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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 ! **************************************************************************************************
15 MODULE 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 
205 CONTAINS
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 
966 END 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::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_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::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