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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, i, ispin, ivect, j, nactive, &
119 nao, nspins, nvects, spin2
120 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_active
121 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
122 TYPE(cp_fm_type) :: hevec
123
124 CALL timeset(routinen, handle)
125
126 nspins = SIZE(evects, 1)
127 nvects = SIZE(evects, 2)
128
129 DO ispin = 1, SIZE(evects, 1)
130 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
131 nrow_global=nao, ncol_global=nactive)
132 CALL cp_fm_create(hevec, matrix_struct)
133 ALLOCATE (evals_active(nactive))
134 DO i = 1, nactive
135 j = gs_mos(ispin)%index_active(i)
136 evals_active(i) = gs_mos(ispin)%evals_occ(j)
137 END DO
138
139 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
140 spin2 = ispin
141 ELSE
142 spin2 = 2
143 END IF
144
145 DO ivect = 1, nvects
146 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(spin2)%matrix, evects(ispin, ivect), &
147 aop_evects(ispin, ivect), ncol=nactive, &
148 alpha=1.0_dp, beta=1.0_dp)
149
150 IF (ASSOCIATED(gs_mos(ispin)%evals_occ_matrix)) THEN
151 ! orbital energy correction: evals_occ_matrix is not a diagonal matrix
152 CALL parallel_gemm('N', 'N', nao, nactive, nactive, 1.0_dp, &
153 s_evects(ispin, ivect), gs_mos(ispin)%evals_occ_matrix, &
154 0.0_dp, hevec)
155 ELSE
156 CALL cp_fm_to_fm(s_evects(ispin, ivect), hevec)
157 CALL cp_fm_column_scale(hevec, evals_active)
158 END IF
159
160 ! KS * C1 - S * C1 * occupied_orbital_energies
161 CALL cp_fm_scale_and_add(1.0_dp, aop_evects(ispin, ivect), -1.0_dp, hevec)
162 END DO
163 DEALLOCATE (evals_active)
164 CALL cp_fm_release(hevec)
165 END DO
166
167 CALL timestop(handle)
168
169 END SUBROUTINE tddfpt_apply_energy_diff
170
171! **************************************************************************************************
172!> \brief Update v_rspace by adding coulomb term.
173!> \param A_ia_rspace action of TDDFPT operator on the trial vector expressed in a plane wave
174!> representation (modified on exit)
175!> \param rho_ia_g response density in reciprocal space for the given trial vector
176!> \param local_rho_set ...
177!> \param hartree_local ...
178!> \param qs_env ...
179!> \param sub_env the full sub_environment needed for calculation
180!> \param gapw Flag indicating GAPW cacluation
181!> \param work_v_gspace work reciprocal-space grid to store Coulomb potential (modified on exit)
182!> \param work_v_rspace work real-space grid to store Coulomb potential (modified on exit)
183!> \param tddfpt_mgrid ...
184!> \par History
185!> * 05.2016 compute all coulomb terms in one go [Sergey Chulkov]
186!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
187!> DBCSR and FM matrices [Sergey Chulkov]
188!> * 06.2018 return the action expressed in the plane wave representation instead of the one
189!> in the atomic basis set representation
190!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
191!> Mohamed Fawzi on 10.2002.
192! **************************************************************************************************
193 SUBROUTINE tddfpt_apply_coulomb(A_ia_rspace, rho_ia_g, local_rho_set, hartree_local, &
194 qs_env, sub_env, gapw, work_v_gspace, work_v_rspace, tddfpt_mgrid)
195 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
196 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_ia_g
197 TYPE(local_rho_type), POINTER :: local_rho_set
198 TYPE(hartree_local_type), POINTER :: hartree_local
199 TYPE(qs_environment_type), POINTER :: qs_env
200 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
201 LOGICAL, INTENT(IN) :: gapw
202 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: work_v_gspace
203 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: work_v_rspace
204 LOGICAL, INTENT(IN) :: tddfpt_mgrid
205
206 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_coulomb'
207
208 INTEGER :: handle, ispin, nspins
209 REAL(kind=dp) :: alpha, pair_energy
210 TYPE(pw_env_type), POINTER :: pw_env
211 TYPE(pw_poisson_type), POINTER :: poisson_env
212 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: my_pools
213 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
214 POINTER :: my_rs_descs
215 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: my_rs_grids
216
217 CALL timeset(routinen, handle)
218
219 nspins = SIZE(a_ia_rspace)
220 pw_env => sub_env%pw_env
221 IF (tddfpt_mgrid) THEN
222 CALL pw_env_get(pw_env, poisson_env=poisson_env, rs_grids=my_rs_grids, &
223 rs_descs=my_rs_descs, pw_pools=my_pools)
224 ELSE
225 CALL pw_env_get(pw_env, poisson_env=poisson_env)
226 END IF
227
228 IF (nspins > 1) THEN
229 alpha = 1.0_dp
230 ELSE
231 ! spin-restricted case: alpha == 2 due to singlet state.
232 ! In case of triplet states alpha == 0, so we should not call this subroutine at all.
233 alpha = 2.0_dp
234 END IF
235
236 IF (gapw) THEN
237 cpassert(ASSOCIATED(local_rho_set))
238 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rho_ia_g)
239 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
240 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rho_ia_g)
241 END IF
242 END IF
243
244 CALL pw_poisson_solve(poisson_env, rho_ia_g, pair_energy, work_v_gspace)
245 CALL pw_transfer(work_v_gspace, work_v_rspace)
246
247 ! (i a || j b) = ( i_alpha a_alpha + i_beta a_beta || j_alpha b_alpha + j_beta b_beta) =
248 ! tr (Cj_alpha^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_alpha) +
249 ! tr (Cj_beta^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_beta)
250 DO ispin = 1, nspins
251 CALL pw_axpy(work_v_rspace, a_ia_rspace(ispin), alpha)
252 END DO
253
254 IF (gapw) THEN
255 CALL vh_1c_gg_integrals(qs_env, pair_energy, &
256 hartree_local%ecoul_1c, &
257 local_rho_set, &
258 sub_env%para_env, tddft=.true., core_2nd=.true.)
259 CALL pw_scale(work_v_rspace, work_v_rspace%pw_grid%dvol)
260 IF (tddfpt_mgrid) THEN
261 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
262 calculate_forces=.false., &
263 local_rho_set=local_rho_set, my_pools=my_pools, &
264 my_rs_descs=my_rs_descs)
265 ELSE
266 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
267 calculate_forces=.false., &
268 local_rho_set=local_rho_set)
269 END IF
270 END IF
271
272 CALL timestop(handle)
273
274 END SUBROUTINE tddfpt_apply_coulomb
275
276! **************************************************************************************************
277!> \brief Driver routine for applying fxc (analyic vs. finite difference for testing
278!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
279!> representation (modified on exit)
280!> \param kernel_env kernel environment
281!> \param rho_ia_struct response density for the given trial vector
282!> \param is_rks_triplets indicates that the triplet excited states calculation using
283!> spin-unpolarised molecular orbitals has been requested
284!> \param pw_env plain wave environment
285!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
286!> potential with respect to the response density (modified on exit)
287!> \param work_v_xc_tau ...
288!> \param spinflip ...
289! **************************************************************************************************
290 SUBROUTINE tddfpt_apply_xc(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
291 pw_env, work_v_xc, work_v_xc_tau, spinflip)
292
293 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
294 TYPE(full_kernel_env_type), INTENT(IN) :: kernel_env
295 TYPE(qs_rho_type), POINTER :: rho_ia_struct
296 LOGICAL, INTENT(in) :: is_rks_triplets
297 TYPE(pw_env_type), POINTER :: pw_env
298 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
299 INTEGER, INTENT(in), OPTIONAL :: spinflip
300
301 INTEGER :: ispin, my_spinflip, nspins
302
303 nspins = SIZE(a_ia_rspace)
304 my_spinflip = 0
305 IF (PRESENT(spinflip)) my_spinflip = spinflip
306
307 IF (kernel_env%deriv2_analytic) THEN
308 CALL tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, my_spinflip, &
309 nspins, pw_env, work_v_xc, work_v_xc_tau)
310 ELSE
311 CALL tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
312 pw_env, work_v_xc, work_v_xc_tau)
313 END IF
314
315 DO ispin = 1, nspins
316 ! pw2 = pw2 + alpha * pw1
317 CALL pw_axpy(work_v_xc(ispin), a_ia_rspace(ispin), kernel_env%alpha)
318 END DO
319
320 END SUBROUTINE tddfpt_apply_xc
321
322! **************************************************************************************************
323!> \brief Routine for applying fxc potential
324!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
325!> representation (modified on exit)
326!> \param fxc_rspace ...
327!> \param rho_ia_struct response density for the given trial vector
328!> \param is_rks_triplets ...
329! **************************************************************************************************
330 SUBROUTINE tddfpt_apply_xc_potential(A_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
331
332 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
333 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace
334 TYPE(qs_rho_type), POINTER :: rho_ia_struct
335 LOGICAL, INTENT(in) :: is_rks_triplets
336
337 INTEGER :: nspins
338 REAL(kind=dp) :: alpha
339 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r
340
341 nspins = SIZE(a_ia_rspace)
342
343 alpha = 1.0_dp
344
345 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r)
346
347 IF (nspins == 2) THEN
348 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
349 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(2), alpha)
350 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(3), rho1_r(2), alpha)
351 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(2), rho1_r(1), alpha)
352 ELSE IF (is_rks_triplets) THEN
353 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
354 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), -alpha)
355 ELSE
356 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
357 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), alpha)
358 END IF
359
360 END SUBROUTINE tddfpt_apply_xc_potential
361
362! **************************************************************************************************
363!> \brief Update A_ia_munu by adding exchange-correlation term.
364!> \param kernel_env kernel environment
365!> \param rho_ia_struct response density for the given trial vector
366!> \param is_rks_triplets indicates that the triplet excited states calculation using
367!> spin-unpolarised molecular orbitals has been requested
368!> \param spinflip ...
369!> \param nspins ...
370!> \param pw_env plain wave environment
371!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
372!> potential with respect to the response density (modified on exit)
373!> \param work_v_xc_tau ...
374!> \par History
375!> * 05.2016 compute all kernel terms in one go [Sergey Chulkov]
376!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
377!> DBCSR and FM matrices [Sergey Chulkov]
378!> * 06.2018 return the action expressed in the plane wave representation instead of the one
379!> in the atomic basis set representation
380!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
381!> Mohamed Fawzi on 10.2002.
382! **************************************************************************************************
383 SUBROUTINE tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, spinflip, &
384 nspins, pw_env, work_v_xc, work_v_xc_tau)
385 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
386 TYPE(qs_rho_type), POINTER :: rho_ia_struct
387 LOGICAL, INTENT(in) :: is_rks_triplets
388 INTEGER, INTENT(in) :: spinflip, nspins
389 TYPE(pw_env_type), POINTER :: pw_env
390 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
391
392 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_analytic'
393
394 INTEGER :: handle, ispin
395 LOGICAL :: do_spinflip
396 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g2
397 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
398 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r2, tau_ia_r, tau_ia_r2
399
400 CALL timeset(routinen, handle)
401
402 CALL qs_rho_get(rho_ia_struct, rho_g=rho_ia_g, rho_r=rho_ia_r, tau_r=tau_ia_r)
403 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
404
405 IF (debug_this_module) THEN
406 cpassert(SIZE(rho_ia_g) == nspins)
407 cpassert(SIZE(rho_ia_r) == nspins)
408 cpassert((.NOT. ASSOCIATED(tau_ia_r)) .OR. SIZE(tau_ia_r) == nspins)
409 cpassert((.NOT. is_rks_triplets) .OR. nspins == 1)
410 cpassert((spinflip /= no_sf_tddfpt) .EQV. (nspins == 2))
411 END IF
412
413 IF (spinflip == tddfpt_sf_noncol) THEN
414 do_spinflip = .true.
415 ELSE
416 do_spinflip = .false.
417 END IF
418
419 NULLIFY (tau_ia_r2)
420 IF (is_rks_triplets) THEN
421 ALLOCATE (rho_ia_r2(2))
422 ALLOCATE (rho_ia_g2(2))
423 rho_ia_r2(1) = rho_ia_r(1)
424 rho_ia_r2(2) = rho_ia_r(1)
425 rho_ia_g2(1) = rho_ia_g(1)
426 rho_ia_g2(2) = rho_ia_g(1)
427
428 IF (ASSOCIATED(tau_ia_r)) THEN
429 ALLOCATE (tau_ia_r2(2))
430 tau_ia_r2(1) = tau_ia_r(1)
431 tau_ia_r2(2) = tau_ia_r(1)
432 END IF
433 ELSE
434 rho_ia_r2 => rho_ia_r
435 rho_ia_g2 => rho_ia_g
436
437 tau_ia_r2 => tau_ia_r
438 END IF
439
440 DO ispin = 1, nspins
441 CALL pw_zero(work_v_xc(ispin))
442 IF (ASSOCIATED(work_v_xc_tau)) CALL pw_zero(work_v_xc_tau(ispin))
443 END DO
444
445 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, &
446 needs=kernel_env%xc_rho1_cflags, xc_deriv_method_id=kernel_env%deriv_method_id, &
447 xc_rho_smooth_id=kernel_env%rho_smooth_id, pw_pool=auxbas_pw_pool)
448
449 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, &
450 rho_set=kernel_env%xc_rho_set, &
451 rho1_set=kernel_env%xc_rho1_set, pw_pool=auxbas_pw_pool, &
452 xc_section=kernel_env%xc_section, gapw=.false., tddfpt_fac=kernel_env%beta, &
453 spinflip=do_spinflip)
454
455 IF (is_rks_triplets) THEN
456 DEALLOCATE (rho_ia_r2)
457 DEALLOCATE (rho_ia_g2)
458 IF (ASSOCIATED(tau_ia_r2)) DEALLOCATE (tau_ia_r2)
459 END IF
460
461 CALL timestop(handle)
462
463 END SUBROUTINE tddfpt_apply_xc_analytic
464
465! **************************************************************************************************
466!> \brief Update A_ia_munu by adding exchange-correlation term using finite difference methods.
467!> \param kernel_env kernel environment
468!> \param rho_ia_struct response density for the given trial vector
469!> \param is_rks_triplets indicates that the triplet excited states calculation using
470!> spin-unpolarised molecular orbitals has been requested
471!> \param nspins ...
472!> \param pw_env plain wave environment
473!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
474!> potential with respect to the response density (modified on exit)
475!> \param work_v_xc_tau ...
476! **************************************************************************************************
477 SUBROUTINE tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
478 pw_env, work_v_xc, work_v_xc_tau)
479 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
480 TYPE(qs_rho_type), POINTER :: rho_ia_struct
481 LOGICAL, INTENT(in) :: is_rks_triplets
482 INTEGER, INTENT(in) :: nspins
483 TYPE(pw_env_type), POINTER :: pw_env
484 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
485
486 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_fd'
487
488 INTEGER :: handle, ispin
489 LOGICAL :: lsd, singlet, triplet
490 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
491 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
492 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
493 TYPE(xc_rho_set_type), POINTER :: rho_set
494
495 CALL timeset(routinen, handle)
496
497 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
498 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
499 DO ispin = 1, nspins
500 CALL pw_zero(work_v_xc(ispin))
501 END DO
502 rho_set => kernel_env%xc_rho_set
503
504 singlet = .false.
505 triplet = .false.
506 lsd = .false.
507 IF (nspins == 1 .AND. .NOT. is_rks_triplets) THEN
508 singlet = .true.
509 ELSE IF (nspins == 1 .AND. is_rks_triplets) THEN
510 triplet = .true.
511 ELSE IF (nspins == 2) THEN
512 lsd = .true.
513 ELSE
514 cpabort("illegal options")
515 END IF
516
517 IF (ASSOCIATED(tau1_r)) THEN
518 DO ispin = 1, nspins
519 CALL pw_zero(work_v_xc_tau(ispin))
520 END DO
521 END IF
522
523 CALL xc_calc_2nd_deriv_numerical(work_v_xc, work_v_xc_tau, rho_set, rho1_r, rho1_g, tau1_r, &
524 auxbas_pw_pool, kernel_env%xc_section, &
525 is_rks_triplets)
526
527 CALL timestop(handle)
528
529 END SUBROUTINE tddfpt_apply_xc_fd
530
531! **************************************************************************************************
532!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
533!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
534!> \param evects trial vectors
535!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
536!> molecular orbitals [component %mos_occ] are needed)
537!> \param do_admm perform auxiliary density matrix method calculations
538!> \param qs_env Quickstep environment
539!> \param work_rho_ia_ao_symm ...
540!> \param work_hmat_symm ...
541!> \param work_rho_ia_ao_asymm ...
542!> \param work_hmat_asymm ...
543!> \param wfm_rho_orb ...
544!> \par History
545!> * 05.2016 compute all exact-exchange terms in one go [Sergey Chulkov]
546!> * 03.2017 code related to ADMM correction is now moved to tddfpt_apply_admm_correction()
547!> in order to compute this correction within parallel groups [Sergey Chulkov]
548!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
549!> Mohamed Fawzi on 10.2002.
550! **************************************************************************************************
551 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, &
552 work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, &
553 work_hmat_asymm, wfm_rho_orb)
554 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
555 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects
556 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
557 INTENT(in) :: gs_mos
558 LOGICAL, INTENT(in) :: do_admm
559 TYPE(qs_environment_type), POINTER :: qs_env
560 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_symm
561 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
562 TARGET :: work_hmat_symm
563 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_asymm
564 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
565 TARGET :: work_hmat_asymm
566 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
567
568 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfx'
569
570 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
571 nspins, nvects
572 INTEGER, DIMENSION(maxspins) :: nactive
573 LOGICAL :: do_hfx
574 REAL(kind=dp) :: alpha
575 TYPE(admm_type), POINTER :: admm_env
576 TYPE(section_vals_type), POINTER :: hfx_section, input
577
578 CALL timeset(routinen, handle)
579
580 ! Check for hfx section
581 CALL get_qs_env(qs_env, input=input)
582 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
583 CALL section_vals_get(hfx_section, explicit=do_hfx)
584
585 IF (do_hfx) THEN
586 nspins = SIZE(evects, 1)
587 nvects = SIZE(evects, 2)
588
589 IF (SIZE(gs_mos) > 1) THEN
590 alpha = 1.0_dp
591 ELSE
592 alpha = 2.0_dp
593 END IF
594
595 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
596 DO ispin = 1, nspins
597 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
598 END DO
599
600 IF (do_admm) THEN
601 CALL get_qs_env(qs_env, admm_env=admm_env)
602 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
603 END IF
604
605 !Note: the symmetrized transition density matrix is P = 0.5*(C*evect^T + evect*C^T)
606 ! in the end, we only want evect*C^T for consistency with the MO formulation of TDDFT
607 ! therefore, we go in 2 steps: with the symmetric 0.5*(C*evect^T + evect*C^T) and
608 ! the antisymemtric 0.5*(C*evect^T - evect*C^T)
609
610 ! some stuff from qs_ks_build_kohn_sham_matrix
611 ! TO DO: add SIC support
612 DO ivect = 1, nvects
613 DO ispin = 1, nspins
614
615 !The symmetric density matrix
616 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
617 gs_mos(ispin)%mos_active, 0.0_dp, wfm_rho_orb)
618 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, gs_mos(ispin)%mos_active, &
619 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
620
621 CALL dbcsr_set(work_hmat_symm(ispin)%matrix, 0.0_dp)
622 IF (do_admm) THEN
623 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
624 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
625 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
626 0.0_dp, admm_env%work_aux_aux)
627 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
628 ELSE
629 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
630 END IF
631 END DO
632
633 CALL tddft_hfx_matrix(work_hmat_symm, work_rho_ia_ao_symm, qs_env)
634
635 IF (do_admm) THEN
636 DO ispin = 1, nspins
637 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
638 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
639
640 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
641 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
642
643 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
644 gs_mos(ispin)%mos_active, 1.0_dp, aop_evects(ispin, ivect))
645 END DO
646 ELSE
647 DO ispin = 1, nspins
648 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, gs_mos(ispin)%mos_active, &
649 aop_evects(ispin, ivect), ncol=nactive(ispin), &
650 alpha=alpha, beta=1.0_dp)
651 END DO
652 END IF
653
654 !The anti-symmetric density matrix
655 DO ispin = 1, nspins
656
657 !The symmetric density matrix
658 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
659 gs_mos(ispin)%mos_active, 0.0_dp, wfm_rho_orb)
660 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), -0.5_dp, gs_mos(ispin)%mos_active, &
661 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
662
663 CALL dbcsr_set(work_hmat_asymm(ispin)%matrix, 0.0_dp)
664 IF (do_admm) THEN
665 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
666 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
667 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
668 0.0_dp, admm_env%work_aux_aux)
669 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
670 ELSE
671 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
672 END IF
673 END DO
674
675 CALL tddft_hfx_matrix(work_hmat_asymm, work_rho_ia_ao_asymm, qs_env)
676
677 IF (do_admm) THEN
678 DO ispin = 1, nspins
679 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
680 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
681
682 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
683 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
684
685 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
686 gs_mos(ispin)%mos_active, 1.0_dp, aop_evects(ispin, ivect))
687 END DO
688 ELSE
689 DO ispin = 1, nspins
690 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, gs_mos(ispin)%mos_active, &
691 aop_evects(ispin, ivect), ncol=nactive(ispin), &
692 alpha=alpha, beta=1.0_dp)
693 END DO
694 END IF
695 END DO
696 END IF
697
698 CALL timestop(handle)
699
700 END SUBROUTINE tddfpt_apply_hfx
701
702! **************************************************************************************************
703!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
704!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
705!> \param evects trial vectors
706!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
707!> molecular orbitals [component %mos_occ] are needed)
708!> \param qs_env Quickstep environment
709!> \param admm_env ...
710!> \param hfx_section ...
711!> \param x_data ...
712!> \param symmetry ...
713!> \param recalc_integrals ...
714!> \param work_rho_ia_ao ...
715!> \param work_hmat ...
716!> \param wfm_rho_orb ...
717! **************************************************************************************************
718 SUBROUTINE tddfpt_apply_hfxsr_kernel(Aop_evects, evects, gs_mos, qs_env, admm_env, &
719 hfx_section, x_data, symmetry, recalc_integrals, &
720 work_rho_ia_ao, work_hmat, wfm_rho_orb)
721 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects
722 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
723 INTENT(in) :: gs_mos
724 TYPE(qs_environment_type), POINTER :: qs_env
725 TYPE(admm_type), POINTER :: admm_env
726 TYPE(section_vals_type), POINTER :: hfx_section
727 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
728 INTEGER, INTENT(IN) :: symmetry
729 LOGICAL, INTENT(IN) :: recalc_integrals
730 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao
731 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
732 TARGET :: work_hmat
733 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
734
735 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfxsr_kernel'
736
737 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
738 nspins, nvects
739 INTEGER, DIMENSION(maxspins) :: nactive
740 LOGICAL :: reint
741 REAL(kind=dp) :: alpha
742
743 CALL timeset(routinen, handle)
744
745 nspins = SIZE(evects, 1)
746 nvects = SIZE(evects, 2)
747
748 alpha = 2.0_dp
749 IF (nspins > 1) alpha = 1.0_dp
750
751 CALL cp_fm_get_info(evects(1, 1), nrow_global=nao)
752 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
753 DO ispin = 1, nspins
754 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
755 END DO
756
757 reint = recalc_integrals
758
759 DO ivect = 1, nvects
760 DO ispin = 1, nspins
761 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
762 gs_mos(ispin)%mos_active, 0.0_dp, wfm_rho_orb)
763 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp*symmetry, gs_mos(ispin)%mos_active, &
764 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
765 CALL dbcsr_set(work_hmat(ispin)%matrix, 0.0_dp)
766 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
767 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
768 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
769 0.0_dp, admm_env%work_aux_aux)
770 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao(ispin)%matrix, keep_sparsity=.true.)
771 END DO
772
773 CALL tddft_hfx_matrix(work_hmat, work_rho_ia_ao, qs_env, .false., reint, hfx_section, x_data)
774 reint = .false.
775
776 DO ispin = 1, nspins
777 CALL cp_dbcsr_sm_fm_multiply(work_hmat(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
778 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
779 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
780 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
781 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
782 gs_mos(ispin)%mos_active, 1.0_dp, aop_evects(ispin, ivect))
783 END DO
784 END DO
785
786 CALL timestop(handle)
787
788 END SUBROUTINE tddfpt_apply_hfxsr_kernel
789
790! **************************************************************************************************
791!> \brief ...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients --
792!> transition charges with the exchange-type integrals using the sTDA approximation
793!> \param qs_env ...
794!> \param sub_env ...
795!> \param rcut ...
796!> \param hfx_scale ...
797!> \param work ...
798!> \param X ...
799!> \param res ... vector AX with A being the sTDA matrix and X the Davidson trial vector of the
800!> eigenvalue problem A*X = omega*X
801! **************************************************************************************************
802 SUBROUTINE tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, X, res)
803
804 TYPE(qs_environment_type), POINTER :: qs_env
805 TYPE(tddfpt_subgroup_env_type) :: sub_env
806 REAL(kind=dp), INTENT(IN) :: rcut, hfx_scale
807 TYPE(tddfpt_work_matrices) :: work
808 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: x
809 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: res
810
811 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt_apply_hfxlr_kernel'
812
813 INTEGER :: handle, iatom, ispin, jatom, natom, &
814 nsgf, nspins
815 INTEGER, DIMENSION(2) :: nactive
816 REAL(kind=dp) :: dr, eps_filter, fcut, gabr
817 REAL(kind=dp), DIMENSION(3) :: rij
818 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
819 TYPE(cell_type), POINTER :: cell
820 TYPE(cp_fm_struct_type), POINTER :: fmstruct
821 TYPE(cp_fm_type) :: cvec
822 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
823 TYPE(cp_fm_type), POINTER :: ct
824 TYPE(dbcsr_iterator_type) :: iter
825 TYPE(dbcsr_type) :: pdens
826 TYPE(dbcsr_type), POINTER :: tempmat
827 TYPE(mp_para_env_type), POINTER :: para_env
828 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
829
830 CALL timeset(routinen, handle)
831
832 ! parameters
833 eps_filter = 1.e-08_dp
834
835 nspins = SIZE(x)
836 DO ispin = 1, nspins
837 CALL cp_fm_get_info(x(ispin), ncol_global=nactive(ispin))
838 END DO
839
840 para_env => sub_env%para_env
841
842 CALL get_qs_env(qs_env, natom=natom, cell=cell, particle_set=particle_set)
843
844 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
845 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
846 ALLOCATE (xtransformed(nspins))
847 DO ispin = 1, nspins
848 NULLIFY (fmstruct)
849 ct => work%ctransformed(ispin)
850 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
851 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
852 END DO
853 CALL get_lowdin_x(work%shalf, x, xtransformed)
854
855 DO ispin = 1, nspins
856 ct => work%ctransformed(ispin)
857 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
858 CALL cp_fm_create(cvec, fmstruct)
859 !
860 tempmat => work%shalf
861 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
862 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
863 ct => work%ctransformed(ispin)
864 CALL dbcsr_set(pdens, 0.0_dp)
865 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
866 1.0_dp, keep_sparsity=.false.)
867 CALL dbcsr_filter(pdens, eps_filter)
868 ! Apply PP*gab -> PP; gab = gamma_coulomb
869 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
870 CALL dbcsr_iterator_start(iter, pdens)
871 DO WHILE (dbcsr_iterator_blocks_left(iter))
872 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
873 rij = particle_set(iatom)%r - particle_set(jatom)%r
874 rij = pbc(rij, cell)
875 dr = sqrt(sum(rij(:)**2))
876 gabr = 1._dp/rcut
877 IF (dr < 1.e-6) THEN
878 gabr = 2._dp*gabr/sqrt(3.1415926_dp)
879 ELSE
880 gabr = erf(gabr*dr)/dr
881 fcut = exp(dr - 4._dp*rcut)
882 fcut = fcut/(fcut + 1._dp)
883 END IF
884 pblock = hfx_scale*gabr*pblock
885 END DO
886 CALL dbcsr_iterator_stop(iter)
887 ! CV(mu,i) = P(nu,mu)*CT(mu,i)
888 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, nactive(ispin), 1.0_dp, 0.0_dp)
889 ! rho(nu,i) = rho(nu,i) + ShalfP(nu,mu)*CV(mu,i)
890 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, res(ispin), nactive(ispin), &
891 -1.0_dp, 1.0_dp)
892 !
893 CALL dbcsr_release(pdens)
894 !
895 CALL cp_fm_release(cvec)
896 END DO
897
898 CALL cp_fm_release(xtransformed)
899
900 CALL timestop(handle)
901
902 END SUBROUTINE tddfpt_apply_hfxlr_kernel
903
904! **************************************************************************************************
905
906END MODULE qs_tddfpt2_operators
cell_types::pbc
Definition cell_types.F:97
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_multiply
Definition pw_methods.F:184
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
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:969
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1040
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:657
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1002
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
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:1937
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_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
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:1064
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:2487
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:554
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:292
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:195
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:803
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:721
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:331
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:60
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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:114
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:721
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:123
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:85
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:117
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