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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_control_types, ONLY: tddfpt2_control_type
13 USE cp_dbcsr_api, ONLY: &
14 dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
15 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
16 dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
17 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
18 cp_dbcsr_plus_fm_fm_t,&
19 cp_dbcsr_sm_fm_multiply
20 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
21 cp_fm_scale_and_add
22 USE cp_fm_struct, ONLY: cp_fm_struct_type
23 USE cp_fm_types, ONLY: cp_fm_create,&
24 cp_fm_get_info,&
25 cp_fm_release,&
26 cp_fm_to_fm,&
27 cp_fm_type
28 USE hartree_local_methods, ONLY: vh_1c_gg_integrals
29 USE hartree_local_types, ONLY: hartree_local_type
30 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
31 USE hfx_types, ONLY: hfx_type
32 USE input_constants, ONLY: no_sf_tddfpt,&
33 tddfpt_sf_noncol
34 USE input_section_types, ONLY: section_vals_get,&
35 section_vals_get_subs_vals,&
36 section_vals_type
37 USE kinds, ONLY: dp
38 USE message_passing, ONLY: mp_para_env_type
39 USE parallel_gemm_api, ONLY: parallel_gemm
40 USE particle_types, ONLY: particle_type
41 USE pw_env_types, ONLY: pw_env_get,&
42 pw_env_type
43 USE pw_methods, ONLY: pw_axpy,&
44 pw_multiply,&
45 pw_scale,&
46 pw_transfer,&
47 pw_zero
48 USE pw_poisson_methods, ONLY: pw_poisson_solve
49 USE pw_poisson_types, ONLY: pw_poisson_type
50 USE pw_pool_types, ONLY: pw_pool_p_type,&
51 pw_pool_type
52 USE pw_types, ONLY: pw_c1d_gs_type,&
53 pw_r3d_rs_type
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_kernel_types, ONLY: full_kernel_env_type
57 USE qs_local_rho_types, ONLY: local_rho_type
58 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
59 USE qs_rho_types, ONLY: qs_rho_get,&
60 qs_rho_type
61 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_x
62 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
63 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
64 tddfpt_work_matrices
65 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
66 realspace_grid_type
67 USE xc, ONLY: xc_calc_2nd_deriv_analytical,&
68 xc_calc_2nd_deriv_numerical
69 USE xc_rho_set_types, ONLY: xc_rho_set_type,&
70 xc_rho_set_update
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_operators'
78
79 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
80 ! number of first derivative components (3: d/dx, d/dy, d/dz)
81 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
82 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
83
84 PUBLIC :: tddfpt_apply_energy_diff, tddfpt_apply_coulomb, tddfpt_apply_xc, tddfpt_apply_hfx, &
85 tddfpt_apply_xc_potential, tddfpt_apply_hfxlr_kernel, tddfpt_apply_hfxsr_kernel
86
87! **************************************************************************************************
88
89CONTAINS
90
91! **************************************************************************************************
92!> \brief Apply orbital energy difference term:
93!> Aop_evects(spin,state) += KS(spin) * evects(spin,state) -
94!> S * evects(spin,state) * diag(evals_occ(spin))
95!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
96!> \param evects trial vectors C_{1,i}
97!> \param S_evects S * C_{1,i}
98!> \param gs_mos molecular orbitals optimised for the ground state (only occupied orbital
99!> energies [component %evals_occ] are needed)
100!> \param matrix_ks Kohn-Sham matrix
101!> \param tddfpt_control ...
102!> \par History
103!> * 05.2016 initialise all matrix elements in one go [Sergey Chulkov]
104!> * 03.2017 renamed from tddfpt_init_energy_diff(), altered prototype [Sergey Chulkov]
105!> \note Based on the subroutine p_op_l1() which was originally created by
106!> Thomas Chassaing on 08.2002.
107! **************************************************************************************************
108 SUBROUTINE tddfpt_apply_energy_diff(Aop_evects, evects, S_evects, gs_mos, matrix_ks, tddfpt_control)
109 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
110 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects, s_evects
111 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
112 INTENT(in) :: gs_mos
113 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(in) :: matrix_ks
114 TYPE(tddfpt2_control_type), INTENT(in), POINTER :: tddfpt_control
115
116 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_energy_diff'
117
118 INTEGER :: handle, ispin, ivect, nactive, nao, &
119 nspins, nvects, spin2
120 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
121 TYPE(cp_fm_type) :: hevec
122
123 CALL timeset(routinen, handle)
124
125 nspins = SIZE(evects, 1)
126 nvects = SIZE(evects, 2)
127
128 DO ispin = 1, SIZE(evects, 1)
129 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
130 nrow_global=nao, ncol_global=nactive)
131 CALL cp_fm_create(hevec, matrix_struct)
132
133 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
134 spin2 = ispin
135 ELSE
136 spin2 = 2
137 END IF
138
139 DO ivect = 1, nvects
140 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(spin2)%matrix, evects(ispin, ivect), &
141 aop_evects(ispin, ivect), ncol=nactive, &
142 alpha=1.0_dp, beta=1.0_dp)
143
144 IF (ASSOCIATED(gs_mos(ispin)%evals_occ_matrix)) THEN
145 ! orbital energy correction: evals_occ_matrix is not a diagonal matrix
146 CALL parallel_gemm('N', 'N', nao, nactive, nactive, 1.0_dp, &
147 s_evects(ispin, ivect), gs_mos(ispin)%evals_occ_matrix, &
148 0.0_dp, hevec)
149 ELSE
150 CALL cp_fm_to_fm(s_evects(ispin, ivect), hevec)
151 CALL cp_fm_column_scale(hevec, gs_mos(ispin)%evals_occ)
152 END IF
153
154 ! KS * C1 - S * C1 * occupied_orbital_energies
155 CALL cp_fm_scale_and_add(1.0_dp, aop_evects(ispin, ivect), -1.0_dp, hevec)
156 END DO
157 CALL cp_fm_release(hevec)
158 END DO
159
160 CALL timestop(handle)
161
162 END SUBROUTINE tddfpt_apply_energy_diff
163
164! **************************************************************************************************
165!> \brief Update v_rspace by adding coulomb term.
166!> \param A_ia_rspace action of TDDFPT operator on the trial vector expressed in a plane wave
167!> representation (modified on exit)
168!> \param rho_ia_g response density in reciprocal space for the given trial vector
169!> \param local_rho_set ...
170!> \param hartree_local ...
171!> \param qs_env ...
172!> \param sub_env the full sub_environment needed for calculation
173!> \param gapw Flag indicating GAPW cacluation
174!> \param work_v_gspace work reciprocal-space grid to store Coulomb potential (modified on exit)
175!> \param work_v_rspace work real-space grid to store Coulomb potential (modified on exit)
176!> \param tddfpt_mgrid ...
177!> \par History
178!> * 05.2016 compute all coulomb terms in one go [Sergey Chulkov]
179!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
180!> DBCSR and FM matrices [Sergey Chulkov]
181!> * 06.2018 return the action expressed in the plane wave representation instead of the one
182!> in the atomic basis set representation
183!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
184!> Mohamed Fawzi on 10.2002.
185! **************************************************************************************************
186 SUBROUTINE tddfpt_apply_coulomb(A_ia_rspace, rho_ia_g, local_rho_set, hartree_local, &
187 qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
188 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
189 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_ia_g
190 TYPE(local_rho_type), POINTER :: local_rho_set
191 TYPE(hartree_local_type), POINTER :: hartree_local
192 TYPE(qs_environment_type), POINTER :: qs_env
193 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
194 LOGICAL, INTENT(IN) :: gapw
195 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: work_v_gspace
196 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: work_v_rspace
197 LOGICAL, INTENT(IN) :: tddfpt_mgrid
198
199 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_coulomb'
200
201 INTEGER :: handle, ispin, nspins
202 REAL(kind=dp) :: alpha, pair_energy
203 TYPE(pw_env_type), POINTER :: pw_env
204 TYPE(pw_poisson_type), POINTER :: poisson_env
205 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: my_pools
206 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
207 POINTER :: my_rs_descs
208 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: my_rs_grids
209
210 CALL timeset(routinen, handle)
211
212 nspins = SIZE(a_ia_rspace)
213 pw_env => sub_env%pw_env
214 IF (tddfpt_mgrid) THEN
215 CALL pw_env_get(pw_env, poisson_env=poisson_env, rs_grids=my_rs_grids, &
216 rs_descs=my_rs_descs, pw_pools=my_pools)
217 ELSE
218 CALL pw_env_get(pw_env, poisson_env=poisson_env)
219 END IF
220
221 IF (nspins > 1) THEN
222 alpha = 1.0_dp
223 ELSE
224 ! spin-restricted case: alpha == 2 due to singlet state.
225 ! In case of triplet states alpha == 0, so we should not call this subroutine at all.
226 alpha = 2.0_dp
227 END IF
228
229 IF (gapw) THEN
230 cpassert(ASSOCIATED(local_rho_set))
231 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rho_ia_g)
232 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
233 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rho_ia_g)
234 END IF
235 END IF
236
237 CALL pw_poisson_solve(poisson_env, rho_ia_g, pair_energy, work_v_gspace)
238 CALL pw_transfer(work_v_gspace, work_v_rspace)
239
240 ! (i a || j b) = ( i_alpha a_alpha + i_beta a_beta || j_alpha b_alpha + j_beta b_beta) =
241 ! tr (Cj_alpha^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_alpha) +
242 ! tr (Cj_beta^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_beta)
243 DO ispin = 1, nspins
244 CALL pw_axpy(work_v_rspace, a_ia_rspace(ispin), alpha)
245 END DO
246
247 IF (gapw) THEN
248 CALL vh_1c_gg_integrals(qs_env, pair_energy, &
249 hartree_local%ecoul_1c, &
250 local_rho_set, &
251 sub_env%para_env, tddft=.true., core_2nd=.true.)
252 CALL pw_scale(work_v_rspace, work_v_rspace%pw_grid%dvol)
253 IF (tddfpt_mgrid) THEN
254 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
255 calculate_forces=.false., &
256 local_rho_set=local_rho_set, my_pools=my_pools, &
257 my_rs_descs=my_rs_descs)
258 ELSE
259 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
260 calculate_forces=.false., &
261 local_rho_set=local_rho_set)
262 END IF
263 END IF
264
265 CALL timestop(handle)
266
267 END SUBROUTINE tddfpt_apply_coulomb
268
269! **************************************************************************************************
270!> \brief Driver routine for applying fxc (analyic vs. finite difference for testing
271!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
272!> representation (modified on exit)
273!> \param kernel_env kernel environment
274!> \param rho_ia_struct response density for the given trial vector
275!> \param is_rks_triplets indicates that the triplet excited states calculation using
276!> spin-unpolarised molecular orbitals has been requested
277!> \param pw_env plain wave environment
278!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
279!> potential with respect to the response density (modified on exit)
280!> \param work_v_xc_tau ...
281!> \param spinflip ...
282! **************************************************************************************************
283 SUBROUTINE tddfpt_apply_xc(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
284 pw_env, work_v_xc, work_v_xc_tau, spinflip)
285
286 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
287 TYPE(full_kernel_env_type), INTENT(IN) :: kernel_env
288 TYPE(qs_rho_type), POINTER :: rho_ia_struct
289 LOGICAL, INTENT(in) :: is_rks_triplets
290 TYPE(pw_env_type), POINTER :: pw_env
291 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
292 INTEGER, INTENT(in), OPTIONAL :: spinflip
293
294 INTEGER :: ispin, my_spinflip, nspins
295
296 nspins = SIZE(a_ia_rspace)
297 my_spinflip = 0
298 IF (PRESENT(spinflip)) my_spinflip = spinflip
299
300 IF (kernel_env%deriv2_analytic) THEN
301 CALL tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, my_spinflip, &
302 nspins, pw_env, work_v_xc, work_v_xc_tau)
303 ELSE
304 CALL tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
305 pw_env, work_v_xc, work_v_xc_tau)
306 END IF
307
308 DO ispin = 1, nspins
309 ! pw2 = pw2 + alpha * pw1
310 CALL pw_axpy(work_v_xc(ispin), a_ia_rspace(ispin), kernel_env%alpha)
311 END DO
312
313 END SUBROUTINE tddfpt_apply_xc
314
315! **************************************************************************************************
316!> \brief Routine for applying fxc potential
317!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
318!> representation (modified on exit)
319!> \param fxc_rspace ...
320!> \param rho_ia_struct response density for the given trial vector
321!> \param is_rks_triplets ...
322! **************************************************************************************************
323 SUBROUTINE tddfpt_apply_xc_potential(A_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
324
325 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
326 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace
327 TYPE(qs_rho_type), POINTER :: rho_ia_struct
328 LOGICAL, INTENT(in) :: is_rks_triplets
329
330 INTEGER :: nspins
331 REAL(kind=dp) :: alpha
332 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r
333
334 nspins = SIZE(a_ia_rspace)
335
336 alpha = 1.0_dp
337
338 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r)
339
340 IF (nspins == 2) THEN
341 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
342 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(2), alpha)
343 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(3), rho1_r(2), alpha)
344 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(2), rho1_r(1), alpha)
345 ELSE IF (is_rks_triplets) THEN
346 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
347 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), -alpha)
348 ELSE
349 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
350 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), alpha)
351 END IF
352
353 END SUBROUTINE tddfpt_apply_xc_potential
354
355! **************************************************************************************************
356!> \brief Update A_ia_munu by adding exchange-correlation term.
357!> \param kernel_env kernel environment
358!> \param rho_ia_struct response density for the given trial vector
359!> \param is_rks_triplets indicates that the triplet excited states calculation using
360!> spin-unpolarised molecular orbitals has been requested
361!> \param spinflip ...
362!> \param nspins ...
363!> \param pw_env plain wave environment
364!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
365!> potential with respect to the response density (modified on exit)
366!> \param work_v_xc_tau ...
367!> \par History
368!> * 05.2016 compute all kernel terms in one go [Sergey Chulkov]
369!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
370!> DBCSR and FM matrices [Sergey Chulkov]
371!> * 06.2018 return the action expressed in the plane wave representation instead of the one
372!> in the atomic basis set representation
373!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
374!> Mohamed Fawzi on 10.2002.
375! **************************************************************************************************
376 SUBROUTINE tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, spinflip, &
377 nspins, pw_env, work_v_xc, work_v_xc_tau)
378 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
379 TYPE(qs_rho_type), POINTER :: rho_ia_struct
380 LOGICAL, INTENT(in) :: is_rks_triplets
381 INTEGER, INTENT(in) :: spinflip, nspins
382 TYPE(pw_env_type), POINTER :: pw_env
383 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
384
385 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_analytic'
386
387 INTEGER :: handle, ispin
388 LOGICAL :: do_spinflip
389 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g2
390 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
391 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r2, tau_ia_r, tau_ia_r2
392
393 CALL timeset(routinen, handle)
394
395 CALL qs_rho_get(rho_ia_struct, rho_g=rho_ia_g, rho_r=rho_ia_r, tau_r=tau_ia_r)
396 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
397
398 IF (debug_this_module) THEN
399 cpassert(SIZE(rho_ia_g) == nspins)
400 cpassert(SIZE(rho_ia_r) == nspins)
401 cpassert((.NOT. ASSOCIATED(tau_ia_r)) .OR. SIZE(tau_ia_r) == nspins)
402 cpassert((.NOT. is_rks_triplets) .OR. nspins == 1)
403 cpassert((spinflip .NE. no_sf_tddfpt) .EQV. (nspins == 2))
404 END IF
405
406 IF (spinflip == tddfpt_sf_noncol) THEN
407 do_spinflip = .true.
408 ELSE
409 do_spinflip = .false.
410 END IF
411
412 NULLIFY (tau_ia_r2)
413 IF (is_rks_triplets) THEN
414 ALLOCATE (rho_ia_r2(2))
415 ALLOCATE (rho_ia_g2(2))
416 rho_ia_r2(1) = rho_ia_r(1)
417 rho_ia_r2(2) = rho_ia_r(1)
418 rho_ia_g2(1) = rho_ia_g(1)
419 rho_ia_g2(2) = rho_ia_g(1)
420
421 IF (ASSOCIATED(tau_ia_r)) THEN
422 ALLOCATE (tau_ia_r2(2))
423 tau_ia_r2(1) = tau_ia_r(1)
424 tau_ia_r2(2) = tau_ia_r(1)
425 END IF
426 ELSE
427 rho_ia_r2 => rho_ia_r
428 rho_ia_g2 => rho_ia_g
429
430 tau_ia_r2 => tau_ia_r
431 END IF
432
433 DO ispin = 1, nspins
434 CALL pw_zero(work_v_xc(ispin))
435 IF (ASSOCIATED(work_v_xc_tau)) CALL pw_zero(work_v_xc_tau(ispin))
436 END DO
437
438 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, &
439 needs=kernel_env%xc_rho1_cflags, xc_deriv_method_id=kernel_env%deriv_method_id, &
440 xc_rho_smooth_id=kernel_env%rho_smooth_id, pw_pool=auxbas_pw_pool)
441
442 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, &
443 rho_set=kernel_env%xc_rho_set, &
444 rho1_set=kernel_env%xc_rho1_set, pw_pool=auxbas_pw_pool, &
445 xc_section=kernel_env%xc_section, gapw=.false., tddfpt_fac=kernel_env%beta, &
446 spinflip=do_spinflip)
447
448 IF (is_rks_triplets) THEN
449 DEALLOCATE (rho_ia_r2)
450 DEALLOCATE (rho_ia_g2)
451 IF (ASSOCIATED(tau_ia_r2)) DEALLOCATE (tau_ia_r2)
452 END IF
453
454 CALL timestop(handle)
455
456 END SUBROUTINE tddfpt_apply_xc_analytic
457
458! **************************************************************************************************
459!> \brief Update A_ia_munu by adding exchange-correlation term using finite difference methods.
460!> \param kernel_env kernel environment
461!> \param rho_ia_struct response density for the given trial vector
462!> \param is_rks_triplets indicates that the triplet excited states calculation using
463!> spin-unpolarised molecular orbitals has been requested
464!> \param nspins ...
465!> \param pw_env plain wave environment
466!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
467!> potential with respect to the response density (modified on exit)
468!> \param work_v_xc_tau ...
469! **************************************************************************************************
470 SUBROUTINE tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
471 pw_env, work_v_xc, work_v_xc_tau)
472 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
473 TYPE(qs_rho_type), POINTER :: rho_ia_struct
474 LOGICAL, INTENT(in) :: is_rks_triplets
475 INTEGER, INTENT(in) :: nspins
476 TYPE(pw_env_type), POINTER :: pw_env
477 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
478
479 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_fd'
480
481 INTEGER :: handle, ispin
482 LOGICAL :: lsd, singlet, triplet
483 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
484 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
485 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
486 TYPE(xc_rho_set_type), POINTER :: rho_set
487
488 CALL timeset(routinen, handle)
489
490 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
491 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
492 DO ispin = 1, nspins
493 CALL pw_zero(work_v_xc(ispin))
494 END DO
495 rho_set => kernel_env%xc_rho_set
496
497 singlet = .false.
498 triplet = .false.
499 lsd = .false.
500 IF (nspins == 1 .AND. .NOT. is_rks_triplets) THEN
501 singlet = .true.
502 ELSE IF (nspins == 1 .AND. is_rks_triplets) THEN
503 triplet = .true.
504 ELSE IF (nspins == 2) THEN
505 lsd = .true.
506 ELSE
507 cpabort("illegal options")
508 END IF
509
510 IF (ASSOCIATED(tau1_r)) THEN
511 DO ispin = 1, nspins
512 CALL pw_zero(work_v_xc_tau(ispin))
513 END DO
514 END IF
515
516 CALL xc_calc_2nd_deriv_numerical(work_v_xc, work_v_xc_tau, rho_set, rho1_r, rho1_g, tau1_r, &
517 auxbas_pw_pool, kernel_env%xc_section, &
518 is_rks_triplets)
519
520 CALL timestop(handle)
521
522 END SUBROUTINE tddfpt_apply_xc_fd
523
524! **************************************************************************************************
525!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
526!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
527!> \param evects trial vectors
528!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
529!> molecular orbitals [component %mos_occ] are needed)
530!> \param do_admm perform auxiliary density matrix method calculations
531!> \param qs_env Quickstep environment
532!> \param work_rho_ia_ao_symm ...
533!> \param work_hmat_symm ...
534!> \param work_rho_ia_ao_asymm ...
535!> \param work_hmat_asymm ...
536!> \param wfm_rho_orb ...
537!> \par History
538!> * 05.2016 compute all exact-exchange terms in one go [Sergey Chulkov]
539!> * 03.2017 code related to ADMM correction is now moved to tddfpt_apply_admm_correction()
540!> in order to compute this correction within parallel groups [Sergey Chulkov]
541!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
542!> Mohamed Fawzi on 10.2002.
543! **************************************************************************************************
544 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, &
545 work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, &
546 work_hmat_asymm, wfm_rho_orb)
547 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
548 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
549 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
550 INTENT(in) :: gs_mos
551 LOGICAL, INTENT(in) :: do_admm
552 TYPE(qs_environment_type), POINTER :: qs_env
553 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_symm
554 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
555 TARGET :: work_hmat_symm
556 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_asymm
557 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
558 TARGET :: work_hmat_asymm
559 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
560
561 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfx'
562
563 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
564 nspins, nvects
565 INTEGER, DIMENSION(maxspins) :: nactive
566 LOGICAL :: do_hfx
567 REAL(kind=dp) :: alpha
568 TYPE(admm_type), POINTER :: admm_env
569 TYPE(section_vals_type), POINTER :: hfx_section, input
570
571 CALL timeset(routinen, handle)
572
573 ! Check for hfx section
574 CALL get_qs_env(qs_env, input=input)
575 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
576 CALL section_vals_get(hfx_section, explicit=do_hfx)
577
578 IF (do_hfx) THEN
579 nspins = SIZE(evects, 1)
580 nvects = SIZE(evects, 2)
581
582 IF (SIZE(gs_mos) > 1) THEN
583 alpha = 1.0_dp
584 ELSE
585 alpha = 2.0_dp
586 END IF
587
588 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
589 DO ispin = 1, nspins
590 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
591 END DO
592
593 IF (do_admm) THEN
594 CALL get_qs_env(qs_env, admm_env=admm_env)
595 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
596 END IF
597
598 !Note: the symmetrized transition density matrix is P = 0.5*(C*evect^T + evect*C^T)
599 ! in the end, we only want evect*C^T for consistency with the MO formulation of TDDFT
600 ! therefore, we go in 2 steps: with the symmetric 0.5*(C*evect^T + evect*C^T) and
601 ! the antisymemtric 0.5*(C*evect^T - evect*C^T)
602
603 ! some stuff from qs_ks_build_kohn_sham_matrix
604 ! TO DO: add SIC support
605 DO ivect = 1, nvects
606 DO ispin = 1, nspins
607
608 !The symmetric density matrix
609 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
610 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
611 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, gs_mos(ispin)%mos_occ, &
612 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
613
614 CALL dbcsr_set(work_hmat_symm(ispin)%matrix, 0.0_dp)
615 IF (do_admm) THEN
616 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
617 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
618 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
619 0.0_dp, admm_env%work_aux_aux)
620 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
621 ELSE
622 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
623 END IF
624 END DO
625
626 CALL tddft_hfx_matrix(work_hmat_symm, work_rho_ia_ao_symm, qs_env)
627
628 IF (do_admm) THEN
629 DO ispin = 1, nspins
630 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
631 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
632
633 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
634 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
635
636 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
637 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
638 END DO
639 ELSE
640 DO ispin = 1, nspins
641 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
642 aop_evects(ispin, ivect), ncol=nactive(ispin), &
643 alpha=alpha, beta=1.0_dp)
644 END DO
645 END IF
646
647 !The anti-symmetric density matrix
648 DO ispin = 1, nspins
649
650 !The symmetric density matrix
651 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
652 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
653 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), -0.5_dp, gs_mos(ispin)%mos_occ, &
654 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
655
656 CALL dbcsr_set(work_hmat_asymm(ispin)%matrix, 0.0_dp)
657 IF (do_admm) THEN
658 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
659 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
660 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
661 0.0_dp, admm_env%work_aux_aux)
662 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
663 ELSE
664 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
665 END IF
666 END DO
667
668 CALL tddft_hfx_matrix(work_hmat_asymm, work_rho_ia_ao_asymm, qs_env)
669
670 IF (do_admm) THEN
671 DO ispin = 1, nspins
672 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
673 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
674
675 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
676 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
677
678 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
679 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
680 END DO
681 ELSE
682 DO ispin = 1, nspins
683 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
684 aop_evects(ispin, ivect), ncol=nactive(ispin), &
685 alpha=alpha, beta=1.0_dp)
686 END DO
687 END IF
688 END DO
689 END IF
690
691 CALL timestop(handle)
692
693 END SUBROUTINE tddfpt_apply_hfx
694
695! **************************************************************************************************
696!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
697!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
698!> \param evects trial vectors
699!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
700!> molecular orbitals [component %mos_occ] are needed)
701!> \param qs_env Quickstep environment
702!> \param admm_env ...
703!> \param hfx_section ...
704!> \param x_data ...
705!> \param symmetry ...
706!> \param recalc_integrals ...
707!> \param work_rho_ia_ao ...
708!> \param work_hmat ...
709!> \param wfm_rho_orb ...
710! **************************************************************************************************
711 SUBROUTINE tddfpt_apply_hfxsr_kernel(Aop_evects, evects, gs_mos, qs_env, admm_env, &
712 hfx_section, x_data, symmetry, recalc_integrals, &
713 work_rho_ia_ao, work_hmat, wfm_rho_orb)
714 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects
715 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
716 INTENT(in) :: gs_mos
717 TYPE(qs_environment_type), POINTER :: qs_env
718 TYPE(admm_type), POINTER :: admm_env
719 TYPE(section_vals_type), POINTER :: hfx_section
720 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
721 INTEGER, INTENT(IN) :: symmetry
722 LOGICAL, INTENT(IN) :: recalc_integrals
723 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao
724 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
725 TARGET :: work_hmat
726 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
727
728 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfxsr_kernel'
729
730 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
731 nspins, nvects
732 INTEGER, DIMENSION(maxspins) :: nactive
733 LOGICAL :: reint
734 REAL(kind=dp) :: alpha
735
736 CALL timeset(routinen, handle)
737
738 nspins = SIZE(evects, 1)
739 nvects = SIZE(evects, 2)
740
741 alpha = 2.0_dp
742 IF (nspins > 1) alpha = 1.0_dp
743
744 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
745 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
746 DO ispin = 1, nspins
747 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
748 END DO
749
750 reint = recalc_integrals
751
752 DO ivect = 1, nvects
753 DO ispin = 1, nspins
754 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
755 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
756 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp*symmetry, gs_mos(ispin)%mos_occ, &
757 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
758 CALL dbcsr_set(work_hmat(ispin)%matrix, 0.0_dp)
759 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
760 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
761 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
762 0.0_dp, admm_env%work_aux_aux)
763 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao(ispin)%matrix, keep_sparsity=.true.)
764 END DO
765
766 CALL tddft_hfx_matrix(work_hmat, work_rho_ia_ao, qs_env, .false., reint, hfx_section, x_data)
767 reint = .false.
768
769 DO ispin = 1, nspins
770 CALL cp_dbcsr_sm_fm_multiply(work_hmat(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
771 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
772 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
773 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
774 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
775 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
776 END DO
777 END DO
778
779 CALL timestop(handle)
780
781 END SUBROUTINE tddfpt_apply_hfxsr_kernel
782
783! **************************************************************************************************
784!> \brief ...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients --
785!> transition charges with the exchange-type integrals using the sTDA approximation
786!> \param qs_env ...
787!> \param sub_env ...
788!> \param rcut ...
789!> \param hfx_scale ...
790!> \param work ...
791!> \param X ...
792!> \param res ... vector AX with A being the sTDA matrix and X the Davidson trial vector of the
793!> eigenvalue problem A*X = omega*X
794! **************************************************************************************************
795 SUBROUTINE tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, X, res)
796
797 TYPE(qs_environment_type), POINTER :: qs_env
798 TYPE(tddfpt_subgroup_env_type) :: sub_env
799 REAL(kind=dp), INTENT(IN) :: rcut, hfx_scale
800 TYPE(tddfpt_work_matrices) :: work
801 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: x
802 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: res
803
804 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt_apply_hfxlr_kernel'
805
806 INTEGER :: handle, iatom, ispin, jatom, natom, &
807 nsgf, nspins
808 INTEGER, DIMENSION(2) :: nactive
809 REAL(kind=dp) :: dr, eps_filter, fcut, gabr
810 REAL(kind=dp), DIMENSION(3) :: rij
811 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
812 TYPE(cell_type), POINTER :: cell
813 TYPE(cp_fm_struct_type), POINTER :: fmstruct
814 TYPE(cp_fm_type) :: cvec
815 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
816 TYPE(cp_fm_type), POINTER :: ct
817 TYPE(dbcsr_iterator_type) :: iter
818 TYPE(dbcsr_type) :: pdens
819 TYPE(dbcsr_type), POINTER :: tempmat
820 TYPE(mp_para_env_type), POINTER :: para_env
821 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
822
823 CALL timeset(routinen, handle)
824
825 ! parameters
826 eps_filter = 1.e-08_dp
827
828 nspins = SIZE(x)
829 DO ispin = 1, nspins
830 CALL cp_fm_get_info(x(ispin), ncol_global=nactive(ispin))
831 END DO
832
833 para_env => sub_env%para_env
834
835 CALL get_qs_env(qs_env, natom=natom, cell=cell, particle_set=particle_set)
836
837 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
838 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
839 ALLOCATE (xtransformed(nspins))
840 DO ispin = 1, nspins
841 NULLIFY (fmstruct)
842 ct => work%ctransformed(ispin)
843 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
844 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
845 END DO
846 CALL get_lowdin_x(work%shalf, x, xtransformed)
847
848 DO ispin = 1, nspins
849 ct => work%ctransformed(ispin)
850 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
851 CALL cp_fm_create(cvec, fmstruct)
852 !
853 tempmat => work%shalf
854 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
855 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
856 ct => work%ctransformed(ispin)
857 CALL dbcsr_set(pdens, 0.0_dp)
858 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
859 1.0_dp, keep_sparsity=.false.)
860 CALL dbcsr_filter(pdens, eps_filter)
861 ! Apply PP*gab -> PP; gab = gamma_coulomb
862 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
863 CALL dbcsr_iterator_start(iter, pdens)
864 DO WHILE (dbcsr_iterator_blocks_left(iter))
865 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
866 rij = particle_set(iatom)%r - particle_set(jatom)%r
867 rij = pbc(rij, cell)
868 dr = sqrt(sum(rij(:)**2))
869 gabr = 1._dp/rcut
870 IF (dr < 1.e-6) THEN
871 gabr = 2._dp*gabr/sqrt(3.1415926_dp)
872 ELSE
873 gabr = erf(gabr*dr)/dr
874 fcut = exp(dr - 4._dp*rcut)
875 fcut = fcut/(fcut + 1._dp)
876 END IF
877 pblock = hfx_scale*gabr*pblock
878 END DO
879 CALL dbcsr_iterator_stop(iter)
880 ! CV(mu,i) = P(nu,mu)*CT(mu,i)
881 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, nactive(ispin), 1.0_dp, 0.0_dp)
882 ! rho(nu,i) = rho(nu,i) + ShalfP(nu,mu)*CV(mu,i)
883 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, res(ispin), nactive(ispin), &
884 -1.0_dp, 1.0_dp)
885 !
886 CALL dbcsr_release(pdens)
887 !
888 CALL cp_fm_release(cvec)
889 END DO
890
891 CALL cp_fm_release(xtransformed)
892
893 CALL timestop(handle)
894
895 END SUBROUTINE tddfpt_apply_hfxlr_kernel
896
897! **************************************************************************************************
898
899END 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_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_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:970
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1041
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1003
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1133
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:1879
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:166
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:216
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:2480
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::tddfpt_sf_noncol
integer, parameter, public tddfpt_sf_noncol
Definition input_constants.F:586
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
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, 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_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:342
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:547
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, spinflip)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:285
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:188
qs_tddfpt2_operators::tddfpt_apply_energy_diff
subroutine, public tddfpt_apply_energy_diff(aop_evects, evects, s_evects, gs_mos, matrix_ks, tddfpt_control)
Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,...
Definition qs_tddfpt2_operators.F:109
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:796
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:714
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:324
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, spinflip)
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, spinflip)
Calculates the second derivative of E_xc at rho in the direction rho1 (if you see the second derivati...
Definition xc.F:2650
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:1663
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_control_types::tddfpt2_control_type
Definition cp_control_types.F:487
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:510
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:220
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:45
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