Line data Source code
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_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 :
207 : CONTAINS
208 :
209 : ! **************************************************************************************************
210 : !> \brief Allocates a new instance of ks_env.
211 : !> \param ks_env ...
212 : !> \author Ole Schuett
213 : ! **************************************************************************************************
214 6686 : SUBROUTINE qs_ks_env_create(ks_env)
215 : TYPE(qs_ks_env_type), INTENT(OUT) :: ks_env
216 :
217 6686 : ALLOCATE (ks_env%rho)
218 6686 : CALL qs_rho_create(ks_env%rho)
219 6686 : ALLOCATE (ks_env%rho_xc)
220 6686 : CALL qs_rho_create(ks_env%rho_xc)
221 6686 : 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 9384732 : 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 9384732 : IF (.NOT. ASSOCIATED(ks_env%subsys)) CPABORT("get_ks_env: subsys not associated")
390 :
391 9384732 : IF (PRESENT(s_mstruct_changed)) s_mstruct_changed = ks_env%s_mstruct_changed
392 9384732 : IF (PRESENT(rho_changed)) rho_changed = ks_env%rho_changed
393 9384732 : IF (PRESENT(potential_changed)) potential_changed = ks_env%potential_changed
394 9384732 : IF (PRESENT(forces_up_to_date)) forces_up_to_date = ks_env%forces_up_to_date
395 9384732 : IF (PRESENT(complex_ks)) complex_ks = ks_env%complex_ks
396 9384732 : IF (PRESENT(v_hartree_rspace)) v_hartree_rspace => ks_env%v_hartree_rspace
397 :
398 9384732 : IF (PRESENT(matrix_ks)) matrix_ks => get_1d_pointer(ks_env%matrix_ks)
399 9384732 : IF (PRESENT(matrix_s)) matrix_s => get_1d_pointer(ks_env%matrix_s)
400 9384732 : IF (PRESENT(matrix_s_RI_aux)) matrix_s_RI_aux => get_1d_pointer(ks_env%matrix_s_RI_aux)
401 9384732 : IF (PRESENT(kinetic)) kinetic => get_1d_pointer(ks_env%kinetic)
402 9384732 : IF (PRESENT(matrix_h)) matrix_h => get_1d_pointer(ks_env%matrix_h)
403 9384732 : IF (PRESENT(matrix_h_im)) matrix_h_im => get_1d_pointer(ks_env%matrix_h_im)
404 9384732 : IF (PRESENT(matrix_w)) matrix_w => get_1d_pointer(ks_env%matrix_w)
405 9384732 : IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
406 :
407 9384732 : IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
408 9384732 : IF (PRESENT(matrix_ks_im_kp)) matrix_ks_im_kp => get_2d_pointer(ks_env%matrix_ks_im)
409 9384732 : IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s)
410 9384732 : IF (PRESENT(matrix_s_RI_aux_kp)) matrix_s_RI_aux_kp => get_2d_pointer(ks_env%matrix_s_RI_aux)
411 9384732 : IF (PRESENT(matrix_w_kp)) matrix_w_kp => get_2d_pointer(ks_env%matrix_w)
412 9384732 : IF (PRESENT(kinetic_kp)) kinetic_kp => get_2d_pointer(ks_env%kinetic)
413 9384732 : IF (PRESENT(matrix_h_kp)) matrix_h_kp => get_2d_pointer(ks_env%matrix_h)
414 9384732 : IF (PRESENT(matrix_h_im_kp)) matrix_h_im_kp => get_2d_pointer(ks_env%matrix_h_im)
415 9384732 : IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
416 9384732 : IF (PRESENT(matrix_ks_im)) matrix_ks_im => get_1d_pointer(ks_env%matrix_ks_im)
417 :
418 9384732 : IF (PRESENT(matrix_p_mp2)) matrix_p_mp2 => ks_env%matrix_p_mp2
419 9384732 : IF (PRESENT(matrix_p_mp2_admm)) matrix_p_mp2_admm => ks_env%matrix_p_mp2_admm
420 9384732 : IF (PRESENT(rho)) rho => ks_env%rho
421 9384732 : IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
422 9384732 : IF (PRESENT(rho_core)) rho_core => ks_env%rho_core
423 9384732 : IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc
424 9384732 : IF (PRESENT(rho_nlcc_g)) rho_nlcc_g => ks_env%rho_nlcc_g
425 9384732 : IF (PRESENT(vppl)) vppl => ks_env%vppl
426 9384732 : IF (PRESENT(vee)) vee => ks_env%vee
427 :
428 9384732 : IF (PRESENT(neighbor_list_id)) neighbor_list_id = ks_env%neighbor_list_id
429 9384732 : IF (PRESENT(sab_orb)) sab_orb => ks_env%sab_orb
430 9384732 : IF (PRESENT(sab_all)) sab_all => ks_env%sab_all
431 9384732 : IF (PRESENT(sab_vdw)) sab_vdw => ks_env%sab_vdw
432 9384732 : IF (PRESENT(sab_scp)) sab_scp => ks_env%sab_scp
433 9384732 : IF (PRESENT(sac_ae)) sac_ae => ks_env%sac_ae
434 9384732 : IF (PRESENT(sac_ppl)) sac_ppl => ks_env%sac_ppl
435 9384732 : IF (PRESENT(sac_lri)) sac_lri => ks_env%sac_lri
436 9384732 : IF (PRESENT(sap_ppnl)) sap_ppnl => ks_env%sap_ppnl
437 9384732 : IF (PRESENT(sap_oce)) sap_oce => ks_env%sap_oce
438 9384732 : IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
439 9384732 : IF (PRESENT(sab_lrc)) sab_lrc => ks_env%sab_lrc
440 9384732 : IF (PRESENT(sab_tbe)) sab_tbe => ks_env%sab_tbe
441 9384732 : IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe
442 9384732 : IF (PRESENT(sab_core)) sab_core => ks_env%sab_core
443 9384732 : IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
444 9384732 : IF (PRESENT(sab_xtb_pp)) sab_xtb_pp => ks_env%sab_xtb_pp
445 9384732 : IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond
446 9384732 : IF (PRESENT(sab_almo)) sab_almo => ks_env%sab_almo
447 9384732 : IF (PRESENT(sab_kp)) sab_kp => ks_env%sab_kp
448 9384732 : IF (PRESENT(sab_kp_nosym)) sab_kp_nosym => ks_env%sab_kp_nosym
449 9384732 : IF (PRESENT(dft_control)) dft_control => ks_env%dft_control
450 9384732 : IF (PRESENT(dbcsr_dist)) dbcsr_dist => ks_env%dbcsr_dist
451 9384732 : IF (PRESENT(distribution_2d)) distribution_2d => ks_env%distribution_2d
452 9384732 : IF (PRESENT(pw_env)) pw_env => ks_env%pw_env
453 9384732 : IF (PRESENT(para_env)) para_env => ks_env%para_env
454 9384732 : IF (PRESENT(blacs_env)) blacs_env => ks_env%blacs_env
455 :
456 9384732 : IF (PRESENT(task_list)) task_list => ks_env%task_list
457 9384732 : IF (PRESENT(task_list_soft)) task_list_soft => ks_env%task_list_soft
458 :
459 9384732 : IF (PRESENT(kpoints)) kpoints => ks_env%kpoints
460 9384732 : IF (PRESENT(do_kpoints)) THEN
461 639001 : do_kpoints = (ks_env%kpoints%nkp > 0)
462 : END IF
463 :
464 9384732 : 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 9384732 : nelectron_spin=nelectron_spin)
486 :
487 9384732 : 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 622108 : 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 622108 : IF (PRESENT(s_mstruct_changed)) ks_env%s_mstruct_changed = s_mstruct_changed
604 622108 : IF (PRESENT(rho_changed)) ks_env%rho_changed = rho_changed
605 622108 : IF (PRESENT(potential_changed)) ks_env%potential_changed = potential_changed
606 622108 : IF (PRESENT(forces_up_to_date)) ks_env%forces_up_to_date = forces_up_to_date
607 622108 : IF (PRESENT(complex_ks)) ks_env%complex_ks = complex_ks
608 622108 : IF (ks_env%s_mstruct_changed .OR. ks_env%potential_changed .OR. ks_env%rho_changed) &
609 347445 : ks_env%forces_up_to_date = .FALSE.
610 622108 : IF (PRESENT(v_hartree_rspace)) ks_env%v_hartree_rspace => v_hartree_rspace
611 :
612 622108 : IF (PRESENT(matrix_h)) CALL set_1d_pointer(ks_env%matrix_h, matrix_h)
613 622108 : IF (PRESENT(matrix_h_kp)) CALL set_2d_pointer(ks_env%matrix_h, matrix_h_kp)
614 :
615 622108 : IF (PRESENT(matrix_h_im)) CALL set_1d_pointer(ks_env%matrix_h_im, matrix_h_im)
616 622108 : IF (PRESENT(matrix_h_im_kp)) CALL set_2d_pointer(ks_env%matrix_h_im, matrix_h_im_kp)
617 :
618 622108 : IF (PRESENT(matrix_ks)) CALL set_1d_pointer(ks_env%matrix_ks, matrix_ks)
619 622108 : IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
620 :
621 622108 : IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
622 622108 : IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
623 :
624 622108 : IF (PRESENT(matrix_s)) CALL set_1d_pointer(ks_env%matrix_s, matrix_s)
625 622108 : IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
626 :
627 622108 : IF (PRESENT(kinetic)) CALL set_1d_pointer(ks_env%kinetic, kinetic)
628 622108 : IF (PRESENT(kinetic_kp)) CALL set_2d_pointer(ks_env%kinetic, kinetic_kp)
629 :
630 622108 : IF (PRESENT(matrix_w)) CALL set_1d_pointer(ks_env%matrix_w, matrix_w)
631 622108 : IF (PRESENT(matrix_w_kp)) CALL set_2d_pointer(ks_env%matrix_w, matrix_w_kp)
632 :
633 622108 : IF (PRESENT(matrix_s_RI_aux)) CALL set_1d_pointer(ks_env%matrix_s_RI_aux, matrix_s_RI_aux)
634 622108 : IF (PRESENT(matrix_s_RI_aux_kp)) CALL set_2d_pointer(ks_env%matrix_s_RI_aux, matrix_s_RI_aux_kp)
635 :
636 622108 : IF (PRESENT(matrix_ks_im)) CALL set_1d_pointer(ks_env%matrix_ks_im, matrix_ks_im)
637 622108 : IF (PRESENT(matrix_ks_im_kp)) CALL set_2d_pointer(ks_env%matrix_ks_im, matrix_ks_im_kp)
638 :
639 622108 : IF (PRESENT(matrix_p_mp2)) ks_env%matrix_p_mp2 => matrix_p_mp2
640 622108 : IF (PRESENT(matrix_p_mp2_admm)) ks_env%matrix_p_mp2_admm => matrix_p_mp2_admm
641 622108 : IF (PRESENT(rho_core)) ks_env%rho_core => rho_core
642 622108 : IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc
643 622108 : IF (PRESENT(rho_nlcc_g)) ks_env%rho_nlcc_g => rho_nlcc_g
644 622108 : IF (PRESENT(vppl)) ks_env%vppl => vppl
645 622108 : IF (PRESENT(vee)) ks_env%vee => vee
646 :
647 622108 : IF (PRESENT(neighbor_list_id)) ks_env%neighbor_list_id = neighbor_list_id
648 622108 : IF (PRESENT(kpoints)) ks_env%kpoints => kpoints
649 622108 : IF (PRESENT(sab_orb)) ks_env%sab_orb => sab_orb
650 622108 : IF (PRESENT(sab_vdw)) ks_env%sab_vdw => sab_vdw
651 622108 : IF (PRESENT(sab_scp)) ks_env%sab_scp => sab_scp
652 622108 : IF (PRESENT(sab_all)) ks_env%sab_all => sab_all
653 622108 : IF (PRESENT(sac_ae)) ks_env%sac_ae => sac_ae
654 622108 : IF (PRESENT(sac_ppl)) ks_env%sac_ppl => sac_ppl
655 622108 : IF (PRESENT(sac_lri)) ks_env%sac_lri => sac_lri
656 622108 : IF (PRESENT(sap_ppnl)) ks_env%sap_ppnl => sap_ppnl
657 622108 : IF (PRESENT(sap_oce)) ks_env%sap_oce => sap_oce
658 622108 : IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
659 622108 : IF (PRESENT(sab_lrc)) ks_env%sab_lrc => sab_lrc
660 622108 : IF (PRESENT(sab_tbe)) ks_env%sab_tbe => sab_tbe
661 622108 : IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe
662 622108 : IF (PRESENT(sab_core)) ks_env%sab_core => sab_core
663 622108 : IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
664 622108 : IF (PRESENT(sab_xtb_pp)) ks_env%sab_xtb_pp => sab_xtb_pp
665 622108 : IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond
666 622108 : IF (PRESENT(sab_almo)) ks_env%sab_almo => sab_almo
667 622108 : IF (PRESENT(sab_kp)) ks_env%sab_kp => sab_kp
668 622108 : IF (PRESENT(sab_kp_nosym)) ks_env%sab_kp_nosym => sab_kp_nosym
669 :
670 622108 : IF (PRESENT(task_list)) ks_env%task_list => task_list
671 622108 : IF (PRESENT(task_list_soft)) ks_env%task_list_soft => task_list_soft
672 :
673 622108 : IF (PRESENT(subsys)) THEN
674 6686 : IF (ASSOCIATED(ks_env%subsys)) THEN
675 0 : IF (ASSOCIATED(ks_env%subsys, subsys)) THEN
676 0 : CALL qs_subsys_release(ks_env%subsys)
677 0 : DEALLOCATE (ks_env%subsys)
678 : END IF
679 : END IF
680 6686 : ks_env%subsys => subsys
681 : END IF
682 622108 : IF (PRESENT(dft_control)) THEN
683 6686 : IF (ASSOCIATED(ks_env%dft_control)) THEN
684 0 : IF (.NOT. ASSOCIATED(ks_env%dft_control, dft_control)) THEN
685 0 : CALL dft_control_release(ks_env%dft_control)
686 0 : DEALLOCATE (ks_env%dft_control)
687 : END IF
688 : END IF
689 6686 : ks_env%dft_control => dft_control
690 : END IF
691 622108 : IF (PRESENT(dbcsr_dist)) THEN
692 6686 : IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
693 0 : IF (.NOT. ASSOCIATED(ks_env%dbcsr_dist, dbcsr_dist)) THEN
694 0 : CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
695 0 : DEALLOCATE (ks_env%dbcsr_dist)
696 : END IF
697 : END IF
698 6686 : ks_env%dbcsr_dist => dbcsr_dist
699 : END IF
700 622108 : IF (PRESENT(distribution_2d)) THEN
701 6686 : CALL distribution_2d_retain(distribution_2d)
702 6686 : CALL distribution_2d_release(ks_env%distribution_2d)
703 6686 : ks_env%distribution_2d => distribution_2d
704 : END IF
705 622108 : IF (PRESENT(pw_env)) THEN
706 6686 : CALL pw_env_retain(pw_env)
707 6686 : CALL pw_env_release(ks_env%pw_env)
708 6686 : ks_env%pw_env => pw_env
709 : END IF
710 622108 : IF (PRESENT(para_env)) THEN
711 6686 : CALL para_env%retain()
712 6686 : CALL mp_para_env_release(ks_env%para_env)
713 6686 : ks_env%para_env => para_env
714 : END IF
715 622108 : IF (PRESENT(blacs_env)) THEN
716 6686 : CALL blacs_env%retain()
717 6686 : CALL cp_blacs_env_release(ks_env%blacs_env)
718 6686 : ks_env%blacs_env => blacs_env
719 : END IF
720 622108 : 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 6686 : SUBROUTINE qs_ks_release(ks_env)
730 : TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
731 :
732 6686 : IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
733 6677 : CALL ks_env%v_hartree_rspace%release()
734 6677 : DEALLOCATE (ks_env%v_hartree_rspace)
735 : END IF
736 :
737 6686 : CALL kpoint_transitional_release(ks_env%matrix_ks)
738 6686 : CALL kpoint_transitional_release(ks_env%matrix_ks_im)
739 6686 : CALL kpoint_transitional_release(ks_env%matrix_h)
740 6686 : CALL kpoint_transitional_release(ks_env%matrix_h_im)
741 6686 : CALL kpoint_transitional_release(ks_env%matrix_vxc)
742 6686 : CALL kpoint_transitional_release(ks_env%matrix_s)
743 6686 : CALL kpoint_transitional_release(ks_env%matrix_w)
744 6686 : CALL kpoint_transitional_release(ks_env%kinetic)
745 6686 : CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
746 :
747 6686 : IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
748 190 : CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
749 6686 : IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
750 36 : CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
751 6686 : IF (ASSOCIATED(ks_env%rho)) THEN
752 6677 : CALL qs_rho_release(ks_env%rho)
753 6677 : DEALLOCATE (ks_env%rho)
754 : END IF
755 6686 : IF (ASSOCIATED(ks_env%rho_xc)) THEN
756 6677 : CALL qs_rho_release(ks_env%rho_xc)
757 6677 : DEALLOCATE (ks_env%rho_xc)
758 : END IF
759 6686 : IF (ASSOCIATED(ks_env%distribution_2d)) &
760 6686 : CALL distribution_2d_release(ks_env%distribution_2d)
761 6686 : IF (ASSOCIATED(ks_env%task_list)) &
762 4323 : CALL deallocate_task_list(ks_env%task_list)
763 6686 : IF (ASSOCIATED(ks_env%task_list_soft)) &
764 920 : CALL deallocate_task_list(ks_env%task_list_soft)
765 :
766 6686 : IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
767 12 : CALL ks_env%rho_nlcc_g%release()
768 12 : DEALLOCATE (ks_env%rho_nlcc_g)
769 : END IF
770 6686 : IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
771 12 : CALL ks_env%rho_nlcc%release()
772 12 : DEALLOCATE (ks_env%rho_nlcc)
773 : END IF
774 6686 : IF (ASSOCIATED(ks_env%rho_core)) THEN
775 4487 : CALL ks_env%rho_core%release()
776 4487 : DEALLOCATE (ks_env%rho_core)
777 : END IF
778 6686 : IF (ASSOCIATED(ks_env%vppl)) THEN
779 8 : CALL ks_env%vppl%release()
780 8 : DEALLOCATE (ks_env%vppl)
781 : END IF
782 6686 : IF (ASSOCIATED(ks_env%vee)) THEN
783 16 : CALL ks_env%vee%release()
784 16 : DEALLOCATE (ks_env%vee)
785 : END IF
786 6686 : IF (ASSOCIATED(ks_env%dbcsr_dist)) THEN
787 6686 : CALL dbcsr_distribution_release(ks_env%dbcsr_dist)
788 6686 : DEALLOCATE (ks_env%dbcsr_dist)
789 : END IF
790 :
791 6686 : CALL release_neighbor_list_sets(ks_env%sab_orb)
792 6686 : CALL release_neighbor_list_sets(ks_env%sac_ae)
793 6686 : CALL release_neighbor_list_sets(ks_env%sac_ppl)
794 6686 : CALL release_neighbor_list_sets(ks_env%sac_lri)
795 6686 : CALL release_neighbor_list_sets(ks_env%sap_ppnl)
796 6686 : CALL release_neighbor_list_sets(ks_env%sap_oce)
797 6686 : CALL release_neighbor_list_sets(ks_env%sab_se)
798 6686 : CALL release_neighbor_list_sets(ks_env%sab_vdw)
799 6686 : CALL release_neighbor_list_sets(ks_env%sab_scp)
800 6686 : CALL release_neighbor_list_sets(ks_env%sab_tbe)
801 6686 : CALL release_neighbor_list_sets(ks_env%sab_xtbe)
802 6686 : CALL release_neighbor_list_sets(ks_env%sab_core)
803 6686 : CALL release_neighbor_list_sets(ks_env%sab_xb)
804 6686 : CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
805 6686 : CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
806 6686 : CALL release_neighbor_list_sets(ks_env%sab_all)
807 6686 : CALL release_neighbor_list_sets(ks_env%sab_lrc)
808 6686 : CALL release_neighbor_list_sets(ks_env%sab_almo)
809 6686 : CALL release_neighbor_list_sets(ks_env%sab_kp)
810 6686 : CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
811 6686 : IF (ASSOCIATED(ks_env%dft_control)) THEN
812 6686 : CALL dft_control_release(ks_env%dft_control)
813 6686 : DEALLOCATE (ks_env%dft_control)
814 : END IF
815 6686 : CALL kpoint_release(ks_env%kpoints)
816 6686 : IF (ASSOCIATED(ks_env%subsys)) THEN
817 6686 : CALL qs_subsys_release(ks_env%subsys)
818 6686 : DEALLOCATE (ks_env%subsys)
819 : END IF
820 6686 : CALL pw_env_release(ks_env%pw_env)
821 6686 : CALL mp_para_env_release(ks_env%para_env)
822 6686 : CALL cp_blacs_env_release(ks_env%blacs_env)
823 :
824 6686 : 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 9 : SUBROUTINE qs_ks_part_release(ks_env)
833 : TYPE(qs_ks_env_type), INTENT(INOUT) :: ks_env
834 :
835 9 : IF (ASSOCIATED(ks_env%v_hartree_rspace)) THEN
836 9 : CALL ks_env%v_hartree_rspace%release()
837 9 : DEALLOCATE (ks_env%v_hartree_rspace)
838 : END IF
839 :
840 9 : CALL kpoint_transitional_release(ks_env%matrix_h)
841 9 : CALL kpoint_transitional_release(ks_env%matrix_h_im)
842 9 : CALL kpoint_transitional_release(ks_env%matrix_ks_im)
843 9 : CALL kpoint_transitional_release(ks_env%matrix_vxc)
844 9 : CALL kpoint_transitional_release(ks_env%matrix_w)
845 9 : CALL kpoint_transitional_release(ks_env%kinetic)
846 9 : CALL kpoint_transitional_release(ks_env%matrix_s_RI_aux)
847 :
848 9 : IF (ASSOCIATED(ks_env%matrix_p_mp2)) &
849 0 : CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2)
850 9 : IF (ASSOCIATED(ks_env%matrix_p_mp2_admm)) &
851 0 : CALL dbcsr_deallocate_matrix_set(ks_env%matrix_p_mp2_admm)
852 9 : IF (ASSOCIATED(ks_env%rho)) THEN
853 9 : CALL qs_rho_release(ks_env%rho)
854 9 : DEALLOCATE (ks_env%rho)
855 : END IF
856 9 : IF (ASSOCIATED(ks_env%rho_xc)) THEN
857 9 : CALL qs_rho_release(ks_env%rho_xc)
858 9 : DEALLOCATE (ks_env%rho_xc)
859 : END IF
860 9 : IF (ASSOCIATED(ks_env%task_list)) &
861 9 : CALL deallocate_task_list(ks_env%task_list)
862 9 : IF (ASSOCIATED(ks_env%task_list_soft)) &
863 0 : CALL deallocate_task_list(ks_env%task_list_soft)
864 :
865 9 : IF (ASSOCIATED(ks_env%rho_nlcc_g)) THEN
866 0 : CALL ks_env%rho_nlcc_g%release()
867 0 : DEALLOCATE (ks_env%rho_nlcc_g)
868 : END IF
869 9 : IF (ASSOCIATED(ks_env%rho_nlcc)) THEN
870 0 : CALL ks_env%rho_nlcc%release()
871 0 : DEALLOCATE (ks_env%rho_nlcc)
872 : END IF
873 9 : IF (ASSOCIATED(ks_env%rho_core)) THEN
874 9 : CALL ks_env%rho_core%release()
875 9 : DEALLOCATE (ks_env%rho_core)
876 : END IF
877 9 : IF (ASSOCIATED(ks_env%vppl)) THEN
878 0 : CALL ks_env%vppl%release()
879 0 : DEALLOCATE (ks_env%vppl)
880 : END IF
881 9 : IF (ASSOCIATED(ks_env%vee)) THEN
882 0 : CALL ks_env%vee%release()
883 0 : DEALLOCATE (ks_env%vee)
884 : END IF
885 :
886 9 : CALL release_neighbor_list_sets(ks_env%sac_ae)
887 9 : CALL release_neighbor_list_sets(ks_env%sac_ppl)
888 9 : CALL release_neighbor_list_sets(ks_env%sac_lri)
889 9 : CALL release_neighbor_list_sets(ks_env%sap_ppnl)
890 9 : CALL release_neighbor_list_sets(ks_env%sap_oce)
891 9 : CALL release_neighbor_list_sets(ks_env%sab_se)
892 9 : CALL release_neighbor_list_sets(ks_env%sab_vdw)
893 9 : CALL release_neighbor_list_sets(ks_env%sab_scp)
894 9 : CALL release_neighbor_list_sets(ks_env%sab_tbe)
895 9 : CALL release_neighbor_list_sets(ks_env%sab_xtbe)
896 9 : CALL release_neighbor_list_sets(ks_env%sab_core)
897 9 : CALL release_neighbor_list_sets(ks_env%sab_xb)
898 9 : CALL release_neighbor_list_sets(ks_env%sab_xtb_pp)
899 9 : CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
900 9 : CALL release_neighbor_list_sets(ks_env%sab_all)
901 9 : CALL release_neighbor_list_sets(ks_env%sab_lrc)
902 9 : CALL release_neighbor_list_sets(ks_env%sab_almo)
903 9 : CALL release_neighbor_list_sets(ks_env%sab_kp)
904 9 : CALL release_neighbor_list_sets(ks_env%sab_kp_nosym)
905 9 : CALL kpoint_release(ks_env%kpoints)
906 9 : CALL pw_env_release(ks_env%pw_env, ks_env%para_env)
907 9 : 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 200008 : 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 200008 : CALL timeset(routineN, handle)
937 200008 : my_mstruct_chg = .FALSE.
938 :
939 200008 : IF (PRESENT(rho_changed)) THEN
940 178433 : IF (rho_changed) ks_env%rho_changed = .TRUE.
941 : END IF
942 :
943 200008 : IF (PRESENT(potential_changed)) THEN
944 2525 : IF (potential_changed) ks_env%potential_changed = .TRUE.
945 : END IF
946 :
947 200008 : IF (PRESENT(s_mstruct_changed)) THEN
948 20372 : IF (s_mstruct_changed) my_mstruct_chg = .TRUE.
949 : END IF
950 :
951 200008 : IF (PRESENT(full_reset)) THEN
952 0 : IF (full_reset) THEN
953 0 : ks_env%potential_changed = .TRUE.
954 : my_mstruct_chg = .TRUE.
955 : END IF
956 : END IF
957 :
958 200008 : IF (my_mstruct_chg) THEN
959 20372 : ks_env%s_mstruct_changed = .TRUE.
960 : ! *** deallocate matrices that will have the wrong structure ***
961 20372 : CALL kpoint_transitional_release(ks_env%matrix_ks)
962 : !TODO: deallocate imaginary parts as well
963 20372 : IF (ks_env%complex_ks) THEN
964 98 : 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 200008 : CALL timestop(handle)
971 :
972 200008 : END SUBROUTINE qs_ks_did_change
973 :
974 0 : END MODULE qs_ks_types
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