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qs_tddfpt2_operators.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
8MODULE qs_tddfpt2_operators
9 USE admm_types, ONLY: admm_type
10 USE cell_types, ONLY: cell_type,&
11 pbc
12 USE cp_dbcsr_api, ONLY: &
13 dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
14 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
15 dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
16 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
17 cp_dbcsr_plus_fm_fm_t,&
18 cp_dbcsr_sm_fm_multiply
19 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
20 cp_fm_scale_and_add
21 USE cp_fm_struct, ONLY: cp_fm_struct_type
22 USE cp_fm_types, ONLY: cp_fm_create,&
23 cp_fm_get_info,&
24 cp_fm_release,&
25 cp_fm_to_fm,&
26 cp_fm_type
27 USE hartree_local_methods, ONLY: vh_1c_gg_integrals
28 USE hartree_local_types, ONLY: hartree_local_type
29 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
30 USE hfx_types, ONLY: hfx_type
31 USE input_section_types, ONLY: section_vals_get,&
32 section_vals_get_subs_vals,&
33 section_vals_type
34 USE kinds, ONLY: dp
35 USE message_passing, ONLY: mp_para_env_type
36 USE parallel_gemm_api, ONLY: parallel_gemm
37 USE particle_types, ONLY: particle_type
38 USE pw_env_types, ONLY: pw_env_get,&
39 pw_env_type
40 USE pw_methods, ONLY: pw_axpy,&
41 pw_multiply,&
42 pw_scale,&
43 pw_transfer,&
44 pw_zero
45 USE pw_poisson_methods, ONLY: pw_poisson_solve
46 USE pw_poisson_types, ONLY: pw_poisson_type
47 USE pw_pool_types, ONLY: pw_pool_p_type,&
48 pw_pool_type
49 USE pw_types, ONLY: pw_c1d_gs_type,&
50 pw_r3d_rs_type
51 USE qs_environment_types, ONLY: get_qs_env,&
52 qs_environment_type
53 USE qs_kernel_types, ONLY: full_kernel_env_type
54 USE qs_local_rho_types, ONLY: local_rho_type
55 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
56 USE qs_rho_types, ONLY: qs_rho_get,&
57 qs_rho_type
58 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_x
59 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
60 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
61 tddfpt_work_matrices
62 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
63 realspace_grid_type
64 USE xc, ONLY: xc_calc_2nd_deriv_analytical,&
65 xc_calc_2nd_deriv_numerical
66 USE xc_rho_set_types, ONLY: xc_rho_set_type,&
67 xc_rho_set_update
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71
72 PRIVATE
73
74 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_operators'
75
76 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
77 ! number of first derivative components (3: d/dx, d/dy, d/dz)
78 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
79 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
80
81 PUBLIC :: tddfpt_apply_energy_diff, tddfpt_apply_coulomb, tddfpt_apply_xc, tddfpt_apply_hfx, &
82 tddfpt_apply_xc_potential, tddfpt_apply_hfxlr_kernel, tddfpt_apply_hfxsr_kernel
83
84! **************************************************************************************************
85
86CONTAINS
87
88! **************************************************************************************************
89!> \brief Apply orbital energy difference term:
90!> Aop_evects(spin,state) += KS(spin) * evects(spin,state) -
91!> S * evects(spin,state) * diag(evals_occ(spin))
92!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
93!> \param evects trial vectors C_{1,i}
94!> \param S_evects S * C_{1,i}
95!> \param gs_mos molecular orbitals optimised for the ground state (only occupied orbital
96!> energies [component %evals_occ] are needed)
97!> \param matrix_ks Kohn-Sham matrix
98!> \par History
99!> * 05.2016 initialise all matrix elements in one go [Sergey Chulkov]
100!> * 03.2017 renamed from tddfpt_init_energy_diff(), altered prototype [Sergey Chulkov]
101!> \note Based on the subroutine p_op_l1() which was originally created by
102!> Thomas Chassaing on 08.2002.
103! **************************************************************************************************
104 SUBROUTINE tddfpt_apply_energy_diff(Aop_evects, evects, S_evects, gs_mos, matrix_ks)
105 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
106 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects, s_evects
107 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
108 INTENT(in) :: gs_mos
109 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(in) :: matrix_ks
110
111 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_energy_diff'
112
113 INTEGER :: handle, ispin, ivect, nactive, nao, &
114 nspins, nvects
115 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
116 TYPE(cp_fm_type) :: hevec
117
118 CALL timeset(routinen, handle)
119
120 nspins = SIZE(evects, 1)
121 nvects = SIZE(evects, 2)
122
123 DO ispin = 1, nspins
124 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
125 nrow_global=nao, ncol_global=nactive)
126 CALL cp_fm_create(hevec, matrix_struct)
127
128 DO ivect = 1, nvects
129 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, evects(ispin, ivect), &
130 aop_evects(ispin, ivect), ncol=nactive, &
131 alpha=1.0_dp, beta=1.0_dp)
132
133 IF (ASSOCIATED(gs_mos(ispin)%evals_occ_matrix)) THEN
134 ! orbital energy correction: evals_occ_matrix is not a diagonal matrix
135 CALL parallel_gemm('N', 'N', nao, nactive, nactive, 1.0_dp, &
136 s_evects(ispin, ivect), gs_mos(ispin)%evals_occ_matrix, &
137 0.0_dp, hevec)
138 ELSE
139 CALL cp_fm_to_fm(s_evects(ispin, ivect), hevec)
140 CALL cp_fm_column_scale(hevec, gs_mos(ispin)%evals_occ)
141 END IF
142
143 ! KS * C1 - S * C1 * occupied_orbital_energies
144 CALL cp_fm_scale_and_add(1.0_dp, aop_evects(ispin, ivect), -1.0_dp, hevec)
145 END DO
146 CALL cp_fm_release(hevec)
147 END DO
148
149 CALL timestop(handle)
150
151 END SUBROUTINE tddfpt_apply_energy_diff
152
153! **************************************************************************************************
154!> \brief Update v_rspace by adding coulomb term.
155!> \param A_ia_rspace action of TDDFPT operator on the trial vector expressed in a plane wave
156!> representation (modified on exit)
157!> \param rho_ia_g response density in reciprocal space for the given trial vector
158!> \param local_rho_set ...
159!> \param hartree_local ...
160!> \param qs_env ...
161!> \param sub_env the full sub_environment needed for calculation
162!> \param gapw Flag indicating GAPW cacluation
163!> \param work_v_gspace work reciprocal-space grid to store Coulomb potential (modified on exit)
164!> \param work_v_rspace work real-space grid to store Coulomb potential (modified on exit)
165!> \param tddfpt_mgrid ...
166!> \par History
167!> * 05.2016 compute all coulomb terms in one go [Sergey Chulkov]
168!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
169!> DBCSR and FM matrices [Sergey Chulkov]
170!> * 06.2018 return the action expressed in the plane wave representation instead of the one
171!> in the atomic basis set representation
172!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
173!> Mohamed Fawzi on 10.2002.
174! **************************************************************************************************
175 SUBROUTINE tddfpt_apply_coulomb(A_ia_rspace, rho_ia_g, local_rho_set, hartree_local, &
176 qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
177 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
178 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_ia_g
179 TYPE(local_rho_type), POINTER :: local_rho_set
180 TYPE(hartree_local_type), POINTER :: hartree_local
181 TYPE(qs_environment_type), POINTER :: qs_env
182 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
183 LOGICAL, INTENT(IN) :: gapw
184 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: work_v_gspace
185 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: work_v_rspace
186 LOGICAL, INTENT(IN) :: tddfpt_mgrid
187
188 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_coulomb'
189
190 INTEGER :: handle, ispin, nspins
191 REAL(kind=dp) :: alpha, pair_energy
192 TYPE(pw_env_type), POINTER :: pw_env
193 TYPE(pw_poisson_type), POINTER :: poisson_env
194 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: my_pools
195 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
196 POINTER :: my_rs_descs
197 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: my_rs_grids
198
199 CALL timeset(routinen, handle)
200
201 nspins = SIZE(a_ia_rspace)
202 pw_env => sub_env%pw_env
203 IF (tddfpt_mgrid) THEN
204 CALL pw_env_get(pw_env, poisson_env=poisson_env, rs_grids=my_rs_grids, &
205 rs_descs=my_rs_descs, pw_pools=my_pools)
206 ELSE
207 CALL pw_env_get(pw_env, poisson_env=poisson_env)
208 END IF
209
210 IF (nspins > 1) THEN
211 alpha = 1.0_dp
212 ELSE
213 ! spin-restricted case: alpha == 2 due to singlet state.
214 ! In case of triplet states alpha == 0, so we should not call this subroutine at all.
215 alpha = 2.0_dp
216 END IF
217
218 IF (gapw) THEN
219 cpassert(ASSOCIATED(local_rho_set))
220 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rho_ia_g)
221 END IF
222
223 CALL pw_poisson_solve(poisson_env, rho_ia_g, pair_energy, work_v_gspace)
224 CALL pw_transfer(work_v_gspace, work_v_rspace)
225
226 ! (i a || j b) = ( i_alpha a_alpha + i_beta a_beta || j_alpha b_alpha + j_beta b_beta) =
227 ! tr (Cj_alpha^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_alpha) +
228 ! tr (Cj_beta^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_beta)
229 DO ispin = 1, nspins
230 CALL pw_axpy(work_v_rspace, a_ia_rspace(ispin), alpha)
231 END DO
232
233 IF (gapw) THEN
234 CALL vh_1c_gg_integrals(qs_env, pair_energy, &
235 hartree_local%ecoul_1c, &
236 local_rho_set, &
237 sub_env%para_env, tddft=.true., core_2nd=.true.)
238 CALL pw_scale(work_v_rspace, work_v_rspace%pw_grid%dvol)
239 IF (tddfpt_mgrid) THEN
240 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
241 calculate_forces=.false., &
242 local_rho_set=local_rho_set, my_pools=my_pools, &
243 my_rs_descs=my_rs_descs)
244 ELSE
245 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
246 calculate_forces=.false., &
247 local_rho_set=local_rho_set)
248 END IF
249 END IF
250
251 CALL timestop(handle)
252
253 END SUBROUTINE tddfpt_apply_coulomb
254
255! **************************************************************************************************
256!> \brief Driver routine for applying fxc (analyic vs. finite difference for testing
257!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
258!> representation (modified on exit)
259!> \param kernel_env kernel environment
260!> \param rho_ia_struct response density for the given trial vector
261!> \param is_rks_triplets indicates that the triplet excited states calculation using
262!> spin-unpolarised molecular orbitals has been requested
263!> \param pw_env plain wave environment
264!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
265!> potential with respect to the response density (modified on exit)
266!> \param work_v_xc_tau ...
267! **************************************************************************************************
268 SUBROUTINE tddfpt_apply_xc(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
269 pw_env, work_v_xc, work_v_xc_tau)
270
271 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
272 TYPE(full_kernel_env_type), INTENT(IN) :: kernel_env
273 TYPE(qs_rho_type), POINTER :: rho_ia_struct
274 LOGICAL, INTENT(in) :: is_rks_triplets
275 TYPE(pw_env_type), POINTER :: pw_env
276 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
277
278 INTEGER :: ispin, nspins
279
280 nspins = SIZE(a_ia_rspace)
281
282 IF (kernel_env%deriv2_analytic) THEN
283 CALL tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
284 pw_env, work_v_xc, work_v_xc_tau)
285 ELSE
286 CALL tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
287 pw_env, work_v_xc, work_v_xc_tau)
288 END IF
289
290 DO ispin = 1, nspins
291 ! pw2 = pw2 + alpha * pw1
292 CALL pw_axpy(work_v_xc(ispin), a_ia_rspace(ispin), kernel_env%alpha)
293 END DO
294
295 END SUBROUTINE tddfpt_apply_xc
296
297! **************************************************************************************************
298!> \brief Routine for applying fxc potential
299!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
300!> representation (modified on exit)
301!> \param fxc_rspace ...
302!> \param rho_ia_struct response density for the given trial vector
303!> \param is_rks_triplets ...
304! **************************************************************************************************
305 SUBROUTINE tddfpt_apply_xc_potential(A_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
306
307 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
308 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace
309 TYPE(qs_rho_type), POINTER :: rho_ia_struct
310 LOGICAL, INTENT(in) :: is_rks_triplets
311
312 INTEGER :: nspins
313 REAL(kind=dp) :: alpha
314 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r
315
316 nspins = SIZE(a_ia_rspace)
317
318 alpha = 1.0_dp
319
320 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r)
321
322 IF (nspins == 2) THEN
323 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
324 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(2), alpha)
325 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(3), rho1_r(2), alpha)
326 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(2), rho1_r(1), alpha)
327 ELSE IF (is_rks_triplets) THEN
328 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
329 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), -alpha)
330 ELSE
331 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
332 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), alpha)
333 END IF
334
335 END SUBROUTINE tddfpt_apply_xc_potential
336
337! **************************************************************************************************
338!> \brief Update A_ia_munu by adding exchange-correlation term.
339!> \param kernel_env kernel environment
340!> \param rho_ia_struct response density for the given trial vector
341!> \param is_rks_triplets indicates that the triplet excited states calculation using
342!> spin-unpolarised molecular orbitals has been requested
343!> \param nspins ...
344!> \param pw_env plain wave environment
345!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
346!> potential with respect to the response density (modified on exit)
347!> \param work_v_xc_tau ...
348!> \par History
349!> * 05.2016 compute all kernel terms in one go [Sergey Chulkov]
350!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
351!> DBCSR and FM matrices [Sergey Chulkov]
352!> * 06.2018 return the action expressed in the plane wave representation instead of the one
353!> in the atomic basis set representation
354!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
355!> Mohamed Fawzi on 10.2002.
356! **************************************************************************************************
357 SUBROUTINE tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
358 pw_env, work_v_xc, work_v_xc_tau)
359 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
360 TYPE(qs_rho_type), POINTER :: rho_ia_struct
361 LOGICAL, INTENT(in) :: is_rks_triplets
362 INTEGER, INTENT(in) :: nspins
363 TYPE(pw_env_type), POINTER :: pw_env
364 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
365
366 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_analytic'
367
368 INTEGER :: handle, ispin
369 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g2
370 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
371 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r2, tau_ia_r, tau_ia_r2
372
373 CALL timeset(routinen, handle)
374
375 CALL qs_rho_get(rho_ia_struct, rho_g=rho_ia_g, rho_r=rho_ia_r, tau_r=tau_ia_r)
376 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
377
378 IF (debug_this_module) THEN
379 cpassert(SIZE(rho_ia_g) == nspins)
380 cpassert(SIZE(rho_ia_r) == nspins)
381 cpassert((.NOT. ASSOCIATED(tau_ia_r)) .OR. SIZE(tau_ia_r) == nspins)
382 cpassert((.NOT. is_rks_triplets) .OR. nspins == 1)
383 END IF
384
385 NULLIFY (tau_ia_r2)
386 IF (is_rks_triplets) THEN
387 ALLOCATE (rho_ia_r2(2))
388 ALLOCATE (rho_ia_g2(2))
389 rho_ia_r2(1) = rho_ia_r(1)
390 rho_ia_r2(2) = rho_ia_r(1)
391 rho_ia_g2(1) = rho_ia_g(1)
392 rho_ia_g2(2) = rho_ia_g(1)
393
394 IF (ASSOCIATED(tau_ia_r)) THEN
395 ALLOCATE (tau_ia_r2(2))
396 tau_ia_r2(1) = tau_ia_r(1)
397 tau_ia_r2(2) = tau_ia_r(1)
398 END IF
399 ELSE
400 rho_ia_r2 => rho_ia_r
401 rho_ia_g2 => rho_ia_g
402
403 tau_ia_r2 => tau_ia_r
404 END IF
405
406 DO ispin = 1, nspins
407 CALL pw_zero(work_v_xc(ispin))
408 IF (ASSOCIATED(work_v_xc_tau)) CALL pw_zero(work_v_xc_tau(ispin))
409 END DO
410
411 CALL xc_rho_set_update(rho_set=kernel_env%xc_rho1_set, rho_r=rho_ia_r2, rho_g=rho_ia_g2, tau=tau_ia_r2, &
412 needs=kernel_env%xc_rho1_cflags, xc_deriv_method_id=kernel_env%deriv_method_id, &
413 xc_rho_smooth_id=kernel_env%rho_smooth_id, pw_pool=auxbas_pw_pool)
414
415 CALL xc_calc_2nd_deriv_analytical(v_xc=work_v_xc, v_xc_tau=work_v_xc_tau, deriv_set=kernel_env%xc_deriv_set, &
416 rho_set=kernel_env%xc_rho_set, &
417 rho1_set=kernel_env%xc_rho1_set, pw_pool=auxbas_pw_pool, &
418 xc_section=kernel_env%xc_section, gapw=.false., tddfpt_fac=kernel_env%beta)
419
420 IF (is_rks_triplets) THEN
421 DEALLOCATE (rho_ia_r2)
422 DEALLOCATE (rho_ia_g2)
423 IF (ASSOCIATED(tau_ia_r2)) DEALLOCATE (tau_ia_r2)
424 END IF
425
426 CALL timestop(handle)
427
428 END SUBROUTINE tddfpt_apply_xc_analytic
429
430! **************************************************************************************************
431!> \brief Update A_ia_munu by adding exchange-correlation term using finite difference methods.
432!> \param kernel_env kernel environment
433!> \param rho_ia_struct response density for the given trial vector
434!> \param is_rks_triplets indicates that the triplet excited states calculation using
435!> spin-unpolarised molecular orbitals has been requested
436!> \param nspins ...
437!> \param pw_env plain wave environment
438!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
439!> potential with respect to the response density (modified on exit)
440!> \param work_v_xc_tau ...
441! **************************************************************************************************
442 SUBROUTINE tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
443 pw_env, work_v_xc, work_v_xc_tau)
444 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
445 TYPE(qs_rho_type), POINTER :: rho_ia_struct
446 LOGICAL, INTENT(in) :: is_rks_triplets
447 INTEGER, INTENT(in) :: nspins
448 TYPE(pw_env_type), POINTER :: pw_env
449 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
450
451 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_fd'
452
453 INTEGER :: handle, ispin
454 LOGICAL :: lsd, singlet, triplet
455 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
456 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
457 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
458 TYPE(xc_rho_set_type), POINTER :: rho_set
459
460 CALL timeset(routinen, handle)
461
462 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
463 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
464 DO ispin = 1, nspins
465 CALL pw_zero(work_v_xc(ispin))
466 END DO
467 rho_set => kernel_env%xc_rho_set
468
469 singlet = .false.
470 triplet = .false.
471 lsd = .false.
472 IF (nspins == 1 .AND. .NOT. is_rks_triplets) THEN
473 singlet = .true.
474 ELSE IF (nspins == 1 .AND. is_rks_triplets) THEN
475 triplet = .true.
476 ELSE IF (nspins == 2) THEN
477 lsd = .true.
478 ELSE
479 cpabort("illegal options")
480 END IF
481
482 IF (ASSOCIATED(tau1_r)) THEN
483 DO ispin = 1, nspins
484 CALL pw_zero(work_v_xc_tau(ispin))
485 END DO
486 END IF
487
488 CALL xc_calc_2nd_deriv_numerical(work_v_xc, work_v_xc_tau, rho_set, rho1_r, rho1_g, tau1_r, &
489 auxbas_pw_pool, kernel_env%xc_section, &
490 is_rks_triplets)
491
492 CALL timestop(handle)
493
494 END SUBROUTINE tddfpt_apply_xc_fd
495
496! **************************************************************************************************
497!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
498!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
499!> \param evects trial vectors
500!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
501!> molecular orbitals [component %mos_occ] are needed)
502!> \param do_admm perform auxiliary density matrix method calculations
503!> \param qs_env Quickstep environment
504!> \param work_rho_ia_ao_symm ...
505!> \param work_hmat_symm ...
506!> \param work_rho_ia_ao_asymm ...
507!> \param work_hmat_asymm ...
508!> \param wfm_rho_orb ...
509!> \par History
510!> * 05.2016 compute all exact-exchange terms in one go [Sergey Chulkov]
511!> * 03.2017 code related to ADMM correction is now moved to tddfpt_apply_admm_correction()
512!> in order to compute this correction within parallel groups [Sergey Chulkov]
513!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
514!> Mohamed Fawzi on 10.2002.
515! **************************************************************************************************
516 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, &
517 work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, &
518 work_hmat_asymm, wfm_rho_orb)
519 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
520 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
521 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
522 INTENT(in) :: gs_mos
523 LOGICAL, INTENT(in) :: do_admm
524 TYPE(qs_environment_type), POINTER :: qs_env
525 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_symm
526 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
527 TARGET :: work_hmat_symm
528 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_asymm
529 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
530 TARGET :: work_hmat_asymm
531 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
532
533 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfx'
534
535 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
536 nspins, nvects
537 INTEGER, DIMENSION(maxspins) :: nactive
538 LOGICAL :: do_hfx
539 REAL(kind=dp) :: alpha
540 TYPE(admm_type), POINTER :: admm_env
541 TYPE(section_vals_type), POINTER :: hfx_section, input
542
543 CALL timeset(routinen, handle)
544
545 ! Check for hfx section
546 CALL get_qs_env(qs_env, input=input)
547 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
548 CALL section_vals_get(hfx_section, explicit=do_hfx)
549
550 IF (do_hfx) THEN
551 nspins = SIZE(evects, 1)
552 nvects = SIZE(evects, 2)
553
554 IF (nspins > 1) THEN
555 alpha = 1.0_dp
556 ELSE
557 alpha = 2.0_dp
558 END IF
559
560 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
561 DO ispin = 1, nspins
562 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
563 END DO
564
565 IF (do_admm) THEN
566 CALL get_qs_env(qs_env, admm_env=admm_env)
567 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
568 END IF
569
570 !Note: the symmetrized transition density matrix is P = 0.5*(C*evect^T + evect*C^T)
571 ! in the end, we only want evect*C^T for consistency with the MO formulation of TDDFT
572 ! therefore, we go in 2 steps: with the symmetric 0.5*(C*evect^T + evect*C^T) and
573 ! the antisymemtric 0.5*(C*evect^T - evect*C^T)
574
575 ! some stuff from qs_ks_build_kohn_sham_matrix
576 ! TO DO: add SIC support
577 DO ivect = 1, nvects
578 DO ispin = 1, nspins
579
580 !The symmetric density matrix
581 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
582 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
583 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, gs_mos(ispin)%mos_occ, &
584 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
585
586 CALL dbcsr_set(work_hmat_symm(ispin)%matrix, 0.0_dp)
587 IF (do_admm) THEN
588 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
589 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
590 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
591 0.0_dp, admm_env%work_aux_aux)
592 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
593 ELSE
594 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
595 END IF
596 END DO
597
598 CALL tddft_hfx_matrix(work_hmat_symm, work_rho_ia_ao_symm, qs_env)
599
600 IF (do_admm) THEN
601 DO ispin = 1, nspins
602 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
603 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
604
605 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
606 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
607
608 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
609 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
610 END DO
611 ELSE
612 DO ispin = 1, nspins
613 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
614 aop_evects(ispin, ivect), ncol=nactive(ispin), &
615 alpha=alpha, beta=1.0_dp)
616 END DO
617 END IF
618
619 !The anti-symmetric density matrix
620 DO ispin = 1, nspins
621
622 !The symmetric density matrix
623 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
624 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
625 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), -0.5_dp, gs_mos(ispin)%mos_occ, &
626 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
627
628 CALL dbcsr_set(work_hmat_asymm(ispin)%matrix, 0.0_dp)
629 IF (do_admm) THEN
630 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
631 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
632 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
633 0.0_dp, admm_env%work_aux_aux)
634 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
635 ELSE
636 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
637 END IF
638 END DO
639
640 CALL tddft_hfx_matrix(work_hmat_asymm, work_rho_ia_ao_asymm, qs_env)
641
642 IF (do_admm) THEN
643 DO ispin = 1, nspins
644 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
645 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
646
647 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
648 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
649
650 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
651 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
652 END DO
653 ELSE
654 DO ispin = 1, nspins
655 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
656 aop_evects(ispin, ivect), ncol=nactive(ispin), &
657 alpha=alpha, beta=1.0_dp)
658 END DO
659 END IF
660 END DO
661 END IF
662
663 CALL timestop(handle)
664
665 END SUBROUTINE tddfpt_apply_hfx
666
667! **************************************************************************************************
668!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
669!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
670!> \param evects trial vectors
671!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
672!> molecular orbitals [component %mos_occ] are needed)
673!> \param qs_env Quickstep environment
674!> \param admm_env ...
675!> \param hfx_section ...
676!> \param x_data ...
677!> \param symmetry ...
678!> \param recalc_integrals ...
679!> \param work_rho_ia_ao ...
680!> \param work_hmat ...
681!> \param wfm_rho_orb ...
682! **************************************************************************************************
683 SUBROUTINE tddfpt_apply_hfxsr_kernel(Aop_evects, evects, gs_mos, qs_env, admm_env, &
684 hfx_section, x_data, symmetry, recalc_integrals, &
685 work_rho_ia_ao, work_hmat, wfm_rho_orb)
686 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects
687 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
688 INTENT(in) :: gs_mos
689 TYPE(qs_environment_type), POINTER :: qs_env
690 TYPE(admm_type), POINTER :: admm_env
691 TYPE(section_vals_type), POINTER :: hfx_section
692 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
693 INTEGER, INTENT(IN) :: symmetry
694 LOGICAL, INTENT(IN) :: recalc_integrals
695 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao
696 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
697 TARGET :: work_hmat
698 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
699
700 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfxsr_kernel'
701
702 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
703 nspins, nvects
704 INTEGER, DIMENSION(maxspins) :: nactive
705 LOGICAL :: reint
706 REAL(kind=dp) :: alpha
707
708 CALL timeset(routinen, handle)
709
710 nspins = SIZE(evects, 1)
711 nvects = SIZE(evects, 2)
712
713 alpha = 2.0_dp
714 IF (nspins > 1) alpha = 1.0_dp
715
716 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
717 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
718 DO ispin = 1, nspins
719 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
720 END DO
721
722 reint = recalc_integrals
723
724 DO ivect = 1, nvects
725 DO ispin = 1, nspins
726 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
727 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
728 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp*symmetry, gs_mos(ispin)%mos_occ, &
729 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
730 CALL dbcsr_set(work_hmat(ispin)%matrix, 0.0_dp)
731 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
732 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
733 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
734 0.0_dp, admm_env%work_aux_aux)
735 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao(ispin)%matrix, keep_sparsity=.true.)
736 END DO
737
738 CALL tddft_hfx_matrix(work_hmat, work_rho_ia_ao, qs_env, .false., reint, hfx_section, x_data)
739 reint = .false.
740
741 DO ispin = 1, nspins
742 CALL cp_dbcsr_sm_fm_multiply(work_hmat(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
743 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
744 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
745 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
746 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
747 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
748 END DO
749 END DO
750
751 CALL timestop(handle)
752
753 END SUBROUTINE tddfpt_apply_hfxsr_kernel
754
755! **************************************************************************************************
756!> \brief ...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients --
757!> transition charges with the exchange-type integrals using the sTDA approximation
758!> \param qs_env ...
759!> \param sub_env ...
760!> \param rcut ...
761!> \param hfx_scale ...
762!> \param work ...
763!> \param X ...
764!> \param res ... vector AX with A being the sTDA matrix and X the Davidson trial vector of the
765!> eigenvalue problem A*X = omega*X
766! **************************************************************************************************
767 SUBROUTINE tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, X, res)
768
769 TYPE(qs_environment_type), POINTER :: qs_env
770 TYPE(tddfpt_subgroup_env_type) :: sub_env
771 REAL(kind=dp), INTENT(IN) :: rcut, hfx_scale
772 TYPE(tddfpt_work_matrices) :: work
773 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: x
774 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: res
775
776 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt_apply_hfxlr_kernel'
777
778 INTEGER :: handle, iatom, ispin, jatom, natom, &
779 nsgf, nspins
780 INTEGER, DIMENSION(2) :: nactive
781 REAL(kind=dp) :: dr, eps_filter, fcut, gabr
782 REAL(kind=dp), DIMENSION(3) :: rij
783 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
784 TYPE(cell_type), POINTER :: cell
785 TYPE(cp_fm_struct_type), POINTER :: fmstruct
786 TYPE(cp_fm_type) :: cvec
787 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
788 TYPE(cp_fm_type), POINTER :: ct
789 TYPE(dbcsr_iterator_type) :: iter
790 TYPE(dbcsr_type) :: pdens
791 TYPE(dbcsr_type), POINTER :: tempmat
792 TYPE(mp_para_env_type), POINTER :: para_env
793 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
794
795 CALL timeset(routinen, handle)
796
797 ! parameters
798 eps_filter = 1.e-08_dp
799
800 nspins = SIZE(x)
801 DO ispin = 1, nspins
802 CALL cp_fm_get_info(x(ispin), ncol_global=nactive(ispin))
803 END DO
804
805 para_env => sub_env%para_env
806
807 CALL get_qs_env(qs_env, natom=natom, cell=cell, particle_set=particle_set)
808
809 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
810 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
811 ALLOCATE (xtransformed(nspins))
812 DO ispin = 1, nspins
813 NULLIFY (fmstruct)
814 ct => work%ctransformed(ispin)
815 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
816 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
817 END DO
818 CALL get_lowdin_x(work%shalf, x, xtransformed)
819
820 DO ispin = 1, nspins
821 ct => work%ctransformed(ispin)
822 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
823 CALL cp_fm_create(cvec, fmstruct)
824 !
825 tempmat => work%shalf
826 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
827 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
828 ct => work%ctransformed(ispin)
829 CALL dbcsr_set(pdens, 0.0_dp)
830 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
831 1.0_dp, keep_sparsity=.false.)
832 CALL dbcsr_filter(pdens, eps_filter)
833 ! Apply PP*gab -> PP; gab = gamma_coulomb
834 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
835 CALL dbcsr_iterator_start(iter, pdens)
836 DO WHILE (dbcsr_iterator_blocks_left(iter))
837 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
838 rij = particle_set(iatom)%r - particle_set(jatom)%r
839 rij = pbc(rij, cell)
840 dr = sqrt(sum(rij(:)**2))
841 gabr = 1._dp/rcut
842 IF (dr < 1.e-6) THEN
843 gabr = 2._dp*gabr/sqrt(3.1415926_dp)
844 ELSE
845 gabr = erf(gabr*dr)/dr
846 fcut = exp(dr - 4._dp*rcut)
847 fcut = fcut/(fcut + 1._dp)
848 END IF
849 pblock = hfx_scale*gabr*pblock
850 END DO
851 CALL dbcsr_iterator_stop(iter)
852 ! CV(mu,i) = P(nu,mu)*CT(mu,i)
853 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, nactive(ispin), 1.0_dp, 0.0_dp)
854 ! rho(nu,i) = rho(nu,i) + ShalfP(nu,mu)*CV(mu,i)
855 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, res(ispin), nactive(ispin), &
856 -1.0_dp, 1.0_dp)
857 !
858 CALL dbcsr_release(pdens)
859 !
860 CALL cp_fm_release(cvec)
861 END DO
862
863 CALL cp_fm_release(xtransformed)
864
865 CALL timestop(handle)
866
867 END SUBROUTINE tddfpt_apply_hfxlr_kernel
868
869! **************************************************************************************************
870
871END MODULE qs_tddfpt2_operators
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_multiply
Definition pw_methods.F:183
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:644
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1885
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition hartree_local_methods.F:212
hartree_local_types
Definition hartree_local_types.F:8
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2478
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_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_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
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_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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kernel_types
Definition qs_kernel_types.F:8
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::integrate_vhg0_rspace
subroutine, public integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, local_rho_set_2nd, atener, kforce, my_pools, my_rs_descs)
...
Definition qs_rho0_ggrid.F:334
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_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_tddfpt2_operators
Definition qs_tddfpt2_operators.F:8
qs_tddfpt2_operators::tddfpt_apply_hfx
subroutine, public tddfpt_apply_hfx(aop_evects, evects, gs_mos, do_admm, qs_env, work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, work_hmat_asymm, wfm_rho_orb)
Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
Definition qs_tddfpt2_operators.F:519
qs_tddfpt2_operators::tddfpt_apply_coulomb
subroutine, public tddfpt_apply_coulomb(a_ia_rspace, rho_ia_g, local_rho_set, hartree_local, qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
Update v_rspace by adding coulomb term.
Definition qs_tddfpt2_operators.F:177
qs_tddfpt2_operators::tddfpt_apply_hfxlr_kernel
subroutine, public tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, x, res)
...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients – transition cha...
Definition qs_tddfpt2_operators.F:768
qs_tddfpt2_operators::tddfpt_apply_energy_diff
subroutine, public tddfpt_apply_energy_diff(aop_evects, evects, s_evects, gs_mos, matrix_ks)
Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,...
Definition qs_tddfpt2_operators.F:105
qs_tddfpt2_operators::tddfpt_apply_xc
subroutine, public tddfpt_apply_xc(a_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v_xc, work_v_xc_tau)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:270
qs_tddfpt2_operators::tddfpt_apply_hfxsr_kernel
subroutine, public tddfpt_apply_hfxsr_kernel(aop_evects, evects, gs_mos, qs_env, admm_env, hfx_section, x_data, symmetry, recalc_integrals, work_rho_ia_ao, work_hmat, wfm_rho_orb)
Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
Definition qs_tddfpt2_operators.F:686
qs_tddfpt2_operators::tddfpt_apply_xc_potential
subroutine, public tddfpt_apply_xc_potential(a_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
Routine for applying fxc potential.
Definition qs_tddfpt2_operators.F:306
qs_tddfpt2_stda_utils
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_utils.F:10
qs_tddfpt2_stda_utils::get_lowdin_x
subroutine, public get_lowdin_x(shalf, xvec, xt)
Calculate Lowdin transformed Davidson trial vector X shalf (dbcsr), xvec, xt (fm) are defined in the ...
Definition qs_tddfpt2_stda_utils.F:470
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
realspace_grid_types
Definition realspace_grid_types.F:18
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_update
subroutine, public xc_rho_set_update(rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool)
updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the c...
Definition xc_rho_set_types.F:691
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_calc_2nd_deriv_analytical
subroutine, public xc_calc_2nd_deriv_analytical(v_xc, v_xc_tau, deriv_set, rho_set, rho1_set, pw_pool, xc_section, gapw, vxg, tddfpt_fac, compute_virial, virial_xc)
Calculates the second derivative of E_xc at rho in the direction rho1 (if you see the second derivati...
Definition xc.F:2640
xc::xc_calc_2nd_deriv_numerical
subroutine, public xc_calc_2nd_deriv_numerical(v_xc, v_tau, rho_set, rho1_r, rho1_g, tau1_r, pw_pool, xc_section, do_triplet, calc_virial, virial_xc, deriv_set)
calculates 2nd derivative numerically
Definition xc.F:1653
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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:217
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:46
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:158
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78