(ks_env%task_list_soft)
857
858 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
859 CALL ks_env%rho_nlcc_g%release()
860 DEALLOCATE (ks_env%rho_nlcc_g)
861 END IF
862 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
863 CALL ks_env%rho_nlcc%release()
864 DEALLOCATE (ks_env%rho_nlcc)
865 END IF
866 IF (ASSOCIATED(ks_env%rho_core)) THEN
867 CALL ks_env%rho_core%release()
868 DEALLOCATE (ks_env%rho_core)
869 END IF
870 IF (ASSOCIATED(ks_env%vppl)) THEN
871 CALL ks_env%vppl%release()
872 DEALLOCATE (ks_env%vppl)
873 END IF
874 IF (ASSOCIATED(ks_env%vee)) THEN
875 CALL ks_env%vee%release()
876 DEALLOCATE (ks_env%vee)
877 END IF
878
879 CALL release_neighbor_list_sets(ks_env%sac_ae)
880 CALL release_neighbor_list_sets(ks_env%sac_ppl)
881 CALL release_neighbor_list_sets(ks_env%sac_lri)
882 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
883 CALL release_neighbor_list_sets(ks_env%sap_oce)
884 CALL release_neighbor_list_sets(ks_env%sab_se)
885 CALL release_neighbor_list_sets(ks_env%sab_vdw)
886 CALL release_neighbor_list_sets(ks_env%sab_scp)
887 CALL release_neighbor_list_sets(ks_env%sab_tbe)
888 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
889 CALL release_neighbor_list_sets(ks_env%sab_core)
890 CALL release_neighbor_list_sets(ks_env%sab_xb)
891 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
892 CALL release_neighbor_list_sets(ks_env%sab_all)
893 CALL release_neighbor_list_sets(ks_env%sab_lrc)
894 CALL release_neighbor_list_sets(ks_env%sab_almo)
895 CALL release_neighbor_list_sets(ks_env%sab_kp)
896 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
897 CALL kpoint_release(ks_env%kpoints)
898 CALL pw_env_release(ks_env%pw_env, ks_env%para_env)
899 END SUBROUTINE qs_ks_part_release
900
901! **************************************************************************************************
902!> \brief tells that some of the things relevant to the ks calculation
903!> did change. has to be called when changes happen otherwise
904!> the calculation will give wrong results.
905!> \param ks_env the environment that is informed about the changes
906!> \param s_mstruct_changed if true it means that the structure of the
907!> overlap matrix has changed
908!> (atoms have moved)
909!> \param rho_changed if true it means that the density has changed
910!> \param potential_changed ...
911!> \param full_reset if true everything has changed
912!> \par History
913!> 4.2002 created [fawzi]
914!> 12.2014 moved from qs_ks_methods, added deallocation of KS-matrices [Ole Schuett]
915!> \author Fawzi Mohamed
916! **************************************************************************************************
917 SUBROUTINE qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, &
918 potential_changed, full_reset)
919 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
920 LOGICAL, INTENT(in), OPTIONAL :: s_mstruct_changed, rho_changed, &
921 potential_changed, full_reset
922
923 CHARACTER(len=*), PARAMETER :: routinen = 'qs_ks_did_change'
924
925 INTEGER :: handle
926 LOGICAL :: my_mstruct_chg
927
928 CALL timeset(routinen, handle)
929 my_mstruct_chg = .false.
930
931 IF (PRESENT(rho_changed)) THEN
932 IF (rho_changed) ks_env%rho_changed = .true.
933 END IF
934
935 IF (PRESENT(potential_changed)) THEN
936 IF (potential_changed) ks_env%potential_changed = .true.
937 END IF
938
939 IF (PRESENT(s_mstruct_changed)) THEN
940 IF (s_mstruct_changed) my_mstruct_chg = .true.
941 END IF
942
943 IF (PRESENT(full_reset)) THEN
944 IF (full_reset) THEN
945 ks_env%potential_changed = .true.
946 my_mstruct_chg = .true.
947 END IF
948 END IF
949
950 IF (my_mstruct_chg) THEN
951 ks_env%s_mstruct_changed = .true.
952 ! *** deallocate matrices that will have the wrong structure ***
953 CALL kpoint_transitional_release(ks_env%matrix_ks)
954 !TODO: deallocate imaginary parts as well
955 IF (ks_env%complex_ks) THEN
956 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
957 END IF
958 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_im)
959 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_aux_fit_im)
960 END IF
961
962 CALL timestop(handle)
963
964 END SUBROUTINE qs_ks_did_change
965
966END MODULE qs_ks_types
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
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:282
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:795
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:230
distribution_2d_types::distribution_2d_retain
subroutine, public distribution_2d_retain(distribution_2d)
...
Definition distribution_2d_types.F:218
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:64
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:119
kpoint_transitional::set_1d_pointer
subroutine, public set_1d_pointer(this, ptr_1d)
Assigns a 1D pointer.
Definition kpoint_transitional.F:77
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:100
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:234
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:2027
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::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_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:919
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_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:213
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:1097
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:99
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_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:134
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: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_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:138
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
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:171
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_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