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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 2000-2025 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!>
122!> \param kpoints information on the kpoints used
123!> \param subsys the particles, molecules,... of this environment
124!> \param dft_control object that contains the values of various parameters
125!> relevant to a dft calculation
126!> \param distribution_2d: distribution of the atom pairs between the processors
127!>
128!> \par History
129!> 04.2002 created [fawzi]
130!> 10.2002 introduced pools, uses updated rho as input,
131!> removed most temporary variables, renamed may vars,
132!> began conversion to LSD [fawzi]
133!> 10.2014 Moved many components from qs_env here [Ole Schuett]
134!> \author Fawzi Mohamed
135! **************************************************************************************************
136 TYPE qs_ks_env_type
137 PRIVATE
138 LOGICAL :: s_mstruct_changed = .true., &
139 rho_changed = .true., &
140 potential_changed = .true., &
141 forces_up_to_date = .false., &
142 complex_ks = .false.
143 INTEGER :: n_evals = 0
144
145 ! hartree is supposed to contain the hartree potential (for cube output)
146 ! ugly to keep it always around only for a cube output...
147 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace => null()
148
149 TYPE(kpoint_transitional_type) :: matrix_ks, &
150 matrix_s, &
151 kinetic, &
152 matrix_h, &
153 matrix_w, &
154 matrix_vxc, &
155 matrix_s_ri_aux, &
156 matrix_ks_im, &
157 matrix_h_im
158
159 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_mp2 => null(), &
160 matrix_p_mp2_admm => null()
161
162 TYPE(qs_rho_type), POINTER :: rho => null(), &
163 rho_xc => null()
164
165 TYPE(pw_r3d_rs_type), POINTER :: vppl => null(), &
166 rho_nlcc => null()
167 TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g => null()
168
169 TYPE(pw_c1d_gs_type), POINTER :: rho_core => null()
170 TYPE(pw_r3d_rs_type), POINTER :: vee => null()
171
172 INTEGER :: neighbor_list_id = -1
173 TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => null(), &
174 sac_ae => null(), &
175 sac_ppl => null(), &
176 sac_lri => null(), &
177 sap_ppnl => null(), &
178 sap_oce => null(), &
179 sab_se => null(), &
180 sab_vdw => null(), &
181 sab_scp => null(), &
182 sab_tbe => null(), &
183 sab_xtbe => null(), &
184 sab_core => null(), &
185 sab_xb => null(), &
186 sab_xtb_pp => null(), &
187 sab_xtb_nonbond => null(), &
188 sab_all => null(), &
189 sab_lrc => null(), &
190 sab_almo => null(), &
191 sab_kp => null(), &
192 sab_kp_nosym => null()
193
194 TYPE(task_list_type), POINTER :: task_list => null()
195 TYPE(task_list_type), POINTER :: task_list_soft => null()
196
197 TYPE(kpoint_type), POINTER :: kpoints => null()
198 TYPE(qs_subsys_type), POINTER :: subsys => null()
199 TYPE(dft_control_type), POINTER :: dft_control => null()
200 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
201 TYPE(distribution_2d_type), POINTER :: distribution_2d => null()
202 TYPE(pw_env_type), POINTER :: pw_env => null()
203 TYPE(mp_para_env_type), POINTER :: para_env => null()
204 TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
205 END TYPE qs_ks_env_type
206
207CONTAINS
208
209! **************************************************************************************************
210!> \brief Allocates a new instance of ks_env.
211!> \param ks_env ...
212!> \author Ole Schuett
213! **************************************************************************************************
214 SUBROUTINE qs_ks_env_create(ks_env)
215 TYPE(qs_ks_env_type), INTENT(OUT) :: ks_env
216
217 ALLOCATE (ks_env%rho)
218 CALL qs_rho_create(ks_env%rho)
219 ALLOCATE (ks_env%rho_xc)
220 CALL qs_rho_create(ks_env%rho_xc)
221 END SUBROUTINE qs_ks_env_create
222
223! **************************************************************************************************
224!> \brief ...
225!> \param ks_env ...
226!> \param v_hartree_rspace ...
227!> \param s_mstruct_changed ...
228!> \param rho_changed ...
229!> \param potential_changed ...
230!> \param forces_up_to_date ...
231!> \param complex_ks ...
232!> \param matrix_h ...
233!> \param matrix_h_im ...
234!> \param matrix_ks ...
235!> \param matrix_ks_im ...
236!> \param matrix_vxc ...
237!> \param kinetic ...
238!> \param matrix_s ...
239!> \param matrix_s_RI_aux ...
240!> \param matrix_w ...
241!> \param matrix_p_mp2 ...
242!> \param matrix_p_mp2_admm ...
243!> \param matrix_h_kp ...
244!> \param matrix_h_im_kp ...
245!> \param matrix_ks_kp ...
246!> \param matrix_vxc_kp ...
247!> \param kinetic_kp ...
248!> \param matrix_s_kp ...
249!> \param matrix_w_kp ...
250!> \param matrix_s_RI_aux_kp ...
251!> \param matrix_ks_im_kp ...
252!> \param rho ...
253!> \param rho_xc ...
254!> \param vppl ...
255!> \param rho_core ...
256!> \param rho_nlcc ...
257!> \param rho_nlcc_g ...
258!> \param vee ...
259!> \param neighbor_list_id ...
260!> \param sab_orb ...
261!> \param sab_all ...
262!> \param sac_ae ...
263!> \param sac_ppl ...
264!> \param sac_lri ...
265!> \param sap_ppnl ...
266!> \param sap_oce ...
267!> \param sab_lrc ...
268!> \param sab_se ...
269!> \param sab_xtbe ...
270!> \param sab_tbe ...
271!> \param sab_core ...
272!> \param sab_xb ...
273!> \param sab_xtb_pp ...
274!> \param sab_xtb_nonbond ...
275!> \param sab_vdw ...
276!> \param sab_scp ...
277!> \param sab_almo ...
278!> \param sab_kp ...
279!> \param sab_kp_nosym ...
280!> \param task_list ...
281!> \param task_list_soft ...
282!> \param kpoints ...
283!> \param do_kpoints ...
284!> \param atomic_kind_set ...
285!> \param qs_kind_set ...
286!> \param cell ...
287!> \param cell_ref ...
288!> \param use_ref_cell ...
289!> \param particle_set ...
290!> \param energy ...
291!> \param force ...
292!> \param local_particles ...
293!> \param local_molecules ...
294!> \param molecule_kind_set ...
295!> \param molecule_set ...
296!> \param subsys ...
297!> \param cp_subsys ...
298!> \param virial ...
299!> \param results ...
300!> \param atprop ...
301!> \param nkind ...
302!> \param natom ...
303!> \param dft_control ...
304!> \param dbcsr_dist ...
305!> \param distribution_2d ...
306!> \param pw_env ...
307!> \param para_env ...
308!> \param blacs_env ...
309!> \param nelectron_total ...
310!> \param nelectron_spin ...
311! **************************************************************************************************
312 SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, &
313 s_mstruct_changed, rho_changed, &
314 potential_changed, forces_up_to_date, complex_ks, &
315 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
316 kinetic, matrix_s, &
317 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, &
318 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
319 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
320 rho, rho_xc, &
321 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, &
322 neighbor_list_id, &
323 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
324 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, &
325 sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, &
326 task_list, task_list_soft, &
327 kpoints, do_kpoints, &
328 atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, &
329 particle_set, energy, force, local_particles, local_molecules, &
330 molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, &
331 nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, &
332 para_env, blacs_env, nelectron_total, nelectron_spin)
333
334 TYPE(qs_ks_env_type), INTENT(IN) :: ks_env
335 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
336 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
337 potential_changed, forces_up_to_date, &
338 complex_ks
339 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
340 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
341 matrix_p_mp2_admm
342 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
343 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
344 matrix_ks_im_kp
345 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc
346 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
347 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
348 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
349 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
350 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
351 INTEGER, OPTIONAL :: neighbor_list_id
352 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
353 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
354 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym
355 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
356 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
357 LOGICAL, OPTIONAL :: do_kpoints
358 TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
359 POINTER :: atomic_kind_set
360 TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
361 POINTER :: qs_kind_set
362 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
363 LOGICAL, OPTIONAL :: use_ref_cell
364 TYPE(particle_type), DIMENSION(:), OPTIONAL, &
365 POINTER :: particle_set
366 TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
367 TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
368 POINTER :: force
369 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
370 TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
371 POINTER :: molecule_kind_set
372 TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
373 POINTER :: molecule_set
374 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
375 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
376 TYPE(virial_type), OPTIONAL, POINTER :: virial
377 TYPE(cp_result_type), OPTIONAL, POINTER :: results
378 TYPE(atprop_type), OPTIONAL, POINTER :: atprop
379 INTEGER, OPTIONAL :: nkind, natom
380 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
381 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
382 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
383 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
384 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
385 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
386 INTEGER, OPTIONAL :: nelectron_total
387 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
388
389 IF (.NOT. ASSOCIATED(ks_env%subsys)) cpabort("get_ks_env: subsys not associated")
390
391 IF (PRESENT(s_mstruct_changed)) s_mstruct_changed = ks_env%s_mstruct_changed
392 IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed
393 IF (PRESENT(potential_changed)) potential_changed = ks_env%potential_changed
394 IF (PRESENT(forces_up_to_date)) forces_up_to_date = ks_env%forces_up_to_date
395 IF (PRESENT(complex_ks)) complex_ks = ks_env%complex_ks
396 IF (PRESENT(v_hartree_rspace)) v_hartree_rspace => ks_env%v_hartree_rspace
397
398 IF (PRESENT(matrix_ks)) matrix_ks => get_1d_pointer(ks_env%matrix_ks)
399 IF (PRESENT(matrix_s)) matrix_s => get_1d_pointer(ks_env%matrix_s)
400 IF (PRESENT(matrix_s_ri_aux)) matrix_s_ri_aux => get_1d_pointer(ks_env%matrix_s_RI_aux)
401 IF (PRESENT(kinetic)) kinetic => get_1d_pointer(ks_env%kinetic)
402 IF (PRESENT(matrix_h)) matrix_h => get_1d_pointer(ks_env%matrix_h)
403 IF (PRESENT(matrix_h_im)) matrix_h_im => get_1d_pointer(ks_env%matrix_h_im)
404 IF (PRESENT(matrix_w)) matrix_w => get_1d_pointer(ks_env%matrix_w)
405 IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
406
407 IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
408 IF (PRESENT(matrix_ks_im_kp)) matrix_ks_im_kp => get_2d_pointer(ks_env%matrix_ks_im)
409 IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s)
410 IF (PRESENT(matrix_s_ri_aux_kp)) matrix_s_ri_aux_kp => get_2d_pointer(ks_env%matrix_s_RI_aux)
411 IF (PRESENT(matrix_w_kp)) matrix_w_kp => get_2d_pointer(ks_env%matrix_w)
412 IF (PRESENT(kinetic_kp)) kinetic_kp => get_2d_pointer(ks_env%kinetic)
413 IF (PRESENT(matrix_h_kp)) matrix_h_kp => get_2d_pointer(ks_env%matrix_h)
414 IF (PRESENT(matrix_h_im_kp)) matrix_h_im_kp => get_2d_pointer(ks_env%matrix_h_im)
415 IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
416 IF (PRESENT(matrix_ks_im)) matrix_ks_im => get_1d_pointer(ks_env%matrix_ks_im)
417
418 IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
419 IF (PRESENT(matrix_p_mp2_admm)) matrix_p_mp2_admm => ks_env%matrix_p_mp2_admm
420 IF (PRESENT(rho)) rho => ks_env%rho
421 IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
422 IF (PRESENT(rho_core)) rho_core => ks_env%rho_core
423 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
424 IF (PRESENT(rho_nlcc_g)) rho_nlcc_g => ks_env%rho_nlcc_g
425 IF (PRESENT(vppl)) vppl => ks_env%vppl
426 IF (PRESENT(vee)) vee => ks_env%vee
427
428 IF (PRESENT(neighbor_list_id)) neighbor_list_id = ks_env%neighbor_list_id
429 IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb
430 IF (PRESENT(sab_all)) sab_all => ks_env%sab_all
431 IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw
432 IF (PRESENT(sab_scp)) sab_scp => ks_env%sab_scp
433 IF (PRESENT(sac_ae)) sac_ae => ks_env%sac_ae
434 IF (PRESENT(sac_ppl)) sac_ppl => ks_env%sac_ppl
435 IF (PRESENT(sac_lri)) sac_lri => ks_env%sac_lri
436 IF (PRESENT(sap_ppnl)) sap_ppnl => ks_env%sap_ppnl
437 IF (PRESENT(sap_oce)) sap_oce => ks_env%sap_oce
438 IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
439 IF (PRESENT(sab_lrc)) sab_lrc => ks_env%sab_lrc
440 IF (PRESENT(sab_tbe)) sab_tbe => ks_env%sab_tbe
441 IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe
442 IF (PRESENT(sab_core)) sab_core => ks_env%sab_core
443 IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
444 IF (PRESENT(sab_xtb_pp)) sab_xtb_pp => ks_env%sab_xtb_pp
445 IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond
446 IF (PRESENT(sab_almo)) sab_almo => ks_env%sab_almo
447 IF (PRESENT(sab_kp)) sab_kp => ks_env%sab_kp
448 IF (PRESENT(sab_kp_nosym)) sab_kp_nosym => ks_env%sab_kp_nosym
449 IF (PRESENT(dft_control)) dft_control => ks_env%dft_control
450 IF (PRESENT(dbcsr_dist)) dbcsr_dist => ks_env%dbcsr_dist
451 IF (PRESENT(distribution_2d)) distribution_2d => ks_env%distribution_2d
452 IF (PRESENT(pw_env)) pw_env => ks_env%pw_env
453 IF (PRESENT(para_env)) para_env => ks_env%para_env
454 IF (PRESENT(blacs_env)) blacs_env => ks_env%blacs_env
455
456 IF (PRESENT(task_list)) task_list => ks_env%task_list
457 IF (PRESENT(task_list_soft)) task_list_soft => ks_env%task_list_soft
458
459 IF (PRESENT(kpoints)) kpoints => ks_env%kpoints
460 IF (PRESENT(do_kpoints)) THEN
461 do_kpoints = (ks_env%kpoints%nkp > 0)
462 END IF
463
464 IF (PRESENT(subsys)) subsys => ks_env%subsys
465 CALL qs_subsys_get(ks_env%subsys, &
466 local_molecules=local_molecules, &
467 local_particles=local_particles, &
468 atprop=atprop, &
469 virial=virial, &
470 results=results, &
471 cell=cell, &
472 cell_ref=cell_ref, &
473 use_ref_cell=use_ref_cell, &
474 energy=energy, &
475 force=force, &
476 qs_kind_set=qs_kind_set, &
477 cp_subsys=cp_subsys, &
478 atomic_kind_set=atomic_kind_set, &
479 particle_set=particle_set, &
480 molecule_kind_set=molecule_kind_set, &
481 molecule_set=molecule_set, &
482 natom=natom, &
483 nkind=nkind, &
484 nelectron_total=nelectron_total, &
485 nelectron_spin=nelectron_spin)
486
487 END SUBROUTINE get_ks_env
488
489! **************************************************************************************************
490!> \brief ...
491!> \param ks_env ...
492!> \param v_hartree_rspace ...
493!> \param s_mstruct_changed ...
494!> \param rho_changed ...
495!> \param potential_changed ...
496!> \param forces_up_to_date ...
497!> \param complex_ks ...
498!> \param matrix_h ...
499!> \param matrix_h_im ...
500!> \param matrix_ks ...
501!> \param matrix_ks_im ...
502!> \param matrix_vxc ...
503!> \param kinetic ...
504!> \param matrix_s ...
505!> \param matrix_s_RI_aux ...
506!> \param matrix_w ...
507!> \param matrix_p_mp2 ...
508!> \param matrix_p_mp2_admm ...
509!> \param matrix_h_kp ...
510!> \param matrix_h_im_kp ...
511!> \param matrix_ks_kp ...
512!> \param matrix_vxc_kp ...
513!> \param kinetic_kp ...
514!> \param matrix_s_kp ...
515!> \param matrix_w_kp ...
516!> \param matrix_s_RI_aux_kp ...
517!> \param matrix_ks_im_kp ...
518!> \param vppl ...
519!> \param rho_core ...
520!> \param rho_nlcc ...
521!> \param rho_nlcc_g ...
522!> \param vee ...
523!> \param neighbor_list_id ...
524!> \param kpoints ...
525!> \param sab_orb ...
526!> \param sab_all ...
527!> \param sac_ae ...
528!> \param sac_ppl ...
529!> \param sac_lri ...
530!> \param sap_ppnl ...
531!> \param sap_oce ...
532!> \param sab_lrc ...
533!> \param sab_se ...
534!> \param sab_xtbe ...
535!> \param sab_tbe ...
536!> \param sab_core ...
537!> \param sab_xb ...
538!> \param sab_xtb_pp ...
539!> \param sab_xtb_nonbond ...
540!> \param sab_vdw ...
541!> \param sab_scp ...
542!> \param sab_almo ...
543!> \param sab_kp ...
544!> \param sab_kp_nosym ...
545!> \param task_list ...
546!> \param task_list_soft ...
547!> \param subsys ...
548!> \param dft_control ...
549!> \param dbcsr_dist ...
550!> \param distribution_2d ...
551!> \param pw_env ...
552!> \param para_env ...
553!> \param blacs_env ...
554! **************************************************************************************************
555 SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, &
556 s_mstruct_changed, rho_changed, &
557 potential_changed, forces_up_to_date, complex_ks, &
558 matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, &
559 kinetic, matrix_s, &
560 matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, &
561 matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, &
562 matrix_s_RI_aux_kp, matrix_ks_im_kp, &
563 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, &
564 neighbor_list_id, &
565 kpoints, &
566 sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
567 sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, &
568 sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, &
569 task_list, task_list_soft, &
570 subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, &
571 para_env, blacs_env)
572
573 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
574 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: v_hartree_rspace
575 LOGICAL, OPTIONAL :: s_mstruct_changed, rho_changed, &
576 potential_changed, forces_up_to_date, &
577 complex_ks
578 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, POINTER :: matrix_h, matrix_h_im, matrix_ks, &
579 matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, &
580 matrix_p_mp2_admm
581 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, POINTER :: matrix_h_kp, matrix_h_im_kp, &
582 matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, &
583 matrix_ks_im_kp
584 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vppl
585 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_core
586 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_nlcc
587 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho_nlcc_g
588 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: vee
589 INTEGER, OPTIONAL :: neighbor_list_id
590 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
591 TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
592 sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
593 sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym
594 TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
595 TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
596 TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
597 TYPE(dbcsr_distribution_type), OPTIONAL, POINTER :: dbcsr_dist
598 TYPE(distribution_2d_type), OPTIONAL, POINTER :: distribution_2d
599 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env
600 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
601 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
602
603 IF (PRESENT(s_mstruct_changed)) ks_env%s_mstruct_changed = s_mstruct_changed
604 IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed
605 IF (PRESENT(potential_changed)) ks_env%potential_changed = potential_changed
606 IF (PRESENT(forces_up_to_date)) ks_env%forces_up_to_date = forces_up_to_date
607 IF (PRESENT(complex_ks)) ks_env%complex_ks = complex_ks
608 IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) &
609 ks_env%forces_up_to_date = .false.
610 IF (PRESENT(v_hartree_rspace)) ks_env%v_hartree_rspace => v_hartree_rspace
611
612 IF (PRESENT(matrix_h)) CALL set_1d_pointer(ks_env%matrix_h, matrix_h)
613 IF (PRESENT(matrix_h_kp)) CALL set_2d_pointer(ks_env%matrix_h, matrix_h_kp)
614
615 IF (PRESENT(matrix_h_im)) CALL set_1d_pointer(ks_env%matrix_h_im, matrix_h_im)
616 IF (PRESENT(matrix_h_im_kp)) CALL set_2d_pointer(ks_env%matrix_h_im, matrix_h_im_kp)
617
618 IF (PRESENT(matrix_ks)) CALL set_1d_pointer(ks_env%matrix_ks, matrix_ks)
619 IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
620
621 IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
622 IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
623
624 IF (PRESENT(matrix_s)) CALL set_1d_pointer(ks_env%matrix_s, matrix_s)
625 IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
626
627 IF (PRESENT(kinetic)) CALL set_1d_pointer(ks_env%kinetic, kinetic)
628 IF (PRESENT(kinetic_kp)) CALL set_2d_pointer(ks_env%kinetic, kinetic_kp)
629
630 IF (PRESENT(matrix_w)) CALL set_1d_pointer(ks_env%matrix_w, matrix_w)
631 IF (PRESENT(matrix_w_kp)) CALL set_2d_pointer(ks_env%matrix_w, matrix_w_kp)
632
633 IF (PRESENT(matrix_s_ri_aux)) CALL set_1d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux)
634 IF (PRESENT(matrix_s_ri_aux_kp)) CALL set_2d_pointer(ks_env%matrix_s_RI_aux, matrix_s_ri_aux_kp)
635
636 IF (PRESENT(matrix_ks_im)) CALL set_1d_pointer(ks_env%matrix_ks_im, matrix_ks_im)
637 IF (PRESENT(matrix_ks_im_kp)) CALL set_2d_pointer(ks_env%matrix_ks_im, matrix_ks_im_kp)
638
639 IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
640 IF (PRESENT(matrix_p_mp2_admm)) ks_env%matrix_p_mp2_admm => matrix_p_mp2_admm
641 IF (PRESENT(rho_core)) ks_env%rho_core => rho_core
642 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
643 IF (PRESENT(rho_nlcc_g)) ks_env%rho_nlcc_g => rho_nlcc_g
644 IF (PRESENT(vppl)) ks_env%vppl => vppl
645 IF (PRESENT(vee)) ks_env%vee => vee
646
647 IF (PRESENT(neighbor_list_id)) ks_env%neighbor_list_id = neighbor_list_id
648 IF (PRESENT(kpoints)) ks_env%kpoints => kpoints
649 IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb
650 IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw
651 IF (PRESENT(sab_scp)) ks_env%sab_scp => sab_scp
652 IF (PRESENT(sab_all)) ks_env%sab_all => sab_all
653 IF (PRESENT(sac_ae)) ks_env%sac_ae => sac_ae
654 IF (PRESENT(sac_ppl)) ks_env%sac_ppl => sac_ppl
655 IF (PRESENT(sac_lri)) ks_env%sac_lri => sac_lri
656 IF (PRESENT(sap_ppnl)) ks_env%sap_ppnl => sap_ppnl
657 IF (PRESENT(sap_oce)) ks_env%sap_oce => sap_oce
658 IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
659 IF (PRESENT(sab_lrc)) ks_env%sab_lrc => sab_lrc
660 IF (PRESENT(sab_tbe)) ks_env%sab_tbe => sab_tbe
661 IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe
662 IF (PRESENT(sab_core)) ks_env%sab_core => sab_core
663 IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
664 IF (PRESENT(sab_xtb_pp)) ks_env%sab_xtb_pp => sab_xtb_pp
665 IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond
666 IF (PRESENT(sab_almo)) ks_env%sab_almo => sab_almo
667 IF (PRESENT(sab_kp)) ks_env%sab_kp => sab_kp
668 IF (PRESENT(sab_kp_nosym)) ks_env%sab_kp_nosym => sab_kp_nosym
669
670 IF (PRESENT(task_list)) ks_env%task_list => task_list
671 IF (PRESENT(task_list_soft)) ks_env%task_list_soft => task_list_soft
672
673 IF (PRESENT(subsys)) THEN
674 IF (ASSOCIATED(ks_env%subsys)) THEN
675 IF (ASSOCIATED(ks_env%subsys, subsys)) THEN
676 CALL qs_subsys_release(ks_env%subsys)
677 DEALLOCATE (ks_env%subsys)
678 END IF
679 END IF
680 ks_env%subsys => subsys
681 END IF
682 IF (PRESENT(dft_control)) THEN
683 IF (ASSOCIATED(ks_env%dft_control)) THEN
684 IF (.NOT. ASSOCIATED(ks_env%dft_control, dft_control)) THEN
685 CALL dft_control_release(ks_env%dft_control)
686 DEALLOCATE (ks_env%dft_control)
687 END IF
688 END IF
689 ks_env%dft_control => dft_control
690 END IF
691 IF (PRESENT(dbcsr_dist)) THEN
692 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
693 IF (.NOT. ASSOCIATED(ks_env%dbcsr_dist, dbcsr_dist)) THEN
694 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
695 DEALLOCATE (ks_env%dbcsr_dist)
696 END IF
697 END IF
698 ks_env%dbcsr_dist => dbcsr_dist
699 END IF
700 IF (PRESENT(distribution_2d)) THEN
701 CALL distribution_2d_retain(distribution_2d)
702 CALL distribution_2d_release(ks_env%distribution_2d)
703 ks_env%distribution_2d => distribution_2d
704 END IF
705 IF (PRESENT(pw_env)) THEN
706 CALL pw_env_retain(pw_env)
707 CALL pw_env_release(ks_env%pw_env)
708 ks_env%pw_env => pw_env
709 END IF
710 IF (PRESENT(para_env)) THEN
711 CALL para_env%retain()
712 CALL mp_para_env_release(ks_env%para_env)
713 ks_env%para_env => para_env
714 END IF
715 IF (PRESENT(blacs_env)) THEN
716 CALL blacs_env%retain()
717 CALL cp_blacs_env_release(ks_env%blacs_env)
718 ks_env%blacs_env => blacs_env
719 END IF
720 END SUBROUTINE set_ks_env
721
722! **************************************************************************************************
723!> \brief releases the ks_env (see doc/ReferenceCounting.html)
724!> \param ks_env the ks_env to be released
725!> \par History
726!> 05.2002 created [fawzi]
727!> \author Fawzi Mohamed
728! **************************************************************************************************
729 SUBROUTINE qs_ks_release(ks_env)
730 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
731
732 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
733 CALL ks_env%v_hartree_rspace%release()
734 DEALLOCATE (ks_env%v_hartree_rspace)
735 END IF
736
737 CALL kpoint_transitional_release(ks_env%matrix_ks)
738 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
739 CALL kpoint_transitional_release(ks_env%matrix_h)
740 CALL kpoint_transitional_release(ks_env%matrix_h_im)
741 CALL kpoint_transitional_release(ks_env%matrix_vxc)
742 CALL kpoint_transitional_release(ks_env%matrix_s)
743 CALL kpoint_transitional_release(ks_env%matrix_w)
744 CALL kpoint_transitional_release(ks_env%kinetic)
745 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
746
747 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
748 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
749 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
750 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
751 IF (ASSOCIATED(ks_env%rho)) THEN
752 CALL qs_rho_release(ks_env%rho)
753 DEALLOCATE (ks_env%rho)
754 END IF
755 IF (ASSOCIATED(ks_env%rho_xc)) THEN
756 CALL qs_rho_release(ks_env%rho_xc)
757 DEALLOCATE (ks_env%rho_xc)
758 END IF
759 IF (ASSOCIATED(ks_env%distribution_2d)) &
760 CALL distribution_2d_release(ks_env%distribution_2d)
761 IF (ASSOCIATED(ks_env%task_list)) &
762 CALL deallocate_task_list(ks_env%task_list)
763 IF (ASSOCIATED(ks_env%task_list_soft)) &
764 CALL deallocate_task_list(ks_env%task_list_soft)
765
766 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
767 CALL ks_env%rho_nlcc_g%release()
768 DEALLOCATE (ks_env%rho_nlcc_g)
769 END IF
770 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
771 CALL ks_env%rho_nlcc%release()
772 DEALLOCATE (ks_env%rho_nlcc)
773 END IF
774 IF (ASSOCIATED(ks_env%rho_core)) THEN
775 CALL ks_env%rho_core%release()
776 DEALLOCATE (ks_env%rho_core)
777 END IF
778 IF (ASSOCIATED(ks_env%vppl)) THEN
779 CALL ks_env%vppl%release()
780 DEALLOCATE (ks_env%vppl)
781 END IF
782 IF (ASSOCIATED(ks_env%vee)) THEN
783 CALL ks_env%vee%release()
784 DEALLOCATE (ks_env%vee)
785 END IF
786 IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
787 CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
788 DEALLOCATE (ks_env%dbcsr_dist)
789 END IF
790
791 CALL release_neighbor_list_sets(ks_env%sab_orb)
792 CALL release_neighbor_list_sets(ks_env%sac_ae)
793 CALL release_neighbor_list_sets(ks_env%sac_ppl)
794 CALL release_neighbor_list_sets(ks_env%sac_lri)
795 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
796 CALL release_neighbor_list_sets(ks_env%sap_oce)
797 CALL release_neighbor_list_sets(ks_env%sab_se)
798 CALL release_neighbor_list_sets(ks_env%sab_vdw)
799 CALL release_neighbor_list_sets(ks_env%sab_scp)
800 CALL release_neighbor_list_sets(ks_env%sab_tbe)
801 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
802 CALL release_neighbor_list_sets(ks_env%sab_core)
803 CALL release_neighbor_list_sets(ks_env%sab_xb)
804 CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
805 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
806 CALL release_neighbor_list_sets(ks_env%sab_all)
807 CALL release_neighbor_list_sets(ks_env%sab_lrc)
808 CALL release_neighbor_list_sets(ks_env%sab_almo)
809 CALL release_neighbor_list_sets(ks_env%sab_kp)
810 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
811 IF (ASSOCIATED(ks_env%dft_control)) THEN
812 CALL dft_control_release(ks_env%dft_control)
813 DEALLOCATE (ks_env%dft_control)
814 END IF
815 CALL kpoint_release(ks_env%kpoints)
816 IF (ASSOCIATED(ks_env%subsys)) THEN
817 CALL qs_subsys_release(ks_env%subsys)
818 DEALLOCATE (ks_env%subsys)
819 END IF
820 CALL pw_env_release(ks_env%pw_env)
821 CALL mp_para_env_release(ks_env%para_env)
822 CALL cp_blacs_env_release(ks_env%blacs_env)
823
824 END SUBROUTINE qs_ks_release
825
826! **************************************************************************************************
827!> \brief releases part of the ks_env
828!> \param ks_env the ks_env to be released
829!> \par History
830!> 04.2022 created [JGH]
831! **************************************************************************************************
832 SUBROUTINE qs_ks_part_release(ks_env)
833 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
834
835 IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
836 CALL ks_env%v_hartree_rspace%release()
837 DEALLOCATE (ks_env%v_hartree_rspace)
838 END IF
839
840 CALL kpoint_transitional_release(ks_env%matrix_h)
841 CALL kpoint_transitional_release(ks_env%matrix_h_im)
842 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
843 CALL kpoint_transitional_release(ks_env%matrix_vxc)
844 CALL kpoint_transitional_release(ks_env%matrix_w)
845 CALL kpoint_transitional_release(ks_env%kinetic)
846 CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
847
848 IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
849 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
850 IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
851 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
852 IF (ASSOCIATED(ks_env%rho)) THEN
853 CALL qs_rho_release(ks_env%rho)
854 DEALLOCATE (ks_env%rho)
855 END IF
856 IF (ASSOCIATED(ks_env%rho_xc)) THEN
857 CALL qs_rho_release(ks_env%rho_xc)
858 DEALLOCATE (ks_env%rho_xc)
859 END IF
860 IF (ASSOCIATED(ks_env%task_list)) &
861 CALL deallocate_task_list(ks_env%task_list)
862 IF (ASSOCIATED(ks_env%task_list_soft)) &
863 CALL deallocate_task_list(ks_env%task_list_soft)
864
865 IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
866 CALL ks_env%rho_nlcc_g%release()
867 DEALLOCATE (ks_env%rho_nlcc_g)
868 END IF
869 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
870 CALL ks_env%rho_nlcc%release()
871 DEALLOCATE (ks_env%rho_nlcc)
872 END IF
873 IF (ASSOCIATED(ks_env%rho_core)) THEN
874 CALL ks_env%rho_core%release()
875 DEALLOCATE (ks_env%rho_core)
876 END IF
877 IF (ASSOCIATED(ks_env%vppl)) THEN
878 CALL ks_env%vppl%release()
879 DEALLOCATE (ks_env%vppl)
880 END IF
881 IF (ASSOCIATED(ks_env%vee)) THEN
882 CALL ks_env%vee%release()
883 DEALLOCATE (ks_env%vee)
884 END IF
885
886 CALL release_neighbor_list_sets(ks_env%sac_ae)
887 CALL release_neighbor_list_sets(ks_env%sac_ppl)
888 CALL release_neighbor_list_sets(ks_env%sac_lri)
889 CALL release_neighbor_list_sets(ks_env%sap_ppnl)
890 CALL release_neighbor_list_sets(ks_env%sap_oce)
891 CALL release_neighbor_list_sets(ks_env%sab_se)
892 CALL release_neighbor_list_sets(ks_env%sab_vdw)
893 CALL release_neighbor_list_sets(ks_env%sab_scp)
894 CALL release_neighbor_list_sets(ks_env%sab_tbe)
895 CALL release_neighbor_list_sets(ks_env%sab_xtbe)
896 CALL release_neighbor_list_sets(ks_env%sab_core)
897 CALL release_neighbor_list_sets(ks_env%sab_xb)
898 CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
899 CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
900 CALL release_neighbor_list_sets(ks_env%sab_all)
901 CALL release_neighbor_list_sets(ks_env%sab_lrc)
902 CALL release_neighbor_list_sets(ks_env%sab_almo)
903 CALL release_neighbor_list_sets(ks_env%sab_kp)
904 CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
905 CALL kpoint_release(ks_env%kpoints)
906 CALL pw_env_release(ks_env%pw_env, ks_env%para_env)
907 END SUBROUTINE qs_ks_part_release
908
909! **************************************************************************************************
910!> \brief tells that some of the things relevant to the ks calculation
911!> did change. has to be called when changes happen otherwise
912!> the calculation will give wrong results.
913!> \param ks_env the environment that is informed about the changes
914!> \param s_mstruct_changed if true it means that the structure of the
915!> overlap matrix has changed
916!> (atoms have moved)
917!> \param rho_changed if true it means that the density has changed
918!> \param potential_changed ...
919!> \param full_reset if true everything has changed
920!> \par History
921!> 4.2002 created [fawzi]
922!> 12.2014 moved from qs_ks_methods, added deallocation of KS-matrices [Ole Schuett]
923!> \author Fawzi Mohamed
924! **************************************************************************************************
925 SUBROUTINE qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, &
926 potential_changed, full_reset)
927 TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
928 LOGICAL, INTENT(in), OPTIONAL :: s_mstruct_changed, rho_changed, &
929 potential_changed, full_reset
930
931 CHARACTER(len=*), PARAMETER :: routinen = 'qs_ks_did_change'
932
933 INTEGER :: handle
934 LOGICAL :: my_mstruct_chg
935
936 CALL timeset(routinen, handle)
937 my_mstruct_chg = .false.
938
939 IF (PRESENT(rho_changed)) THEN
940 IF (rho_changed) ks_env%rho_changed = .true.
941 END IF
942
943 IF (PRESENT(potential_changed)) THEN
944 IF (potential_changed) ks_env%potential_changed = .true.
945 END IF
946
947 IF (PRESENT(s_mstruct_changed)) THEN
948 IF (s_mstruct_changed) my_mstruct_chg = .true.
949 END IF
950
951 IF (PRESENT(full_reset)) THEN
952 IF (full_reset) THEN
953 ks_env%potential_changed = .true.
954 my_mstruct_chg = .true.
955 END IF
956 END IF
957
958 IF (my_mstruct_chg) THEN
959 ks_env%s_mstruct_changed = .true.
960 ! *** deallocate matrices that will have the wrong structure ***
961 CALL kpoint_transitional_release(ks_env%matrix_ks)
962 !TODO: deallocate imaginary parts as well
963 IF (ks_env%complex_ks) THEN
964 CALL kpoint_transitional_release(ks_env%matrix_ks_im)
965 END IF
966 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_im)
967 !CALL dbcsr_deallocate_matrix_set(ks_env%matrix_ks_aux_fit_im)
968 END IF
969
970 CALL timestop(handle)
971
972 END SUBROUTINE qs_ks_did_change
973
974END 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:805
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:629
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:252
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::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::qs_ks_release
subroutine, public qs_ks_release(ks_env)
releases the ks_env (see doc/ReferenceCounting.html)
Definition qs_ks_types.F:730
qs_ks_types::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:927
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:333
qs_ks_types::qs_ks_part_release
subroutine, public qs_ks_part_release(ks_env)
releases part of the ks_env
Definition qs_ks_types.F:833
qs_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:215
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: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: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:570
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_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:150
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:136
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