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qs_rho_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief methods of the rho structure (defined in qs_rho_types)
10!> \par History
11!> 08.2002 created [fawzi]
12!> 08.2014 kpoints [JGH]
13!> \author Fawzi Mohamed
14! **************************************************************************************************
15MODULE qs_rho_methods
16 USE admm_types, ONLY: get_admm_env
17 USE atomic_kind_types, ONLY: atomic_kind_type
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: &
20 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, &
21 dbcsr_type_antisymmetric, dbcsr_type_symmetric
22 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
23 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
24 dbcsr_deallocate_matrix_set
25 USE cp_log_handling, ONLY: cp_to_string
26 USE kinds, ONLY: default_string_length,&
27 dp
28 USE kpoint_types, ONLY: get_kpoint_info,&
29 kpoint_type
30 USE lri_environment_methods, ONLY: calculate_lri_densities
31 USE lri_environment_types, ONLY: lri_density_type,&
32 lri_environment_type
33 USE message_passing, ONLY: mp_para_env_type
34 USE pw_env_types, ONLY: pw_env_get,&
35 pw_env_type
36 USE pw_methods, ONLY: pw_axpy,&
37 pw_copy,&
38 pw_scale,&
39 pw_zero
40 USE pw_pool_types, ONLY: pw_pool_type
41 USE pw_types, ONLY: pw_c1d_gs_type,&
42 pw_r3d_rs_type
43 USE qs_collocate_density, ONLY: calculate_drho_elec,&
44 calculate_rho_elec
45 USE qs_environment_types, ONLY: get_qs_env,&
46 qs_environment_type,&
47 set_qs_env
48 USE qs_harris_types, ONLY: harris_type
49 USE qs_harris_utils, ONLY: calculate_harris_density
50 USE qs_kind_types, ONLY: qs_kind_type
51 USE qs_ks_types, ONLY: get_ks_env,&
52 qs_ks_env_type
53 USE qs_local_rho_types, ONLY: local_rho_type
54 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
55 USE qs_oce_types, ONLY: oce_matrix_type
56 USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
57 USE qs_rho_atom_types, ONLY: rho_atom_type
58 USE qs_rho_types, ONLY: qs_rho_clear,&
59 qs_rho_get,&
60 qs_rho_set,&
61 qs_rho_type
62 USE ri_environment_methods, ONLY: calculate_ri_densities
63 USE task_list_types, ONLY: task_list_type
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67 PRIVATE
68
69 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_methods'
71
72 PUBLIC :: qs_rho_update_rho, qs_rho_update_tddfpt, &
73 qs_rho_rebuild, qs_rho_copy, qs_rho_scale_and_add, &
74 qs_rho_scale_and_add_b
75 PUBLIC :: duplicate_rho_type, allocate_rho_ao_imag_from_real
76
77CONTAINS
78
79! **************************************************************************************************
80!> \brief rebuilds rho (if necessary allocating and initializing it)
81!> \param rho the rho type to rebuild (defaults to qs_env%rho)
82!> \param qs_env the environment to which rho belongs
83!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
84!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
85!> Defaults to false.
86!> \param admm (use aux_fit basis)
87!> \param pw_env_external external plane wave environment
88!> \par History
89!> 11.2002 created replacing qs_rho_create and qs_env_rebuild_rho[fawzi]
90!> \author Fawzi Mohamed
91!> \note
92!> needs updated pw pools, s, s_mstruct and h in qs_env.
93!> The use of p to keep the structure of h (needed for the forces)
94!> is ugly and should be removed.
95!> Change so that it does not allocate a subcomponent if it is not
96!> associated and not requested?
97! **************************************************************************************************
98 SUBROUTINE qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
99 TYPE(qs_rho_type), INTENT(INOUT) :: rho
100 TYPE(qs_environment_type), POINTER :: qs_env
101 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids, admm
102 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
103
104 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_rho_rebuild'
105
106 CHARACTER(LEN=default_string_length) :: headline
107 INTEGER :: handle, i, ic, j, nimg, nspins
108 LOGICAL :: do_kpoints, my_admm, my_rebuild_ao, &
109 my_rebuild_grids, rho_ao_is_complex
110 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
111 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_im_kp, rho_ao_kp
112 TYPE(dbcsr_type), POINTER :: refmatrix, tmatrix
113 TYPE(dft_control_type), POINTER :: dft_control
114 TYPE(kpoint_type), POINTER :: kpoints
115 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
116 POINTER :: sab_orb
117 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g, tau_g
118 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g
119 TYPE(pw_env_type), POINTER :: pw_env
120 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
121 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau_r
122 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r
123 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs
124
125 CALL timeset(routinen, handle)
126
127 NULLIFY (pw_env, auxbas_pw_pool, matrix_s_kp, dft_control)
128 NULLIFY (tot_rho_r, rho_ao_kp, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g, rho_ao_im_kp)
129 NULLIFY (rho_r_sccs)
130 NULLIFY (sab_orb)
131 my_rebuild_ao = .true.
132 my_rebuild_grids = .true.
133 my_admm = .false.
134 IF (PRESENT(rebuild_ao)) my_rebuild_ao = rebuild_ao
135 IF (PRESENT(rebuild_grids)) my_rebuild_grids = rebuild_grids
136 IF (PRESENT(admm)) my_admm = admm
137
138 CALL get_qs_env(qs_env, &
139 kpoints=kpoints, &
140 do_kpoints=do_kpoints, &
141 pw_env=pw_env, &
142 dft_control=dft_control)
143 IF (PRESENT(pw_env_external)) &
144 pw_env => pw_env_external
145
146 nimg = dft_control%nimages
147
148 IF (my_admm) THEN
149 CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_orb, matrix_s_aux_fit_kp=matrix_s_kp)
150 ELSE
151 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp)
152
153 IF (do_kpoints) THEN
154 CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
155 ELSE
156 CALL get_qs_env(qs_env, sab_orb=sab_orb)
157 END IF
158 END IF
159 refmatrix => matrix_s_kp(1, 1)%matrix
160
161 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
162 nspins = dft_control%nspins
163
164 CALL qs_rho_get(rho, &
165 tot_rho_r=tot_rho_r, &
166 rho_ao_kp=rho_ao_kp, &
167 rho_ao_im_kp=rho_ao_im_kp, &
168 rho_r=rho_r, &
169 rho_g=rho_g, &
170 drho_r=drho_r, &
171 drho_g=drho_g, &
172 tau_r=tau_r, &
173 tau_g=tau_g, &
174 rho_r_sccs=rho_r_sccs, &
175 complex_rho_ao=rho_ao_is_complex)
176
177 IF (.NOT. ASSOCIATED(tot_rho_r)) THEN
178 ALLOCATE (tot_rho_r(nspins))
179 tot_rho_r = 0.0_dp
180 CALL qs_rho_set(rho, tot_rho_r=tot_rho_r)
181 END IF
182
183 ! rho_ao
184 IF (my_rebuild_ao .OR. (.NOT. ASSOCIATED(rho_ao_kp))) THEN
185 IF (ASSOCIATED(rho_ao_kp)) &
186 CALL dbcsr_deallocate_matrix_set(rho_ao_kp)
187 ! Create a new density matrix set
188 CALL dbcsr_allocate_matrix_set(rho_ao_kp, nspins, nimg)
189 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp)
190 DO i = 1, nspins
191 DO ic = 1, nimg
192 IF (nspins > 1) THEN
193 IF (i == 1) THEN
194 headline = "DENSITY MATRIX FOR ALPHA SPIN"
195 ELSE
196 headline = "DENSITY MATRIX FOR BETA SPIN"
197 END IF
198 ELSE
199 headline = "DENSITY MATRIX"
200 END IF
201 ALLOCATE (rho_ao_kp(i, ic)%matrix)
202 tmatrix => rho_ao_kp(i, ic)%matrix
203 CALL dbcsr_create(matrix=tmatrix, template=refmatrix, name=trim(headline), &
204 matrix_type=dbcsr_type_symmetric)
205 CALL cp_dbcsr_alloc_block_from_nbl(tmatrix, sab_orb)
206 CALL dbcsr_set(tmatrix, 0.0_dp)
207 END DO
208 END DO
209 IF (rho_ao_is_complex) THEN
210 IF (ASSOCIATED(rho_ao_im_kp)) THEN
211 CALL dbcsr_deallocate_matrix_set(rho_ao_im_kp)
212 END IF
213 CALL dbcsr_allocate_matrix_set(rho_ao_im_kp, nspins, nimg)
214 CALL qs_rho_set(rho, rho_ao_im_kp=rho_ao_im_kp)
215 DO i = 1, nspins
216 DO ic = 1, nimg
217 IF (nspins > 1) THEN
218 IF (i == 1) THEN
219 headline = "IMAGINARY PART OF DENSITY MATRIX FOR ALPHA SPIN"
220 ELSE
221 headline = "IMAGINARY PART OF DENSITY MATRIX FOR BETA SPIN"
222 END IF
223 ELSE
224 headline = "IMAGINARY PART OF DENSITY MATRIX"
225 END IF
226 ALLOCATE (rho_ao_im_kp(i, ic)%matrix)
227 tmatrix => rho_ao_im_kp(i, ic)%matrix
228 CALL dbcsr_create(matrix=tmatrix, template=refmatrix, name=trim(headline), &
229 matrix_type=dbcsr_type_antisymmetric)
230 CALL cp_dbcsr_alloc_block_from_nbl(tmatrix, sab_orb)
231 CALL dbcsr_set(tmatrix, 0.0_dp)
232 END DO
233 END DO
234 END IF
235 END IF
236
237 ! rho_r
238 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_r)) THEN
239 IF (ASSOCIATED(rho_r)) THEN
240 DO i = 1, SIZE(rho_r)
241 CALL rho_r(i)%release()
242 END DO
243 DEALLOCATE (rho_r)
244 END IF
245 ALLOCATE (rho_r(nspins))
246 CALL qs_rho_set(rho, rho_r=rho_r)
247 DO i = 1, nspins
248 CALL auxbas_pw_pool%create_pw(rho_r(i))
249 END DO
250 END IF
251
252 ! rho_g
253 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_g)) THEN
254 IF (ASSOCIATED(rho_g)) THEN
255 DO i = 1, SIZE(rho_g)
256 CALL rho_g(i)%release()
257 END DO
258 DEALLOCATE (rho_g)
259 END IF
260 ALLOCATE (rho_g(nspins))
261 CALL qs_rho_set(rho, rho_g=rho_g)
262 DO i = 1, nspins
263 CALL auxbas_pw_pool%create_pw(rho_g(i))
264 END DO
265 END IF
266
267 ! SCCS
268 IF (dft_control%do_sccs) THEN
269 IF (my_rebuild_grids .OR. (.NOT. ASSOCIATED(rho_r_sccs))) THEN
270 IF (ASSOCIATED(rho_r_sccs)) THEN
271 CALL rho_r_sccs%release()
272 DEALLOCATE (rho_r_sccs)
273 END IF
274 ALLOCATE (rho_r_sccs)
275 CALL qs_rho_set(rho, rho_r_sccs=rho_r_sccs)
276 CALL auxbas_pw_pool%create_pw(rho_r_sccs)
277 CALL pw_zero(rho_r_sccs)
278 END IF
279 END IF
280
281 ! allocate drho_r and drho_g if xc_deriv_collocate
282 IF (dft_control%drho_by_collocation) THEN
283 ! drho_r
284 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_r)) THEN
285 IF (ASSOCIATED(drho_r)) THEN
286 DO j = 1, SIZE(drho_r, 2)
287 DO i = 1, SIZE(drho_r, 1)
288 CALL drho_r(i, j)%release()
289 END DO
290 END DO
291 DEALLOCATE (drho_r)
292 END IF
293 ALLOCATE (drho_r(3, nspins))
294 CALL qs_rho_set(rho, drho_r=drho_r)
295 DO j = 1, nspins
296 DO i = 1, 3
297 CALL auxbas_pw_pool%create_pw(drho_r(i, j))
298 END DO
299 END DO
300 END IF
301 ! drho_g
302 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_g)) THEN
303 IF (ASSOCIATED(drho_g)) THEN
304 DO j = 1, SIZE(drho_g, 2)
305 DO i = 1, SIZE(drho_r, 1)
306 CALL drho_g(i, j)%release()
307 END DO
308 END DO
309 DEALLOCATE (drho_g)
310 END IF
311 ALLOCATE (drho_g(3, nspins))
312 CALL qs_rho_set(rho, drho_g=drho_g)
313 DO j = 1, nspins
314 DO i = 1, 3
315 CALL auxbas_pw_pool%create_pw(drho_g(i, j))
316 END DO
317 END DO
318 END IF
319 END IF
320
321 ! allocate tau_r and tau_g if use_kinetic_energy_density
322 IF (dft_control%use_kinetic_energy_density) THEN
323 ! tau_r
324 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_r)) THEN
325 IF (ASSOCIATED(tau_r)) THEN
326 DO i = 1, SIZE(tau_r)
327 CALL tau_r(i)%release()
328 END DO
329 DEALLOCATE (tau_r)
330 END IF
331 ALLOCATE (tau_r(nspins))
332 CALL qs_rho_set(rho, tau_r=tau_r)
333 DO i = 1, nspins
334 CALL auxbas_pw_pool%create_pw(tau_r(i))
335 END DO
336 END IF
337
338 ! tau_g
339 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_g)) THEN
340 IF (ASSOCIATED(tau_g)) THEN
341 DO i = 1, SIZE(tau_g)
342 CALL tau_g(i)%release()
343 END DO
344 DEALLOCATE (tau_g)
345 END IF
346 ALLOCATE (tau_g(nspins))
347 CALL qs_rho_set(rho, tau_g=tau_g)
348 DO i = 1, nspins
349 CALL auxbas_pw_pool%create_pw(tau_g(i))
350 END DO
351 END IF
352 END IF ! use_kinetic_energy_density
353
354 CALL timestop(handle)
355
356 END SUBROUTINE qs_rho_rebuild
357
358! **************************************************************************************************
359!> \brief updates rho_r and rho_g to the rho%rho_ao.
360!> if use_kinetic_energy_density also computes tau_r and tau_g
361!> this works for all ground state and ground state response methods
362!> \param rho_struct the rho structure that should be updated
363!> \param qs_env the qs_env rho_struct refers to
364!> the integrated charge in r space
365!> \param rho_xc_external ...
366!> \param local_rho_set ...
367!> \param task_list_external external task list
368!> \param task_list_external_soft external task list (soft_version)
369!> \param pw_env_external external plane wave environment
370!> \param para_env_external external MPI environment
371!> \par History
372!> 08.2002 created [fawzi]
373!> \author Fawzi Mohamed
374! **************************************************************************************************
375 SUBROUTINE qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, &
376 task_list_external, task_list_external_soft, &
377 pw_env_external, para_env_external)
378 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
379 TYPE(qs_environment_type), POINTER :: qs_env
380 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_xc_external
381 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
382 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external, &
383 task_list_external_soft
384 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
385 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
386
387 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
388 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
389 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
390 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
391 TYPE(dft_control_type), POINTER :: dft_control
392 TYPE(harris_type), POINTER :: harris_env
393 TYPE(kpoint_type), POINTER :: kpoints
394 TYPE(lri_density_type), POINTER :: lri_density
395 TYPE(lri_environment_type), POINTER :: lri_env
396 TYPE(mp_para_env_type), POINTER :: para_env
397 TYPE(qs_ks_env_type), POINTER :: ks_env
398
399 CALL get_qs_env(qs_env, dft_control=dft_control, &
400 atomic_kind_set=atomic_kind_set, &
401 para_env=para_env)
402 IF (PRESENT(para_env_external)) para_env => para_env_external
403
404 IF (qs_env%harris_method) THEN
405 CALL get_qs_env(qs_env, harris_env=harris_env)
406 CALL calculate_harris_density(qs_env, harris_env%rhoin, rho_struct)
407 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
408
409 ELSEIF (dft_control%qs_control%semi_empirical .OR. &
410 dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
411
412 CALL qs_rho_set(rho_struct, rho_r_valid=.false., rho_g_valid=.false.)
413
414 ELSEIF (dft_control%qs_control%lrigpw) THEN
415 cpassert(.NOT. dft_control%use_kinetic_energy_density)
416 cpassert(.NOT. dft_control%drho_by_collocation)
417 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
418 CALL get_qs_env(qs_env, ks_env=ks_env)
419 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
420 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
421 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
422 CALL calculate_lri_densities(lri_env, lri_density, qs_env, rho_ao_kp, cell_to_index, &
423 lri_rho_struct=rho_struct, &
424 atomic_kind_set=atomic_kind_set, &
425 para_env=para_env, &
426 response_density=.false.)
427 CALL set_qs_env(qs_env, lri_density=lri_density)
428 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
429
430 ELSEIF (dft_control%qs_control%rigpw) THEN
431 cpassert(.NOT. dft_control%use_kinetic_energy_density)
432 cpassert(.NOT. dft_control%drho_by_collocation)
433 CALL get_qs_env(qs_env, lri_env=lri_env)
434 CALL qs_rho_get(rho_struct, rho_ao=rho_ao)
435 CALL calculate_ri_densities(lri_env, qs_env, rho_ao, &
436 lri_rho_struct=rho_struct, &
437 atomic_kind_set=atomic_kind_set, &
438 para_env=para_env)
439 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
440
441 ELSE
442 CALL qs_rho_update_rho_low(rho_struct=rho_struct, qs_env=qs_env, &
443 rho_xc_external=rho_xc_external, &
444 local_rho_set=local_rho_set, &
445 task_list_external=task_list_external, &
446 task_list_external_soft=task_list_external_soft, &
447 pw_env_external=pw_env_external, &
448 para_env_external=para_env_external)
449
450 END IF
451
452 END SUBROUTINE qs_rho_update_rho
453
454! **************************************************************************************************
455!> \brief updates rho_r and rho_g to the rho%rho_ao.
456!> if use_kinetic_energy_density also computes tau_r and tau_g
457!> \param rho_struct the rho structure that should be updated
458!> \param qs_env the qs_env rho_struct refers to
459!> the integrated charge in r space
460!> \param rho_xc_external rho structure for GAPW_XC
461!> \param local_rho_set ...
462!> \param pw_env_external external plane wave environment
463!> \param task_list_external external task list (use for default and GAPW)
464!> \param task_list_external_soft external task list (soft density for GAPW_XC)
465!> \param para_env_external ...
466!> \par History
467!> 08.2002 created [fawzi]
468!> \author Fawzi Mohamed
469! **************************************************************************************************
470 SUBROUTINE qs_rho_update_rho_low(rho_struct, qs_env, rho_xc_external, &
471 local_rho_set, pw_env_external, &
472 task_list_external, task_list_external_soft, &
473 para_env_external)
474 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
475 TYPE(qs_environment_type), POINTER :: qs_env
476 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_xc_external
477 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
478 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
479 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external, &
480 task_list_external_soft
481 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
482
483 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_update_rho_low'
484
485 INTEGER :: handle, img, ispin, nimg, nspins
486 LOGICAL :: gapw, gapw_xc
487 REAL(kind=dp) :: dum
488 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r, tot_rho_r_xc
489 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
490 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
491 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp, rho_xc_ao
492 TYPE(dft_control_type), POINTER :: dft_control
493 TYPE(mp_para_env_type), POINTER :: para_env
494 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
495 POINTER :: sab
496 TYPE(oce_matrix_type), POINTER :: oce
497 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g, rho_xc_g, tau_g, tau_xc_g
498 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g, drho_xc_g
499 TYPE(pw_env_type), POINTER :: pw_env
500 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, rho_xc_r, tau_r, tau_xc_r
501 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r, drho_xc_r
502 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
503 TYPE(qs_ks_env_type), POINTER :: ks_env
504 TYPE(qs_rho_type), POINTER :: rho_xc
505 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
506 TYPE(task_list_type), POINTER :: task_list
507
508 CALL timeset(routinen, handle)
509
510 NULLIFY (dft_control, rho_xc, ks_env, rho_ao, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g)
511 NULLIFY (rho_xc_ao, rho_xc_g, rho_xc_r, drho_xc_g, tau_xc_r, tau_xc_g, tot_rho_r, tot_rho_r_xc)
512 NULLIFY (para_env, pw_env, atomic_kind_set)
513
514 CALL get_qs_env(qs_env, &
515 ks_env=ks_env, &
516 dft_control=dft_control, &
517 atomic_kind_set=atomic_kind_set)
518
519 CALL qs_rho_get(rho_struct, &
520 rho_r=rho_r, &
521 rho_g=rho_g, &
522 tot_rho_r=tot_rho_r, &
523 drho_r=drho_r, &
524 drho_g=drho_g, &
525 tau_r=tau_r, &
526 tau_g=tau_g)
527
528 CALL get_qs_env(qs_env, task_list=task_list, &
529 para_env=para_env, pw_env=pw_env)
530 IF (PRESENT(pw_env_external)) pw_env => pw_env_external
531 IF (PRESENT(task_list_external)) task_list => task_list_external
532 IF (PRESENT(para_env_external)) para_env => para_env_external
533
534 nspins = dft_control%nspins
535 nimg = dft_control%nimages
536 gapw = dft_control%qs_control%gapw
537 gapw_xc = dft_control%qs_control%gapw_xc
538
539 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
540 DO ispin = 1, nspins
541 rho_ao => rho_ao_kp(ispin, :)
542 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
543 rho=rho_r(ispin), &
544 rho_gspace=rho_g(ispin), &
545 total_rho=tot_rho_r(ispin), &
546 ks_env=ks_env, soft_valid=gapw, &
547 task_list_external=task_list_external, &
548 pw_env_external=pw_env_external)
549 END DO
550 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
551
552 IF (gapw_xc) THEN
553 IF (PRESENT(rho_xc_external)) THEN
554 rho_xc => rho_xc_external
555 ELSE
556 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_xc)
557 END IF
558 CALL qs_rho_get(rho_xc, &
559 rho_ao_kp=rho_xc_ao, &
560 rho_r=rho_xc_r, &
561 rho_g=rho_xc_g, &
562 tot_rho_r=tot_rho_r_xc)
563 ! copy rho_ao into rho_xc_ao
564 DO ispin = 1, nspins
565 DO img = 1, nimg
566 CALL dbcsr_copy(rho_xc_ao(ispin, img)%matrix, rho_ao_kp(ispin, img)%matrix)
567 END DO
568 END DO
569 DO ispin = 1, nspins
570 rho_ao => rho_xc_ao(ispin, :)
571 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
572 rho=rho_xc_r(ispin), &
573 rho_gspace=rho_xc_g(ispin), &
574 total_rho=tot_rho_r_xc(ispin), &
575 ks_env=ks_env, soft_valid=gapw_xc, &
576 task_list_external=task_list_external_soft, &
577 pw_env_external=pw_env_external)
578 END DO
579 CALL qs_rho_set(rho_xc, rho_r_valid=.true., rho_g_valid=.true.)
580 END IF
581
582 ! GAPW o GAPW_XC require the calculation of hard and soft local densities
583 IF (gapw .OR. gapw_xc) THEN
584 CALL get_qs_env(qs_env=qs_env, &
585 rho_atom_set=rho_atom_set, &
586 qs_kind_set=qs_kind_set, &
587 oce=oce, sab_orb=sab)
588 IF (PRESENT(local_rho_set)) rho_atom_set => local_rho_set%rho_atom_set
589 cpassert(ASSOCIATED(rho_atom_set))
590 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
591 CALL calculate_rho_atom_coeff(qs_env, rho_ao_kp, rho_atom_set, qs_kind_set, oce, sab, para_env)
592 END IF
593
594 IF (.NOT. gapw_xc) THEN
595 ! if needed compute also the gradient of the density
596 IF (dft_control%drho_by_collocation) THEN
597 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
598 cpassert(.NOT. PRESENT(task_list_external))
599 DO ispin = 1, nspins
600 rho_ao => rho_ao_kp(ispin, :)
601 CALL calculate_drho_elec(matrix_p_kp=rho_ao, &
602 drho=drho_r(:, ispin), &
603 drho_gspace=drho_g(:, ispin), &
604 qs_env=qs_env, soft_valid=gapw)
605 END DO
606 CALL qs_rho_set(rho_struct, drho_r_valid=.true., drho_g_valid=.true.)
607 END IF
608 ! if needed compute also the kinetic energy density
609 IF (dft_control%use_kinetic_energy_density) THEN
610 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
611 DO ispin = 1, nspins
612 rho_ao => rho_ao_kp(ispin, :)
613 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
614 rho=tau_r(ispin), &
615 rho_gspace=tau_g(ispin), &
616 total_rho=dum, & ! presumably not meaningful
617 ks_env=ks_env, soft_valid=gapw, &
618 compute_tau=.true., &
619 task_list_external=task_list_external, &
620 pw_env_external=pw_env_external)
621 END DO
622 CALL qs_rho_set(rho_struct, tau_r_valid=.true., tau_g_valid=.true.)
623 END IF
624 ELSE
625 CALL qs_rho_get(rho_xc, &
626 drho_r=drho_xc_r, &
627 drho_g=drho_xc_g, &
628 tau_r=tau_xc_r, &
629 tau_g=tau_xc_g)
630 ! if needed compute also the gradient of the density
631 IF (dft_control%drho_by_collocation) THEN
632 cpassert(.NOT. PRESENT(task_list_external))
633 DO ispin = 1, nspins
634 rho_ao => rho_xc_ao(ispin, :)
635 CALL calculate_drho_elec(matrix_p_kp=rho_ao, &
636 drho=drho_xc_r(:, ispin), &
637 drho_gspace=drho_xc_g(:, ispin), &
638 qs_env=qs_env, soft_valid=gapw_xc)
639 END DO
640 CALL qs_rho_set(rho_xc, drho_r_valid=.true., drho_g_valid=.true.)
641 END IF
642 ! if needed compute also the kinetic energy density
643 IF (dft_control%use_kinetic_energy_density) THEN
644 DO ispin = 1, nspins
645 rho_ao => rho_xc_ao(ispin, :)
646 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
647 rho=tau_xc_r(ispin), &
648 rho_gspace=tau_xc_g(ispin), &
649 ks_env=ks_env, soft_valid=gapw_xc, &
650 compute_tau=.true., &
651 task_list_external=task_list_external_soft, &
652 pw_env_external=pw_env_external)
653 END DO
654 CALL qs_rho_set(rho_xc, tau_r_valid=.true., tau_g_valid=.true.)
655 END IF
656 END IF
657
658 CALL timestop(handle)
659
660 END SUBROUTINE qs_rho_update_rho_low
661
662! **************************************************************************************************
663!> \brief updates rho_r and rho_g to the rho%rho_ao.
664!> if use_kinetic_energy_density also computes tau_r and tau_g
665!> \param rho_struct the rho structure that should be updated
666!> \param qs_env the qs_env rho_struct refers to
667!> the integrated charge in r space
668!> \param pw_env_external external plane wave environment
669!> \param task_list_external external task list
670!> \param para_env_external ...
671!> \param tddfpt_lri_env ...
672!> \param tddfpt_lri_density ...
673!> \par History
674!> 08.2002 created [fawzi]
675!> \author Fawzi Mohamed
676! **************************************************************************************************
677 SUBROUTINE qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, &
678 para_env_external, tddfpt_lri_env, tddfpt_lri_density)
679 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
680 TYPE(qs_environment_type), POINTER :: qs_env
681 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
682 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external
683 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
684 TYPE(lri_environment_type), OPTIONAL, POINTER :: tddfpt_lri_env
685 TYPE(lri_density_type), OPTIONAL, POINTER :: tddfpt_lri_density
686
687 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_update_tddfpt'
688
689 INTEGER :: handle, ispin, nspins
690 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
691 LOGICAL :: lri_response
692 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
693 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
694 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
695 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
696 TYPE(dft_control_type), POINTER :: dft_control
697 TYPE(kpoint_type), POINTER :: kpoints
698 TYPE(mp_para_env_type), POINTER :: para_env
699 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
700 TYPE(pw_env_type), POINTER :: pw_env
701 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
702 TYPE(qs_ks_env_type), POINTER :: ks_env
703 TYPE(task_list_type), POINTER :: task_list
704
705 CALL timeset(routinen, handle)
706
707 CALL get_qs_env(qs_env, &
708 ks_env=ks_env, &
709 dft_control=dft_control, &
710 atomic_kind_set=atomic_kind_set, &
711 task_list=task_list, &
712 para_env=para_env, &
713 pw_env=pw_env)
714 IF (PRESENT(pw_env_external)) pw_env => pw_env_external
715 IF (PRESENT(task_list_external)) task_list => task_list_external
716 IF (PRESENT(para_env_external)) para_env => para_env_external
717
718 CALL qs_rho_get(rho_struct, &
719 rho_r=rho_r, &
720 rho_g=rho_g, &
721 tot_rho_r=tot_rho_r)
722
723 nspins = dft_control%nspins
724
725 lri_response = PRESENT(tddfpt_lri_env)
726 IF (lri_response) THEN
727 cpassert(PRESENT(tddfpt_lri_density))
728 END IF
729
730 cpassert(.NOT. dft_control%drho_by_collocation)
731 cpassert(.NOT. dft_control%use_kinetic_energy_density)
732 cpassert(.NOT. dft_control%qs_control%gapw)
733 cpassert(.NOT. dft_control%qs_control%gapw_xc)
734
735 IF (lri_response) THEN
736 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
737 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
738 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
739 CALL calculate_lri_densities(tddfpt_lri_env, tddfpt_lri_density, qs_env, rho_ao_kp, cell_to_index, &
740 lri_rho_struct=rho_struct, &
741 atomic_kind_set=atomic_kind_set, &
742 para_env=para_env, &
743 response_density=lri_response)
744 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
745 ELSE
746 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
747 DO ispin = 1, nspins
748 rho_ao => rho_ao_kp(ispin, :)
749 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
750 rho=rho_r(ispin), &
751 rho_gspace=rho_g(ispin), &
752 total_rho=tot_rho_r(ispin), &
753 ks_env=ks_env, &
754 task_list_external=task_list_external, &
755 pw_env_external=pw_env_external)
756 END DO
757 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
758 END IF
759
760 CALL timestop(handle)
761
762 END SUBROUTINE qs_rho_update_tddfpt
763
764! **************************************************************************************************
765!> \brief Allocate a density structure and fill it with data from an input structure
766!> SIZE(rho_input) == mspin == 1 direct copy
767!> SIZE(rho_input) == mspin == 2 direct copy of alpha and beta spin
768!> SIZE(rho_input) == 1 AND mspin == 2 copy rho/2 into alpha and beta spin
769!> \param rho_input ...
770!> \param rho_output ...
771!> \param auxbas_pw_pool ...
772!> \param mspin ...
773! **************************************************************************************************
774 SUBROUTINE qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
775
776 TYPE(qs_rho_type), INTENT(IN) :: rho_input
777 TYPE(qs_rho_type), INTENT(INOUT) :: rho_output
778 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
779 INTEGER, INTENT(IN) :: mspin
780
781 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_copy'
782
783 INTEGER :: handle, i, j, nspins
784 LOGICAL :: complex_rho_ao, drho_g_valid_in, drho_r_valid_in, rho_g_valid_in, rho_r_valid_in, &
785 soft_valid_in, tau_g_valid_in, tau_r_valid_in
786 REAL(kind=dp) :: ospin
787 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_in, tot_rho_g_out, &
788 tot_rho_r_in, tot_rho_r_out
789 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_im_in, rho_ao_im_out, rho_ao_in, &
790 rho_ao_out
791 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp_in
792 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_in, rho_g_out, tau_g_in, tau_g_out
793 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_in, drho_g_out
794 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_in, rho_r_out, tau_r_in, tau_r_out
795 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_in, drho_r_out
796 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_in, rho_r_sccs_out
797
798 CALL timeset(routinen, handle)
799
800 cpassert(mspin == 1 .OR. mspin == 2)
801 ospin = 1._dp/real(mspin, kind=dp)
802
803 CALL qs_rho_clear(rho_output)
804
805 NULLIFY (rho_ao_in, rho_ao_kp_in, rho_ao_im_in, rho_r_in, rho_g_in, drho_r_in, &
806 drho_g_in, tau_r_in, tau_g_in, tot_rho_r_in, tot_rho_g_in, rho_r_sccs_in)
807
808 CALL qs_rho_get(rho_input, &
809 rho_ao=rho_ao_in, &
810 rho_ao_kp=rho_ao_kp_in, &
811 rho_ao_im=rho_ao_im_in, &
812 rho_r=rho_r_in, &
813 rho_g=rho_g_in, &
814 drho_r=drho_r_in, &
815 drho_g=drho_g_in, &
816 tau_r=tau_r_in, &
817 tau_g=tau_g_in, &
818 tot_rho_r=tot_rho_r_in, &
819 tot_rho_g=tot_rho_g_in, &
820 rho_g_valid=rho_g_valid_in, &
821 rho_r_valid=rho_r_valid_in, &
822 drho_g_valid=drho_g_valid_in, &
823 drho_r_valid=drho_r_valid_in, &
824 tau_r_valid=tau_r_valid_in, &
825 tau_g_valid=tau_g_valid_in, &
826 rho_r_sccs=rho_r_sccs_in, &
827 soft_valid=soft_valid_in, &
828 complex_rho_ao=complex_rho_ao)
829
830 NULLIFY (rho_ao_out, rho_ao_im_out, rho_r_out, rho_g_out, drho_r_out, &
831 drho_g_out, tau_r_out, tau_g_out, tot_rho_r_out, tot_rho_g_out, rho_r_sccs_out)
832 ! rho_ao
833 IF (ASSOCIATED(rho_ao_in)) THEN
834 nspins = SIZE(rho_ao_in)
835 cpassert(mspin >= nspins)
836 CALL dbcsr_allocate_matrix_set(rho_ao_out, mspin)
837 CALL qs_rho_set(rho_output, rho_ao=rho_ao_out)
838 IF (mspin > nspins) THEN
839 DO i = 1, mspin
840 ALLOCATE (rho_ao_out(i)%matrix)
841 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(1)%matrix, name="RHO copy")
842 CALL dbcsr_scale(rho_ao_out(i)%matrix, ospin)
843 END DO
844 ELSE
845 DO i = 1, nspins
846 ALLOCATE (rho_ao_out(i)%matrix)
847 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(i)%matrix, name="RHO copy")
848 END DO
849 END IF
850 END IF
851
852 ! rho_ao_kp
853 ! only for non-kp, we could probably just copy this pointer, should work also for non-kp?
854 !IF (ASSOCIATED(rho_ao_kp_in)) THEN
855 ! CPABORT("Copy not available")
856 !END IF
857
858 ! rho_ao_im
859 IF (ASSOCIATED(rho_ao_im_in)) THEN
860 nspins = SIZE(rho_ao_im_in)
861 cpassert(mspin >= nspins)
862 CALL dbcsr_allocate_matrix_set(rho_ao_im_out, mspin)
863 CALL qs_rho_set(rho_output, rho_ao_im=rho_ao_im_out)
864 IF (mspin > nspins) THEN
865 DO i = 1, mspin
866 ALLOCATE (rho_ao_im_out(i)%matrix)
867 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(1)%matrix, name="RHO copy")
868 CALL dbcsr_scale(rho_ao_im_out(i)%matrix, ospin)
869 END DO
870 ELSE
871 DO i = 1, nspins
872 ALLOCATE (rho_ao_im_out(i)%matrix)
873 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(i)%matrix, name="RHO copy")
874 END DO
875 END IF
876 END IF
877
878 ! rho_r
879 IF (ASSOCIATED(rho_r_in)) THEN
880 nspins = SIZE(rho_r_in)
881 cpassert(mspin >= nspins)
882 ALLOCATE (rho_r_out(mspin))
883 CALL qs_rho_set(rho_output, rho_r=rho_r_out)
884 IF (mspin > nspins) THEN
885 DO i = 1, mspin
886 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
887 CALL pw_copy(rho_r_in(1), rho_r_out(i))
888 CALL pw_scale(rho_r_out(i), ospin)
889 END DO
890 ELSE
891 DO i = 1, nspins
892 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
893 CALL pw_copy(rho_r_in(i), rho_r_out(i))
894 END DO
895 END IF
896 END IF
897
898 ! rho_g
899 IF (ASSOCIATED(rho_g_in)) THEN
900 nspins = SIZE(rho_g_in)
901 cpassert(mspin >= nspins)
902 ALLOCATE (rho_g_out(mspin))
903 CALL qs_rho_set(rho_output, rho_g=rho_g_out)
904 IF (mspin > nspins) THEN
905 DO i = 1, mspin
906 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
907 CALL pw_copy(rho_g_in(1), rho_g_out(i))
908 CALL pw_scale(rho_g_out(i), ospin)
909 END DO
910 ELSE
911 DO i = 1, nspins
912 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
913 CALL pw_copy(rho_g_in(i), rho_g_out(i))
914 END DO
915 END IF
916 END IF
917
918 ! SCCS
919 IF (ASSOCIATED(rho_r_sccs_in)) THEN
920 CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
921 CALL auxbas_pw_pool%create_pw(rho_r_sccs_out)
922 CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
923 END IF
924
925 ! drho_r
926 IF (ASSOCIATED(drho_r_in)) THEN
927 nspins = SIZE(drho_r_in)
928 cpassert(mspin >= nspins)
929 ALLOCATE (drho_r_out(3, mspin))
930 CALL qs_rho_set(rho_output, drho_r=drho_r_out)
931 IF (mspin > nspins) THEN
932 DO j = 1, mspin
933 DO i = 1, 3
934 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
935 CALL pw_copy(drho_r_in(i, 1), drho_r_out(i, j))
936 CALL pw_scale(drho_r_out(i, j), ospin)
937 END DO
938 END DO
939 ELSE
940 DO j = 1, nspins
941 DO i = 1, 3
942 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
943 CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
944 END DO
945 END DO
946 END IF
947 END IF
948
949 ! drho_g
950 IF (ASSOCIATED(drho_g_in)) THEN
951 nspins = SIZE(drho_g_in)
952 cpassert(mspin >= nspins)
953 ALLOCATE (drho_g_out(3, mspin))
954 CALL qs_rho_set(rho_output, drho_g=drho_g_out)
955 IF (mspin > nspins) THEN
956 DO j = 1, mspin
957 DO i = 1, 3
958 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
959 CALL pw_copy(drho_g_in(i, 1), drho_g_out(i, j))
960 CALL pw_scale(drho_g_out(i, j), ospin)
961 END DO
962 END DO
963 ELSE
964 DO j = 1, nspins
965 DO i = 1, 3
966 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
967 CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
968 END DO
969 END DO
970 END IF
971 END IF
972
973 ! tau_r
974 IF (ASSOCIATED(tau_r_in)) THEN
975 nspins = SIZE(tau_r_in)
976 cpassert(mspin >= nspins)
977 ALLOCATE (tau_r_out(mspin))
978 CALL qs_rho_set(rho_output, tau_r=tau_r_out)
979 IF (mspin > nspins) THEN
980 DO i = 1, mspin
981 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
982 CALL pw_copy(tau_r_in(1), tau_r_out(i))
983 CALL pw_scale(tau_r_out(i), ospin)
984 END DO
985 ELSE
986 DO i = 1, nspins
987 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
988 CALL pw_copy(tau_r_in(i), tau_r_out(i))
989 END DO
990 END IF
991 END IF
992
993 ! tau_g
994 IF (ASSOCIATED(tau_g_in)) THEN
995 nspins = SIZE(tau_g_in)
996 cpassert(mspin >= nspins)
997 ALLOCATE (tau_g_out(mspin))
998 CALL qs_rho_set(rho_output, tau_g=tau_g_out)
999 IF (mspin > nspins) THEN
1000 DO i = 1, mspin
1001 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1002 CALL pw_copy(tau_g_in(1), tau_g_out(i))
1003 CALL pw_scale(tau_g_out(i), ospin)
1004 END DO
1005 ELSE
1006 DO i = 1, nspins
1007 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1008 CALL pw_copy(tau_g_in(i), tau_g_out(i))
1009 END DO
1010 END IF
1011 END IF
1012
1013 ! tot_rho_r
1014 IF (ASSOCIATED(tot_rho_r_in)) THEN
1015 nspins = SIZE(tot_rho_r_in)
1016 cpassert(mspin >= nspins)
1017 ALLOCATE (tot_rho_r_out(mspin))
1018 CALL qs_rho_set(rho_output, tot_rho_r=tot_rho_r_out)
1019 IF (mspin > nspins) THEN
1020 DO i = 1, mspin
1021 tot_rho_r_out(i) = tot_rho_r_in(1)*ospin
1022 END DO
1023 ELSE
1024 DO i = 1, nspins
1025 tot_rho_r_out(i) = tot_rho_r_in(i)
1026 END DO
1027 END IF
1028 END IF
1029
1030 ! tot_rho_g
1031 IF (ASSOCIATED(tot_rho_g_in)) THEN
1032 nspins = SIZE(tot_rho_g_in)
1033 cpassert(mspin >= nspins)
1034 ALLOCATE (tot_rho_g_out(mspin))
1035 CALL qs_rho_set(rho_output, tot_rho_g=tot_rho_g_out)
1036 IF (mspin > nspins) THEN
1037 DO i = 1, mspin
1038 tot_rho_g_out(i) = tot_rho_g_in(1)*ospin
1039 END DO
1040 ELSE
1041 DO i = 1, nspins
1042 tot_rho_g_out(i) = tot_rho_g_in(i)
1043 END DO
1044 END IF
1045 END IF
1046
1047 CALL qs_rho_set(rho_output, &
1048 rho_g_valid=rho_g_valid_in, &
1049 rho_r_valid=rho_r_valid_in, &
1050 drho_g_valid=drho_g_valid_in, &
1051 drho_r_valid=drho_r_valid_in, &
1052 tau_r_valid=tau_r_valid_in, &
1053 tau_g_valid=tau_g_valid_in, &
1054 soft_valid=soft_valid_in, &
1055 complex_rho_ao=complex_rho_ao)
1056
1057 CALL timestop(handle)
1058
1059 END SUBROUTINE qs_rho_copy
1060
1061! **************************************************************************************************
1062!> \brief rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
1063!> \param rhoa ...
1064!> \param rhob ...
1065!> \param alpha ...
1066!> \param beta ...
1067! **************************************************************************************************
1068 SUBROUTINE qs_rho_scale_and_add_b(rhoa, rhob, alpha, beta)
1069
1070 TYPE(qs_rho_type), INTENT(IN) :: rhoa, rhob
1071 REAL(kind=dp), INTENT(IN) :: alpha, beta
1072
1073 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_scale_and_add_b'
1074
1075 INTEGER :: handle
1076 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_a, tot_rho_g_b, tot_rho_r_a, &
1077 tot_rho_r_b
1078 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_a, rho_ao_b, rho_ao_im_a, &
1079 rho_ao_im_b
1080 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_a, rho_g_b, tau_g_a, tau_g_b
1081 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_a, drho_g_b
1082 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_a, rho_r_b, tau_r_a, tau_r_b
1083 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_a, drho_r_b
1084 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_a, rho_r_sccs_b
1085
1086 CALL timeset(routinen, handle)
1087
1088 NULLIFY (rho_ao_a, rho_ao_im_a, rho_r_a, rho_g_a, drho_r_a, &
1089 drho_g_a, tau_r_a, tau_g_a, tot_rho_r_a, tot_rho_g_a, rho_r_sccs_a)
1090
1091 CALL qs_rho_get(rhoa, &
1092 rho_ao=rho_ao_a, &
1093 rho_ao_im=rho_ao_im_a, &
1094 rho_r=rho_r_a, &
1095 rho_g=rho_g_a, &
1096 drho_r=drho_r_a, &
1097 drho_g=drho_g_a, &
1098 tau_r=tau_r_a, &
1099 tau_g=tau_g_a, &
1100 tot_rho_r=tot_rho_r_a, &
1101 tot_rho_g=tot_rho_g_a, &
1102 rho_r_sccs=rho_r_sccs_a)
1103
1104 NULLIFY (rho_ao_b, rho_ao_im_b, rho_r_b, rho_g_b, drho_r_b, &
1105 drho_g_b, tau_r_b, tau_g_b, tot_rho_r_b, tot_rho_g_b, rho_r_sccs_b)
1106
1107 CALL qs_rho_get(rhob, &
1108 rho_ao=rho_ao_b, &
1109 rho_ao_im=rho_ao_im_b, &
1110 rho_r=rho_r_b, &
1111 rho_g=rho_g_b, &
1112 drho_r=drho_r_b, &
1113 drho_g=drho_g_b, &
1114 tau_r=tau_r_b, &
1115 tau_g=tau_g_b, &
1116 tot_rho_r=tot_rho_r_b, &
1117 tot_rho_g=tot_rho_g_b, &
1118 rho_r_sccs=rho_r_sccs_b)
1119 ! rho_ao
1120 IF (ASSOCIATED(rho_ao_a) .AND. ASSOCIATED(rho_ao_b)) THEN
1121 CALL dbcsr_add(rho_ao_a(2)%matrix, rho_ao_b(1)%matrix, alpha, beta)
1122 END IF
1123
1124 ! rho_ao_im
1125 IF (ASSOCIATED(rho_ao_im_a) .AND. ASSOCIATED(rho_ao_im_b)) THEN
1126 CALL dbcsr_add(rho_ao_im_a(2)%matrix, rho_ao_im_b(1)%matrix, alpha, beta)
1127 END IF
1128
1129 ! rho_r
1130 IF (ASSOCIATED(rho_r_a) .AND. ASSOCIATED(rho_r_b)) THEN
1131 CALL pw_axpy(rho_r_b(1), rho_r_a(2), beta, alpha)
1132 END IF
1133
1134 ! rho_g
1135 IF (ASSOCIATED(rho_g_a) .AND. ASSOCIATED(rho_g_b)) THEN
1136 CALL pw_axpy(rho_g_b(1), rho_g_a(2), beta, alpha)
1137 END IF
1138
1139 ! SCCS
1140 IF (ASSOCIATED(rho_r_sccs_a) .AND. ASSOCIATED(rho_r_sccs_b)) THEN
1141 CALL pw_axpy(rho_r_sccs_b, rho_r_sccs_a, beta, alpha)
1142 END IF
1143
1144 ! drho_r
1145 IF (ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) THEN
1146 cpassert(ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) ! not implemented
1147 END IF
1148
1149 ! drho_g
1150 IF (ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) THEN
1151 cpassert(ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) ! not implemented
1152 END IF
1153
1154 ! tau_r
1155 IF (ASSOCIATED(tau_r_a) .AND. ASSOCIATED(tau_r_b)) THEN
1156 CALL pw_axpy(tau_r_b(1), tau_r_a(2), beta, alpha)
1157 END IF
1158
1159 ! tau_g
1160 IF (ASSOCIATED(tau_g_a) .AND. ASSOCIATED(tau_g_b)) THEN
1161 CALL pw_axpy(tau_g_b(1), tau_g_a(2), beta, alpha)
1162 END IF
1163
1164 ! tot_rho_r
1165 IF (ASSOCIATED(tot_rho_r_a) .AND. ASSOCIATED(tot_rho_r_b)) THEN
1166 tot_rho_r_a(2) = alpha*tot_rho_r_a(2) + beta*tot_rho_r_b(1)
1167 END IF
1168
1169 ! tot_rho_g
1170 IF (ASSOCIATED(tot_rho_g_a) .AND. ASSOCIATED(tot_rho_g_b)) THEN
1171 tot_rho_g_a(2) = alpha*tot_rho_g_a(2) + beta*tot_rho_g_b(1)
1172 END IF
1173
1174 CALL timestop(handle)
1175
1176 END SUBROUTINE qs_rho_scale_and_add_b
1177
1178! **************************************************************************************************
1179!> \brief rhoa = alpha*rhoa+beta*rhob
1180!> \param rhoa ...
1181!> \param rhob ...
1182!> \param alpha ...
1183!> \param beta ...
1184! **************************************************************************************************
1185 SUBROUTINE qs_rho_scale_and_add(rhoa, rhob, alpha, beta)
1186
1187 TYPE(qs_rho_type), INTENT(IN) :: rhoa, rhob
1188 REAL(kind=dp), INTENT(IN) :: alpha, beta
1189
1190 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_scale_and_add'
1191
1192 INTEGER :: handle, i, j, nspina, nspinb, nspins
1193 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_a, tot_rho_g_b, tot_rho_r_a, &
1194 tot_rho_r_b
1195 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_a, rho_ao_b, rho_ao_im_a, &
1196 rho_ao_im_b
1197 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_a, rho_g_b, tau_g_a, tau_g_b
1198 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_a, drho_g_b
1199 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_a, rho_r_b, tau_r_a, tau_r_b
1200 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_a, drho_r_b
1201 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_a, rho_r_sccs_b
1202
1203 CALL timeset(routinen, handle)
1204
1205 NULLIFY (rho_ao_a, rho_ao_im_a, rho_r_a, rho_g_a, drho_r_a, &
1206 drho_g_a, tau_r_a, tau_g_a, tot_rho_r_a, tot_rho_g_a, rho_r_sccs_a)
1207
1208 CALL qs_rho_get(rhoa, &
1209 rho_ao=rho_ao_a, &
1210 rho_ao_im=rho_ao_im_a, &
1211 rho_r=rho_r_a, &
1212 rho_g=rho_g_a, &
1213 drho_r=drho_r_a, &
1214 drho_g=drho_g_a, &
1215 tau_r=tau_r_a, &
1216 tau_g=tau_g_a, &
1217 tot_rho_r=tot_rho_r_a, &
1218 tot_rho_g=tot_rho_g_a, &
1219 rho_r_sccs=rho_r_sccs_a)
1220
1221 NULLIFY (rho_ao_b, rho_ao_im_b, rho_r_b, rho_g_b, drho_r_b, &
1222 drho_g_b, tau_r_b, tau_g_b, tot_rho_r_b, tot_rho_g_b, rho_r_sccs_b)
1223
1224 CALL qs_rho_get(rhob, &
1225 rho_ao=rho_ao_b, &
1226 rho_ao_im=rho_ao_im_b, &
1227 rho_r=rho_r_b, &
1228 rho_g=rho_g_b, &
1229 drho_r=drho_r_b, &
1230 drho_g=drho_g_b, &
1231 tau_r=tau_r_b, &
1232 tau_g=tau_g_b, &
1233 tot_rho_r=tot_rho_r_b, &
1234 tot_rho_g=tot_rho_g_b, &
1235 rho_r_sccs=rho_r_sccs_b)
1236 ! rho_ao
1237 IF (ASSOCIATED(rho_ao_a) .AND. ASSOCIATED(rho_ao_b)) THEN
1238 nspina = SIZE(rho_ao_a)
1239 nspinb = SIZE(rho_ao_b)
1240 nspins = min(nspina, nspinb)
1241 DO i = 1, nspins
1242 CALL dbcsr_add(rho_ao_a(i)%matrix, rho_ao_b(i)%matrix, alpha, beta)
1243 END DO
1244 END IF
1245
1246 ! rho_ao_im
1247 IF (ASSOCIATED(rho_ao_im_a) .AND. ASSOCIATED(rho_ao_im_b)) THEN
1248 nspina = SIZE(rho_ao_im_a)
1249 nspinb = SIZE(rho_ao_im_b)
1250 nspins = min(nspina, nspinb)
1251 DO i = 1, nspins
1252 CALL dbcsr_add(rho_ao_im_a(i)%matrix, rho_ao_im_b(i)%matrix, alpha, beta)
1253 END DO
1254 END IF
1255
1256 ! rho_r
1257 IF (ASSOCIATED(rho_r_a) .AND. ASSOCIATED(rho_r_b)) THEN
1258 nspina = SIZE(rho_ao_a)
1259 nspinb = SIZE(rho_ao_b)
1260 nspins = min(nspina, nspinb)
1261 DO i = 1, nspins
1262 CALL pw_axpy(rho_r_b(i), rho_r_a(i), beta, alpha)
1263 END DO
1264 END IF
1265
1266 ! rho_g
1267 IF (ASSOCIATED(rho_g_a) .AND. ASSOCIATED(rho_g_b)) THEN
1268 nspina = SIZE(rho_ao_a)
1269 nspinb = SIZE(rho_ao_b)
1270 nspins = min(nspina, nspinb)
1271 DO i = 1, nspins
1272 CALL pw_axpy(rho_g_b(i), rho_g_a(i), beta, alpha)
1273 END DO
1274 END IF
1275
1276 ! SCCS
1277 IF (ASSOCIATED(rho_r_sccs_a) .AND. ASSOCIATED(rho_r_sccs_b)) THEN
1278 CALL pw_axpy(rho_r_sccs_b, rho_r_sccs_a, beta, alpha)
1279 END IF
1280
1281 ! drho_r
1282 IF (ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) THEN
1283 cpassert(all(shape(drho_r_a) == shape(drho_r_b))) ! not implemented
1284 DO j = 1, SIZE(drho_r_a, 2)
1285 DO i = 1, SIZE(drho_r_a, 1)
1286 CALL pw_axpy(drho_r_b(i, j), drho_r_a(i, j), beta, alpha)
1287 END DO
1288 END DO
1289 END IF
1290
1291 ! drho_g
1292 IF (ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) THEN
1293 cpassert(all(shape(drho_g_a) == shape(drho_g_b))) ! not implemented
1294 DO j = 1, SIZE(drho_g_a, 2)
1295 DO i = 1, SIZE(drho_g_a, 1)
1296 CALL pw_axpy(drho_g_b(i, j), drho_g_a(i, j), beta, alpha)
1297 END DO
1298 END DO
1299 END IF
1300
1301 ! tau_r
1302 IF (ASSOCIATED(tau_r_a) .AND. ASSOCIATED(tau_r_b)) THEN
1303 nspina = SIZE(rho_ao_a)
1304 nspinb = SIZE(rho_ao_b)
1305 nspins = min(nspina, nspinb)
1306 DO i = 1, nspins
1307 CALL pw_axpy(tau_r_b(i), tau_r_a(i), beta, alpha)
1308 END DO
1309 END IF
1310
1311 ! tau_g
1312 IF (ASSOCIATED(tau_g_a) .AND. ASSOCIATED(tau_g_b)) THEN
1313 nspina = SIZE(rho_ao_a)
1314 nspinb = SIZE(rho_ao_b)
1315 nspins = min(nspina, nspinb)
1316 DO i = 1, nspins
1317 CALL pw_axpy(tau_g_b(i), tau_g_a(i), beta, alpha)
1318 END DO
1319 END IF
1320
1321 ! tot_rho_r
1322 IF (ASSOCIATED(tot_rho_r_a) .AND. ASSOCIATED(tot_rho_r_b)) THEN
1323 nspina = SIZE(rho_ao_a)
1324 nspinb = SIZE(rho_ao_b)
1325 nspins = min(nspina, nspinb)
1326 DO i = 1, nspins
1327 tot_rho_r_a(i) = alpha*tot_rho_r_a(i) + beta*tot_rho_r_b(i)
1328 END DO
1329 END IF
1330
1331 ! tot_rho_g
1332 IF (ASSOCIATED(tot_rho_g_a) .AND. ASSOCIATED(tot_rho_g_b)) THEN
1333 nspina = SIZE(rho_ao_a)
1334 nspinb = SIZE(rho_ao_b)
1335 nspins = min(nspina, nspinb)
1336 DO i = 1, nspins
1337 tot_rho_g_a(i) = alpha*tot_rho_g_a(i) + beta*tot_rho_g_b(i)
1338 END DO
1339 END IF
1340
1341 CALL timestop(handle)
1342
1343 END SUBROUTINE qs_rho_scale_and_add
1344
1345! **************************************************************************************************
1346!> \brief Duplicates a pointer physically
1347!> \param rho_input The rho structure to be duplicated
1348!> \param rho_output The duplicate rho structure
1349!> \param qs_env The QS environment from which the auxiliary PW basis-set
1350!> pool is taken
1351!> \par History
1352!> 07.2005 initial create [tdk]
1353!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
1354!> \note
1355!> Associated pointers are deallocated, nullified pointers are NOT accepted!
1356! **************************************************************************************************
1357 SUBROUTINE duplicate_rho_type(rho_input, rho_output, qs_env)
1358
1359 TYPE(qs_rho_type), INTENT(INOUT) :: rho_input, rho_output
1360 TYPE(qs_environment_type), POINTER :: qs_env
1361
1362 CHARACTER(len=*), PARAMETER :: routinen = 'duplicate_rho_type'
1363
1364 INTEGER :: handle, i, j, nspins
1365 LOGICAL :: complex_rho_ao_in, drho_g_valid_in, drho_r_valid_in, rho_g_valid_in, &
1366 rho_r_valid_in, soft_valid_in, tau_g_valid_in, tau_r_valid_in
1367 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_in, tot_rho_g_out, &
1368 tot_rho_r_in, tot_rho_r_out
1369 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_im_in, rho_ao_im_out, rho_ao_in, &
1370 rho_ao_out
1371 TYPE(dft_control_type), POINTER :: dft_control
1372 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_in, rho_g_out, tau_g_in, tau_g_out
1373 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_in, drho_g_out
1374 TYPE(pw_env_type), POINTER :: pw_env
1375 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1376 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_in, rho_r_out, tau_r_in, tau_r_out
1377 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_in, drho_r_out
1378 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_in, rho_r_sccs_out
1379
1380 CALL timeset(routinen, handle)
1381
1382 NULLIFY (dft_control, pw_env, auxbas_pw_pool)
1383 NULLIFY (rho_ao_in, rho_ao_out, rho_ao_im_in, rho_ao_im_out)
1384 NULLIFY (rho_r_in, rho_r_out, rho_g_in, rho_g_out, drho_r_in, drho_r_out)
1385 NULLIFY (drho_g_in, drho_g_out, tau_r_in, tau_r_out, tau_g_in, tau_g_out)
1386 NULLIFY (tot_rho_r_in, tot_rho_r_out, tot_rho_g_in, tot_rho_g_out)
1387 NULLIFY (rho_r_sccs_in, rho_r_sccs_out)
1388
1389 cpassert(ASSOCIATED(qs_env))
1390
1391 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, dft_control=dft_control)
1392 CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool)
1393 nspins = dft_control%nspins
1394
1395 CALL qs_rho_clear(rho_output)
1396
1397 CALL qs_rho_get(rho_input, &
1398 rho_ao=rho_ao_in, &
1399 rho_ao_im=rho_ao_im_in, &
1400 rho_r=rho_r_in, &
1401 rho_g=rho_g_in, &
1402 drho_r=drho_r_in, &
1403 drho_g=drho_g_in, &
1404 tau_r=tau_r_in, &
1405 tau_g=tau_g_in, &
1406 tot_rho_r=tot_rho_r_in, &
1407 tot_rho_g=tot_rho_g_in, &
1408 rho_g_valid=rho_g_valid_in, &
1409 rho_r_valid=rho_r_valid_in, &
1410 drho_g_valid=drho_g_valid_in, &
1411 drho_r_valid=drho_r_valid_in, &
1412 tau_r_valid=tau_r_valid_in, &
1413 tau_g_valid=tau_g_valid_in, &
1414 rho_r_sccs=rho_r_sccs_in, &
1415 soft_valid=soft_valid_in, &
1416 complex_rho_ao=complex_rho_ao_in)
1417
1418 ! rho_ao
1419 IF (ASSOCIATED(rho_ao_in)) THEN
1420 CALL dbcsr_allocate_matrix_set(rho_ao_out, nspins)
1421 CALL qs_rho_set(rho_output, rho_ao=rho_ao_out)
1422 DO i = 1, nspins
1423 ALLOCATE (rho_ao_out(i)%matrix)
1424 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(i)%matrix, &
1425 name="myDensityMatrix_for_Spin_"//trim(adjustl(cp_to_string(i))))
1426 CALL dbcsr_set(rho_ao_out(i)%matrix, 0.0_dp)
1427 END DO
1428 END IF
1429
1430 ! rho_ao_im
1431 IF (ASSOCIATED(rho_ao_im_in)) THEN
1432 CALL dbcsr_allocate_matrix_set(rho_ao_im_out, nspins)
1433 CALL qs_rho_set(rho_output, rho_ao=rho_ao_im_out)
1434 DO i = 1, nspins
1435 ALLOCATE (rho_ao_im_out(i)%matrix)
1436 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(i)%matrix, &
1437 name="myImagDensityMatrix_for_Spin_"//trim(adjustl(cp_to_string(i))))
1438 CALL dbcsr_set(rho_ao_im_out(i)%matrix, 0.0_dp)
1439 END DO
1440 END IF
1441
1442 ! rho_r
1443 IF (ASSOCIATED(rho_r_in)) THEN
1444 ALLOCATE (rho_r_out(nspins))
1445 CALL qs_rho_set(rho_output, rho_r=rho_r_out)
1446 DO i = 1, nspins
1447 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
1448 CALL pw_copy(rho_r_in(i), rho_r_out(i))
1449 END DO
1450 END IF
1451
1452 ! rho_g
1453 IF (ASSOCIATED(rho_g_in)) THEN
1454 ALLOCATE (rho_g_out(nspins))
1455 CALL qs_rho_set(rho_output, rho_g=rho_g_out)
1456 DO i = 1, nspins
1457 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
1458 CALL pw_copy(rho_g_in(i), rho_g_out(i))
1459 END DO
1460 END IF
1461
1462 ! SCCS
1463 IF (ASSOCIATED(rho_r_sccs_in)) THEN
1464 CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
1465 CALL auxbas_pw_pool%create_pw(rho_r_sccs_out)
1466 CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
1467 END IF
1468
1469 ! drho_r and drho_g are only needed if calculated by collocation
1470 IF (dft_control%drho_by_collocation) THEN
1471 ! drho_r
1472 IF (ASSOCIATED(drho_r_in)) THEN
1473 ALLOCATE (drho_r_out(3, nspins))
1474 CALL qs_rho_set(rho_output, drho_r=drho_r_out)
1475 DO j = 1, nspins
1476 DO i = 1, 3
1477 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
1478 CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
1479 END DO
1480 END DO
1481 END IF
1482
1483 ! drho_g
1484 IF (ASSOCIATED(drho_g_in)) THEN
1485 ALLOCATE (drho_g_out(3, nspins))
1486 CALL qs_rho_set(rho_output, drho_g=drho_g_out)
1487 DO j = 1, nspins
1488 DO i = 1, 3
1489 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
1490 CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
1491 END DO
1492 END DO
1493 END IF
1494 END IF
1495
1496 ! tau_r and tau_g are only needed in the case of Meta-GGA XC-functionals
1497 ! are used. Therefore they are only allocated if
1498 ! dft_control%use_kinetic_energy_density is true
1499 IF (dft_control%use_kinetic_energy_density) THEN
1500 ! tau_r
1501 IF (ASSOCIATED(tau_r_in)) THEN
1502 ALLOCATE (tau_r_out(nspins))
1503 CALL qs_rho_set(rho_output, tau_r=tau_r_out)
1504 DO i = 1, nspins
1505 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
1506 CALL pw_copy(tau_r_in(i), tau_r_out(i))
1507 END DO
1508 END IF
1509
1510 ! tau_g
1511 IF (ASSOCIATED(tau_g_in)) THEN
1512 ALLOCATE (tau_g_out(nspins))
1513 CALL qs_rho_set(rho_output, tau_g=tau_g_out)
1514 DO i = 1, nspins
1515 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1516 CALL pw_copy(tau_g_in(i), tau_g_out(i))
1517 END DO
1518 END IF
1519 END IF
1520
1521 CALL qs_rho_set(rho_output, &
1522 rho_g_valid=rho_g_valid_in, &
1523 rho_r_valid=rho_r_valid_in, &
1524 drho_g_valid=drho_g_valid_in, &
1525 drho_r_valid=drho_r_valid_in, &
1526 tau_r_valid=tau_r_valid_in, &
1527 tau_g_valid=tau_g_valid_in, &
1528 soft_valid=soft_valid_in, &
1529 complex_rho_ao=complex_rho_ao_in)
1530
1531 ! tot_rho_r
1532 IF (ASSOCIATED(tot_rho_r_in)) THEN
1533 ALLOCATE (tot_rho_r_out(nspins))
1534 CALL qs_rho_set(rho_output, tot_rho_r=tot_rho_r_out)
1535 DO i = 1, nspins
1536 tot_rho_r_out(i) = tot_rho_r_in(i)
1537 END DO
1538 END IF
1539
1540 ! tot_rho_g
1541 IF (ASSOCIATED(tot_rho_g_in)) THEN
1542 ALLOCATE (tot_rho_g_out(nspins))
1543 CALL qs_rho_set(rho_output, tot_rho_g=tot_rho_g_out)
1544 DO i = 1, nspins
1545 tot_rho_g_out(i) = tot_rho_g_in(i)
1546 END DO
1547
1548 END IF
1549
1550 CALL timestop(handle)
1551
1552 END SUBROUTINE duplicate_rho_type
1553
1554! **************************************************************************************************
1555!> \brief (Re-)allocates rho_ao_im from real part rho_ao
1556!> \param rho ...
1557!> \param qs_env ...
1558! **************************************************************************************************
1559 SUBROUTINE allocate_rho_ao_imag_from_real(rho, qs_env)
1560 TYPE(qs_rho_type), POINTER :: rho
1561 TYPE(qs_environment_type), POINTER :: qs_env
1562
1563 CHARACTER(LEN=default_string_length) :: headline
1564 INTEGER :: i, ic, nimages, nspins
1565 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_im_kp, rho_ao_kp
1566 TYPE(dbcsr_type), POINTER :: template
1567 TYPE(dft_control_type), POINTER :: dft_control
1568 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1569 POINTER :: sab_orb
1570
1571 NULLIFY (rho_ao_im_kp, rho_ao_kp, dft_control, template, sab_orb)
1572
1573 CALL get_qs_env(qs_env, &
1574 dft_control=dft_control, &
1575 sab_orb=sab_orb)
1576
1577 CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_im_kp, rho_ao_kp=rho_ao_kp)
1578
1579 nspins = dft_control%nspins
1580 nimages = dft_control%nimages
1581
1582 cpassert(nspins .EQ. SIZE(rho_ao_kp, 1))
1583 cpassert(nimages .EQ. SIZE(rho_ao_kp, 2))
1584
1585 CALL dbcsr_allocate_matrix_set(rho_ao_im_kp, nspins, nimages)
1586 CALL qs_rho_set(rho, rho_ao_im_kp=rho_ao_im_kp)
1587 DO i = 1, nspins
1588 DO ic = 1, nimages
1589 IF (nspins > 1) THEN
1590 IF (i == 1) THEN
1591 headline = "IMAGINARY PART OF DENSITY MATRIX FOR ALPHA SPIN"
1592 ELSE
1593 headline = "IMAGINARY PART OF DENSITY MATRIX FOR BETA SPIN"
1594 END IF
1595 ELSE
1596 headline = "IMAGINARY PART OF DENSITY MATRIX"
1597 END IF
1598 ALLOCATE (rho_ao_im_kp(i, ic)%matrix)
1599 template => rho_ao_kp(i, ic)%matrix ! base on real part, but anti-symmetric
1600 CALL dbcsr_create(matrix=rho_ao_im_kp(i, ic)%matrix, template=template, &
1601 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
1602 CALL cp_dbcsr_alloc_block_from_nbl(rho_ao_im_kp(i, ic)%matrix, sab_orb)
1603 CALL dbcsr_set(rho_ao_im_kp(i, ic)%matrix, 0.0_dp)
1604 END DO
1605 END DO
1606
1607 END SUBROUTINE allocate_rho_ao_imag_from_real
1608
1609END MODULE qs_rho_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_zero
Definition pw_methods.F:83
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1178
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::calculate_lri_densities
subroutine, public calculate_lri_densities(lri_env, lri_density, qs_env, pmatrix, cell_to_index, lri_rho_struct, atomic_kind_set, para_env, response_density)
performs the fitting of the density and distributes the fitted density on the grid
Definition lri_environment_methods.F:569
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_drho_elec
subroutine, public calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type)
computes the gradient of the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1881
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1715
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1098
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::calculate_harris_density
subroutine, public calculate_harris_density(qs_env, rhoin, rho_struct)
...
Definition qs_harris_utils.F:302
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_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:336
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_types
Definition qs_oce_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:420
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_tddfpt
subroutine, public qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
Definition qs_rho_methods.F:679
qs_rho_methods::allocate_rho_ao_imag_from_real
subroutine, public allocate_rho_ao_imag_from_real(rho, qs_env)
(Re-)allocates rho_ao_im from real part rho_ao
Definition qs_rho_methods.F:1560
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_methods::duplicate_rho_type
subroutine, public duplicate_rho_type(rho_input, rho_output, qs_env)
Duplicates a pointer physically.
Definition qs_rho_methods.F:1358
qs_rho_methods::qs_rho_scale_and_add_b
subroutine, public qs_rho_scale_and_add_b(rhoa, rhob, alpha, beta)
rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
Definition qs_rho_methods.F:1069
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition qs_rho_methods.F:775
qs_rho_methods::qs_rho_scale_and_add
subroutine, public qs_rho_scale_and_add(rhoa, rhob, alpha, beta)
rhoa = alpha*rhoa+beta*rhob
Definition qs_rho_methods.F:1186
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:99
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_set
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_clear
subroutine, public qs_rho_clear(rho_struct)
Deallocates all components, without deallocating rho_struct itself.
Definition qs_rho_types.F:127
ri_environment_methods
Calculates integral matrices for RIGPW method.
Definition ri_environment_methods.F:18
ri_environment_methods::calculate_ri_densities
subroutine, public calculate_ri_densities(lri_env, qs_env, pmatrix, lri_rho_struct, atomic_kind_set, para_env)
performs the fitting of the density and distributes the fitted density on the grid
Definition ri_environment_methods.F:358
task_list_types
types for task lists
Definition task_list_types.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:602
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58