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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 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_operators
9 USE admm_types, ONLY: admm_type
10 USE cell_types, ONLY: cell_type,&
11 pbc
12 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
13 cp_dbcsr_plus_fm_fm_t,&
14 cp_dbcsr_sm_fm_multiply
15 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
16 cp_fm_scale_and_add
17 USE cp_fm_struct, ONLY: cp_fm_struct_type
18 USE cp_fm_types, ONLY: cp_fm_create,&
19 cp_fm_get_info,&
20 cp_fm_release,&
21 cp_fm_to_fm,&
22 cp_fm_type
23 USE dbcsr_api, ONLY: &
24 dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
25 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
26 dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
27 USE hartree_local_methods, ONLY: vh_1c_gg_integrals
28 USE hartree_local_types, ONLY: hartree_local_type
29 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
30 USE hfx_types, ONLY: hfx_type
31 USE input_section_types, ONLY: section_vals_get,&
32 section_vals_get_subs_vals,&
33 section_vals_type
34 USE kinds, ONLY: dp
35 USE message_passing, ONLY: mp_para_env_type
36 USE parallel_gemm_api, ONLY: parallel_gemm
37 USE particle_types, ONLY: particle_type
38 USE pw_env_types, ONLY: pw_env_get,&
39 pw_env_type
40 USE pw_methods, ONLY: pw_axpy,&
41 pw_multiply,&
42 pw_scale,&
43 pw_transfer,&
44 pw_zero
45 USE pw_poisson_methods, ONLY: pw_poisson_solve
46 USE pw_poisson_types, ONLY: pw_poisson_type
47 USE pw_pool_types, ONLY: pw_pool_type
48 USE pw_types, ONLY: pw_c1d_gs_type,&
49 pw_r3d_rs_type
50 USE qs_environment_types, ONLY: get_qs_env,&
51 qs_environment_type
52 USE qs_kernel_types, ONLY: full_kernel_env_type
53 USE qs_local_rho_types, ONLY: local_rho_type
54 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
55 USE qs_rho_types, ONLY: qs_rho_get,&
56 qs_rho_type
57 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_x
58 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
59 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
60 tddfpt_work_matrices
61 USE xc, ONLY: xc_calc_2nd_deriv_analytical,&
62 xc_calc_2nd_deriv_numerical
63 USE xc_rho_set_types, ONLY: xc_rho_set_type,&
64 xc_rho_set_update
65#include "./base/base_uses.f90"
66
67 IMPLICIT NONE
68
69 PRIVATE
70
71 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_operators'
72
73 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
74 ! number of first derivative components (3: d/dx, d/dy, d/dz)
75 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
76 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
77
78 PUBLIC :: tddfpt_apply_energy_diff, tddfpt_apply_coulomb, tddfpt_apply_xc, tddfpt_apply_hfx, &
79 tddfpt_apply_xc_potential, tddfpt_apply_hfxlr_kernel, tddfpt_apply_hfxsr_kernel
80
81! **************************************************************************************************
82
83CONTAINS
84
85! **************************************************************************************************
86!> \brief Apply orbital energy difference term:
87!> Aop_evects(spin,state) += KS(spin) * evects(spin,state) -
88!> S * evects(spin,state) * diag(evals_occ(spin))
89!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
90!> \param evects trial vectors C_{1,i}
91!> \param S_evects S * C_{1,i}
92!> \param gs_mos molecular orbitals optimised for the ground state (only occupied orbital
93!> energies [component %evals_occ] are needed)
94!> \param matrix_ks Kohn-Sham matrix
95!> \par History
96!> * 05.2016 initialise all matrix elements in one go [Sergey Chulkov]
97!> * 03.2017 renamed from tddfpt_init_energy_diff(), altered prototype [Sergey Chulkov]
98!> \note Based on the subroutine p_op_l1() which was originally created by
99!> Thomas Chassaing on 08.2002.
100! **************************************************************************************************
101 SUBROUTINE tddfpt_apply_energy_diff(Aop_evects, evects, S_evects, gs_mos, matrix_ks)
102 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects, s_evects
103 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
104 INTENT(in) :: gs_mos
105 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(in) :: matrix_ks
106
107 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_energy_diff'
108
109 INTEGER :: handle, ispin, ivect, nactive, nao, &
110 nspins, nvects
111 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
112 TYPE(cp_fm_type) :: hevec
113
114 CALL timeset(routinen, handle)
115
116 nspins = SIZE(evects, 1)
117 nvects = SIZE(evects, 2)
118
119 DO ispin = 1, nspins
120 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
121 nrow_global=nao, ncol_global=nactive)
122 CALL cp_fm_create(hevec, matrix_struct)
123
124 DO ivect = 1, nvects
125 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, evects(ispin, ivect), &
126 aop_evects(ispin, ivect), ncol=nactive, &
127 alpha=1.0_dp, beta=1.0_dp)
128
129 IF (ASSOCIATED(gs_mos(ispin)%evals_occ_matrix)) THEN
130 ! orbital energy correction: evals_occ_matrix is not a diagonal matrix
131 CALL parallel_gemm('N', 'N', nao, nactive, nactive, 1.0_dp, &
132 s_evects(ispin, ivect), gs_mos(ispin)%evals_occ_matrix, &
133 0.0_dp, hevec)
134 ELSE
135 CALL cp_fm_to_fm(s_evects(ispin, ivect), hevec)
136 CALL cp_fm_column_scale(hevec, gs_mos(ispin)%evals_occ)
137 END IF
138
139 ! KS * C1 - S * C1 * occupied_orbital_energies
140 CALL cp_fm_scale_and_add(1.0_dp, aop_evects(ispin, ivect), -1.0_dp, hevec)
141 END DO
142 CALL cp_fm_release(hevec)
143 END DO
144
145 CALL timestop(handle)
146
147 END SUBROUTINE tddfpt_apply_energy_diff
148
149! **************************************************************************************************
150!> \brief Update v_rspace by adding coulomb term.
151!> \param A_ia_rspace action of TDDFPT operator on the trial vector expressed in a plane wave
152!> representation (modified on exit)
153!> \param rho_ia_g response density in reciprocal space for the given trial vector
154!> \param local_rho_set ...
155!> \param hartree_local ...
156!> \param qs_env ...
157!> \param sub_env the full sub_environment needed for calculation
158!> \param gapw Flag indicating GAPW cacluation
159!> \param work_v_gspace work reciprocal-space grid to store Coulomb potential (modified on exit)
160!> \param work_v_rspace work real-space grid to store Coulomb potential (modified on exit)
161!> \par History
162!> * 05.2016 compute all coulomb terms in one go [Sergey Chulkov]
163!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
164!> DBCSR and FM matrices [Sergey Chulkov]
165!> * 06.2018 return the action expressed in the plane wave representation instead of the one
166!> in the atomic basis set representation
167!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
168!> Mohamed Fawzi on 10.2002.
169! **************************************************************************************************
170 SUBROUTINE tddfpt_apply_coulomb(A_ia_rspace, rho_ia_g, local_rho_set, hartree_local, &
171 qs_env, sub_env, gapw, work_v_gspace, work_v_rspace)
172 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
173 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_ia_g
174 TYPE(local_rho_type), POINTER :: local_rho_set
175 TYPE(hartree_local_type), POINTER :: hartree_local
176 TYPE(qs_environment_type), POINTER :: qs_env
177 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
178 LOGICAL, INTENT(IN) :: gapw
179 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: work_v_gspace
180 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: work_v_rspace
181
182 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_coulomb'
183
184 INTEGER :: handle, ispin, nspins
185 REAL(kind=dp) :: alpha, pair_energy
186 TYPE(pw_env_type), POINTER :: pw_env
187 TYPE(pw_poisson_type), POINTER :: poisson_env
188
189 CALL timeset(routinen, handle)
190
191 nspins = SIZE(a_ia_rspace)
192 pw_env => sub_env%pw_env
193 CALL pw_env_get(pw_env, poisson_env=poisson_env)
194
195 IF (nspins > 1) THEN
196 alpha = 1.0_dp
197 ELSE
198 ! spin-restricted case: alpha == 2 due to singlet state.
199 ! In case of triplet states alpha == 0, so we should not call this subroutine at all.
200 alpha = 2.0_dp
201 END IF
202
203 IF (gapw) THEN
204 cpassert(ASSOCIATED(local_rho_set))
205 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rho_ia_g)
206 END IF
207
208 CALL pw_poisson_solve(poisson_env, rho_ia_g, pair_energy, work_v_gspace)
209 CALL pw_transfer(work_v_gspace, work_v_rspace)
210
211 ! (i a || j b) = ( i_alpha a_alpha + i_beta a_beta || j_alpha b_alpha + j_beta b_beta) =
212 ! tr (Cj_alpha^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_alpha) +
213 ! tr (Cj_beta^T * [J_i{alpha}a{alpha}_munu + J_i{beta}a{beta}_munu] * Cb_beta)
214 DO ispin = 1, nspins
215 CALL pw_axpy(work_v_rspace, a_ia_rspace(ispin), alpha)
216 END DO
217
218 IF (gapw) THEN
219 CALL vh_1c_gg_integrals(qs_env, pair_energy, &
220 hartree_local%ecoul_1c, &
221 local_rho_set, &
222 sub_env%para_env, tddft=.true., core_2nd=.true.)
223 CALL pw_scale(work_v_rspace, work_v_rspace%pw_grid%dvol)
224 CALL integrate_vhg0_rspace(qs_env, work_v_rspace, sub_env%para_env, &
225 calculate_forces=.false., &
226 local_rho_set=local_rho_set)
227 END IF
228
229 CALL timestop(handle)
230
231 END SUBROUTINE tddfpt_apply_coulomb
232
233! **************************************************************************************************
234!> \brief Driver routine for applying fxc (analyic vs. finite difference for testing
235!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
236!> representation (modified on exit)
237!> \param kernel_env kernel environment
238!> \param rho_ia_struct response density for the given trial vector
239!> \param is_rks_triplets indicates that the triplet excited states calculation using
240!> spin-unpolarised molecular orbitals has been requested
241!> \param pw_env plain wave environment
242!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
243!> potential with respect to the response density (modified on exit)
244!> \param work_v_xc_tau ...
245! **************************************************************************************************
246 SUBROUTINE tddfpt_apply_xc(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
247 pw_env, work_v_xc, work_v_xc_tau)
248
249 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
250 TYPE(full_kernel_env_type), INTENT(IN) :: kernel_env
251 TYPE(qs_rho_type), POINTER :: rho_ia_struct
252 LOGICAL, INTENT(in) :: is_rks_triplets
253 TYPE(pw_env_type), POINTER :: pw_env
254 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
255
256 INTEGER :: ispin, nspins
257
258 nspins = SIZE(a_ia_rspace)
259
260 IF (kernel_env%deriv2_analytic) THEN
261 CALL tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
262 pw_env, work_v_xc, work_v_xc_tau)
263 ELSE
264 CALL tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
265 pw_env, work_v_xc, work_v_xc_tau)
266 END IF
267
268 DO ispin = 1, nspins
269 ! pw2 = pw2 + alpha * pw1
270 CALL pw_axpy(work_v_xc(ispin), a_ia_rspace(ispin), kernel_env%alpha)
271 END DO
272
273 END SUBROUTINE tddfpt_apply_xc
274
275! **************************************************************************************************
276!> \brief Routine for applying fxc potential
277!> \param A_ia_rspace action of TDDFPT operator on trial vectors expressed in a plane wave
278!> representation (modified on exit)
279!> \param fxc_rspace ...
280!> \param rho_ia_struct response density for the given trial vector
281!> \param is_rks_triplets ...
282! **************************************************************************************************
283 SUBROUTINE tddfpt_apply_xc_potential(A_ia_rspace, fxc_rspace, rho_ia_struct, is_rks_triplets)
284
285 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(INOUT) :: a_ia_rspace
286 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rspace
287 TYPE(qs_rho_type), POINTER :: rho_ia_struct
288 LOGICAL, INTENT(in) :: is_rks_triplets
289
290 INTEGER :: nspins
291 REAL(kind=dp) :: alpha
292 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r
293
294 nspins = SIZE(a_ia_rspace)
295
296 alpha = 1.0_dp
297
298 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r)
299
300 IF (nspins == 2) THEN
301 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
302 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(2), alpha)
303 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(3), rho1_r(2), alpha)
304 CALL pw_multiply(a_ia_rspace(2), fxc_rspace(2), rho1_r(1), alpha)
305 ELSE IF (is_rks_triplets) THEN
306 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
307 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), -alpha)
308 ELSE
309 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(1), rho1_r(1), alpha)
310 CALL pw_multiply(a_ia_rspace(1), fxc_rspace(2), rho1_r(1), alpha)
311 END IF
312
313 END SUBROUTINE tddfpt_apply_xc_potential
314
315! **************************************************************************************************
316!> \brief Update A_ia_munu by adding exchange-correlation term.
317!> \param kernel_env kernel environment
318!> \param rho_ia_struct response density for the given trial vector
319!> \param is_rks_triplets indicates that the triplet excited states calculation using
320!> spin-unpolarised molecular orbitals has been requested
321!> \param nspins ...
322!> \param pw_env plain wave environment
323!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
324!> potential with respect to the response density (modified on exit)
325!> \param work_v_xc_tau ...
326!> \par History
327!> * 05.2016 compute all kernel terms in one go [Sergey Chulkov]
328!> * 03.2017 proceed excited states sequentially; minimise the number of conversions between
329!> DBCSR and FM matrices [Sergey Chulkov]
330!> * 06.2018 return the action expressed in the plane wave representation instead of the one
331!> in the atomic basis set representation
332!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
333!> Mohamed Fawzi on 10.2002.
334! **************************************************************************************************
335 SUBROUTINE tddfpt_apply_xc_analytic(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
336 pw_env, work_v_xc, work_v_xc_tau)
337 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
338 TYPE(qs_rho_type), POINTER :: rho_ia_struct
339 LOGICAL, INTENT(in) :: is_rks_triplets
340 INTEGER, INTENT(in) :: nspins
341 TYPE(pw_env_type), POINTER :: pw_env
342 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
343
344 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_analytic'
345
346 INTEGER :: handle, ispin
347 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ia_g, rho_ia_g2
348 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
349 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_ia_r, rho_ia_r2, tau_ia_r, tau_ia_r2
350
351 CALL timeset(routinen, handle)
352
353 CALL qs_rho_get(rho_ia_struct, rho_g=rho_ia_g, rho_r=rho_ia_r, tau_r=tau_ia_r)
354 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
355
356 IF (debug_this_module) THEN
357 cpassert(SIZE(rho_ia_g) == nspins)
358 cpassert(SIZE(rho_ia_r) == nspins)
359 cpassert((.NOT. ASSOCIATED(tau_ia_r)) .OR. SIZE(tau_ia_r) == nspins)
360 cpassert((.NOT. is_rks_triplets) .OR. nspins == 1)
361 END IF
362
363 NULLIFY (tau_ia_r2)
364 IF (is_rks_triplets) THEN
365 ALLOCATE (rho_ia_r2(2))
366 ALLOCATE (rho_ia_g2(2))
367 rho_ia_r2(1) = rho_ia_r(1)
368 rho_ia_r2(2) = rho_ia_r(1)
369 rho_ia_g2(1) = rho_ia_g(1)
370 rho_ia_g2(2) = rho_ia_g(1)
371
372 IF (ASSOCIATED(tau_ia_r)) THEN
373 ALLOCATE (tau_ia_r2(2))
374 tau_ia_r2(1) = tau_ia_r(1)
375 tau_ia_r2(2) = tau_ia_r(1)
376 END IF
377 ELSE
378 rho_ia_r2 => rho_ia_r
379 rho_ia_g2 => rho_ia_g
380
381 tau_ia_r2 => tau_ia_r
382 END IF
383
384 DO ispin = 1, nspins
385 CALL pw_zero(work_v_xc(ispin))
386 IF (ASSOCIATED(work_v_xc_tau)) CALL pw_zero(work_v_xc_tau(ispin))
387 END DO
388
389 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, &
390 needs=kernel_env%xc_rho1_cflags, xc_deriv_method_id=kernel_env%deriv_method_id, &
391 xc_rho_smooth_id=kernel_env%rho_smooth_id, pw_pool=auxbas_pw_pool)
392
393 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, &
394 rho_set=kernel_env%xc_rho_set, &
395 rho1_set=kernel_env%xc_rho1_set, pw_pool=auxbas_pw_pool, &
396 xc_section=kernel_env%xc_section, gapw=.false., tddfpt_fac=kernel_env%beta)
397
398 IF (is_rks_triplets) THEN
399 DEALLOCATE (rho_ia_r2)
400 DEALLOCATE (rho_ia_g2)
401 IF (ASSOCIATED(tau_ia_r2)) DEALLOCATE (tau_ia_r2)
402 END IF
403
404 CALL timestop(handle)
405
406 END SUBROUTINE tddfpt_apply_xc_analytic
407
408! **************************************************************************************************
409!> \brief Update A_ia_munu by adding exchange-correlation term using finite difference methods.
410!> \param kernel_env kernel environment
411!> \param rho_ia_struct response density for the given trial vector
412!> \param is_rks_triplets indicates that the triplet excited states calculation using
413!> spin-unpolarised molecular orbitals has been requested
414!> \param nspins ...
415!> \param pw_env plain wave environment
416!> \param work_v_xc work real-space grid to store the gradient of the exchange-correlation
417!> potential with respect to the response density (modified on exit)
418!> \param work_v_xc_tau ...
419! **************************************************************************************************
420 SUBROUTINE tddfpt_apply_xc_fd(kernel_env, rho_ia_struct, is_rks_triplets, nspins, &
421 pw_env, work_v_xc, work_v_xc_tau)
422 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env
423 TYPE(qs_rho_type), POINTER :: rho_ia_struct
424 LOGICAL, INTENT(in) :: is_rks_triplets
425 INTEGER, INTENT(in) :: nspins
426 TYPE(pw_env_type), POINTER :: pw_env
427 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: work_v_xc, work_v_xc_tau
428
429 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_xc_fd'
430
431 INTEGER :: handle, ispin
432 LOGICAL :: lsd, singlet, triplet
433 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
434 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
435 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r
436 TYPE(xc_rho_set_type), POINTER :: rho_set
437
438 CALL timeset(routinen, handle)
439
440 CALL qs_rho_get(rho_ia_struct, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
441 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
442 DO ispin = 1, nspins
443 CALL pw_zero(work_v_xc(ispin))
444 END DO
445 rho_set => kernel_env%xc_rho_set
446
447 singlet = .false.
448 triplet = .false.
449 lsd = .false.
450 IF (nspins == 1 .AND. .NOT. is_rks_triplets) THEN
451 singlet = .true.
452 ELSE IF (nspins == 1 .AND. is_rks_triplets) THEN
453 triplet = .true.
454 ELSE IF (nspins == 2) THEN
455 lsd = .true.
456 ELSE
457 cpabort("illegal options")
458 END IF
459
460 IF (ASSOCIATED(tau1_r)) THEN
461 DO ispin = 1, nspins
462 CALL pw_zero(work_v_xc_tau(ispin))
463 END DO
464 END IF
465
466 CALL xc_calc_2nd_deriv_numerical(work_v_xc, work_v_xc_tau, rho_set, rho1_r, rho1_g, tau1_r, &
467 auxbas_pw_pool, kernel_env%xc_section, &
468 is_rks_triplets)
469
470 CALL timestop(handle)
471
472 END SUBROUTINE tddfpt_apply_xc_fd
473
474! **************************************************************************************************
475!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
476!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
477!> \param evects trial vectors
478!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
479!> molecular orbitals [component %mos_occ] are needed)
480!> \param do_admm perform auxiliary density matrix method calculations
481!> \param qs_env Quickstep environment
482!> \param work_rho_ia_ao_symm ...
483!> \param work_hmat_symm ...
484!> \param work_rho_ia_ao_asymm ...
485!> \param work_hmat_asymm ...
486!> \param wfm_rho_orb ...
487!> \par History
488!> * 05.2016 compute all exact-exchange terms in one go [Sergey Chulkov]
489!> * 03.2017 code related to ADMM correction is now moved to tddfpt_apply_admm_correction()
490!> in order to compute this correction within parallel groups [Sergey Chulkov]
491!> \note Based on the subroutine kpp1_calc_k_p_p1() which was originally created by
492!> Mohamed Fawzi on 10.2002.
493! **************************************************************************************************
494 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, &
495 work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, &
496 work_hmat_asymm, wfm_rho_orb)
497 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects
498 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
499 INTENT(in) :: gs_mos
500 LOGICAL, INTENT(in) :: do_admm
501 TYPE(qs_environment_type), POINTER :: qs_env
502 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_symm
503 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
504 TARGET :: work_hmat_symm
505 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao_asymm
506 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
507 TARGET :: work_hmat_asymm
508 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
509
510 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfx'
511
512 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
513 nspins, nvects
514 INTEGER, DIMENSION(maxspins) :: nactive
515 LOGICAL :: do_hfx
516 REAL(kind=dp) :: alpha
517 TYPE(admm_type), POINTER :: admm_env
518 TYPE(section_vals_type), POINTER :: hfx_section, input
519
520 CALL timeset(routinen, handle)
521
522 ! Check for hfx section
523 CALL get_qs_env(qs_env, input=input)
524 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
525 CALL section_vals_get(hfx_section, explicit=do_hfx)
526
527 IF (do_hfx) THEN
528 nspins = SIZE(evects, 1)
529 nvects = SIZE(evects, 2)
530
531 IF (nspins > 1) THEN
532 alpha = 1.0_dp
533 ELSE
534 alpha = 2.0_dp
535 END IF
536
537 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
538 DO ispin = 1, nspins
539 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
540 END DO
541
542 IF (do_admm) THEN
543 CALL get_qs_env(qs_env, admm_env=admm_env)
544 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
545 END IF
546
547 !Note: the symmetrized transition density matrix is P = 0.5*(C*evect^T + evect*C^T)
548 ! in the end, we only want evect*C^T for consistency with the MO formulation of TDDFT
549 ! therefore, we go in 2 steps: with the symmetric 0.5*(C*evect^T + evect*C^T) and
550 ! the antisymemtric 0.5*(C*evect^T - evect*C^T)
551
552 ! some stuff from qs_ks_build_kohn_sham_matrix
553 ! TO DO: add SIC support
554 DO ivect = 1, nvects
555 DO ispin = 1, nspins
556
557 !The symmetric density matrix
558 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
559 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
560 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, gs_mos(ispin)%mos_occ, &
561 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
562
563 CALL dbcsr_set(work_hmat_symm(ispin)%matrix, 0.0_dp)
564 IF (do_admm) THEN
565 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
566 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
567 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
568 0.0_dp, admm_env%work_aux_aux)
569 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
570 ELSE
571 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_symm(ispin)%matrix, keep_sparsity=.true.)
572 END IF
573 END DO
574
575 CALL tddft_hfx_matrix(work_hmat_symm, work_rho_ia_ao_symm, qs_env)
576
577 IF (do_admm) THEN
578 DO ispin = 1, nspins
579 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
580 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
581
582 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
583 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
584
585 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
586 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
587 END DO
588 ELSE
589 DO ispin = 1, nspins
590 CALL cp_dbcsr_sm_fm_multiply(work_hmat_symm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
591 aop_evects(ispin, ivect), ncol=nactive(ispin), &
592 alpha=alpha, beta=1.0_dp)
593 END DO
594 END IF
595
596 !The anti-symmetric density matrix
597 DO ispin = 1, nspins
598
599 !The symmetric density matrix
600 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
601 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
602 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), -0.5_dp, gs_mos(ispin)%mos_occ, &
603 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
604
605 CALL dbcsr_set(work_hmat_asymm(ispin)%matrix, 0.0_dp)
606 IF (do_admm) THEN
607 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
608 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
609 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
610 0.0_dp, admm_env%work_aux_aux)
611 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
612 ELSE
613 CALL copy_fm_to_dbcsr(wfm_rho_orb, work_rho_ia_ao_asymm(ispin)%matrix, keep_sparsity=.true.)
614 END IF
615 END DO
616
617 CALL tddft_hfx_matrix(work_hmat_asymm, work_rho_ia_ao_asymm, qs_env)
618
619 IF (do_admm) THEN
620 DO ispin = 1, nspins
621 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
622 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
623
624 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
625 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
626
627 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
628 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
629 END DO
630 ELSE
631 DO ispin = 1, nspins
632 CALL cp_dbcsr_sm_fm_multiply(work_hmat_asymm(ispin)%matrix, gs_mos(ispin)%mos_occ, &
633 aop_evects(ispin, ivect), ncol=nactive(ispin), &
634 alpha=alpha, beta=1.0_dp)
635 END DO
636 END IF
637 END DO
638 END IF
639
640 CALL timestop(handle)
641
642 END SUBROUTINE tddfpt_apply_hfx
643
644! **************************************************************************************************
645!> \brief Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
646!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
647!> \param evects trial vectors
648!> \param gs_mos molecular orbitals optimised for the ground state (only occupied
649!> molecular orbitals [component %mos_occ] are needed)
650!> \param qs_env Quickstep environment
651!> \param admm_env ...
652!> \param hfx_section ...
653!> \param x_data ...
654!> \param symmetry ...
655!> \param recalc_integrals ...
656!> \param work_rho_ia_ao ...
657!> \param work_hmat ...
658!> \param wfm_rho_orb ...
659! **************************************************************************************************
660 SUBROUTINE tddfpt_apply_hfxsr_kernel(Aop_evects, evects, gs_mos, qs_env, admm_env, &
661 hfx_section, x_data, symmetry, recalc_integrals, &
662 work_rho_ia_ao, work_hmat, wfm_rho_orb)
663 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: aop_evects, evects
664 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
665 INTENT(in) :: gs_mos
666 TYPE(qs_environment_type), POINTER :: qs_env
667 TYPE(admm_type), POINTER :: admm_env
668 TYPE(section_vals_type), POINTER :: hfx_section
669 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
670 INTEGER, INTENT(IN) :: symmetry
671 LOGICAL, INTENT(IN) :: recalc_integrals
672 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: work_rho_ia_ao
673 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
674 TARGET :: work_hmat
675 TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
676
677 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_apply_hfxsr_kernel'
678
679 INTEGER :: handle, ispin, ivect, nao, nao_aux, &
680 nspins, nvects
681 INTEGER, DIMENSION(maxspins) :: nactive
682 LOGICAL :: reint
683 REAL(kind=dp) :: alpha
684
685 CALL timeset(routinen, handle)
686
687 nspins = SIZE(evects, 1)
688 nvects = SIZE(evects, 2)
689
690 alpha = 2.0_dp
691 IF (nspins > 1) alpha = 1.0_dp
692
693 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
694 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux)
695 DO ispin = 1, nspins
696 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive(ispin))
697 END DO
698
699 reint = recalc_integrals
700
701 DO ivect = 1, nvects
702 DO ispin = 1, nspins
703 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, evects(ispin, ivect), &
704 gs_mos(ispin)%mos_occ, 0.0_dp, wfm_rho_orb)
705 CALL parallel_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp*symmetry, gs_mos(ispin)%mos_occ, &
706 evects(ispin, ivect), 1.0_dp, wfm_rho_orb)
707 CALL dbcsr_set(work_hmat(ispin)%matrix, 0.0_dp)
708 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, admm_env%A, &
709 wfm_rho_orb, 0.0_dp, admm_env%work_aux_orb)
710 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, admm_env%work_aux_orb, admm_env%A, &
711 0.0_dp, admm_env%work_aux_aux)
712 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, work_rho_ia_ao(ispin)%matrix, keep_sparsity=.true.)
713 END DO
714
715 CALL tddft_hfx_matrix(work_hmat, work_rho_ia_ao, qs_env, .false., reint, hfx_section, x_data)
716 reint = .false.
717
718 DO ispin = 1, nspins
719 CALL cp_dbcsr_sm_fm_multiply(work_hmat(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
720 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
721 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
722 admm_env%work_aux_orb, 0.0_dp, wfm_rho_orb)
723 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nao, alpha, wfm_rho_orb, &
724 gs_mos(ispin)%mos_occ, 1.0_dp, aop_evects(ispin, ivect))
725 END DO
726 END DO
727
728 CALL timestop(handle)
729
730 END SUBROUTINE tddfpt_apply_hfxsr_kernel
731
732! **************************************************************************************************
733!> \brief ...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients --
734!> transition charges with the exchange-type integrals using the sTDA approximation
735!> \param qs_env ...
736!> \param sub_env ...
737!> \param rcut ...
738!> \param hfx_scale ...
739!> \param work ...
740!> \param X ...
741!> \param res ... vector AX with A being the sTDA matrix and X the Davidson trial vector of the
742!> eigenvalue problem A*X = omega*X
743! **************************************************************************************************
744 SUBROUTINE tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, X, res)
745
746 TYPE(qs_environment_type), POINTER :: qs_env
747 TYPE(tddfpt_subgroup_env_type) :: sub_env
748 REAL(kind=dp), INTENT(IN) :: rcut, hfx_scale
749 TYPE(tddfpt_work_matrices) :: work
750 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: x, res
751
752 CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt_apply_hfxlr_kernel'
753
754 INTEGER :: blk, handle, iatom, ispin, jatom, natom, &
755 nsgf, nspins
756 INTEGER, DIMENSION(2) :: nactive
757 REAL(kind=dp) :: dr, eps_filter, fcut, gabr
758 REAL(kind=dp), DIMENSION(3) :: rij
759 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
760 TYPE(cell_type), POINTER :: cell
761 TYPE(cp_fm_struct_type), POINTER :: fmstruct
762 TYPE(cp_fm_type) :: cvec
763 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
764 TYPE(cp_fm_type), POINTER :: ct
765 TYPE(dbcsr_iterator_type) :: iter
766 TYPE(dbcsr_type) :: pdens
767 TYPE(dbcsr_type), POINTER :: tempmat
768 TYPE(mp_para_env_type), POINTER :: para_env
769 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
770
771 CALL timeset(routinen, handle)
772
773 ! parameters
774 eps_filter = 1.e-08_dp
775
776 nspins = SIZE(x)
777 DO ispin = 1, nspins
778 CALL cp_fm_get_info(x(ispin), ncol_global=nactive(ispin))
779 END DO
780
781 para_env => sub_env%para_env
782
783 CALL get_qs_env(qs_env, natom=natom, cell=cell, particle_set=particle_set)
784
785 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
786 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
787 ALLOCATE (xtransformed(nspins))
788 DO ispin = 1, nspins
789 NULLIFY (fmstruct)
790 ct => work%ctransformed(ispin)
791 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
792 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
793 END DO
794 CALL get_lowdin_x(work%shalf, x, xtransformed)
795
796 DO ispin = 1, nspins
797 ct => work%ctransformed(ispin)
798 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
799 CALL cp_fm_create(cvec, fmstruct)
800 !
801 tempmat => work%shalf
802 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
803 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
804 ct => work%ctransformed(ispin)
805 CALL dbcsr_set(pdens, 0.0_dp)
806 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
807 1.0_dp, keep_sparsity=.false.)
808 CALL dbcsr_filter(pdens, eps_filter)
809 ! Apply PP*gab -> PP; gab = gamma_coulomb
810 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
811 CALL dbcsr_iterator_start(iter, pdens)
812 DO WHILE (dbcsr_iterator_blocks_left(iter))
813 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock, blk)
814 rij = particle_set(iatom)%r - particle_set(jatom)%r
815 rij = pbc(rij, cell)
816 dr = sqrt(sum(rij(:)**2))
817 gabr = 1._dp/rcut
818 IF (dr < 1.e-6) THEN
819 gabr = 2._dp*gabr/sqrt(3.1415926_dp)
820 ELSE
821 gabr = erf(gabr*dr)/dr
822 fcut = exp(dr - 4._dp*rcut)
823 fcut = fcut/(fcut + 1._dp)
824 END IF
825 pblock = hfx_scale*gabr*pblock
826 END DO
827 CALL dbcsr_iterator_stop(iter)
828 ! CV(mu,i) = P(nu,mu)*CT(mu,i)
829 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, nactive(ispin), 1.0_dp, 0.0_dp)
830 ! rho(nu,i) = rho(nu,i) + ShalfP(nu,mu)*CV(mu,i)
831 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, res(ispin), nactive(ispin), &
832 -1.0_dp, 1.0_dp)
833 !
834 CALL dbcsr_release(pdens)
835 !
836 CALL cp_fm_release(cvec)
837 END DO
838
839 CALL cp_fm_release(xtransformed)
840
841 CALL timestop(handle)
842
843 END SUBROUTINE tddfpt_apply_hfxlr_kernel
844
845! **************************************************************************************************
846
847END MODULE qs_tddfpt2_operators
cell_types::pbc
Definition cell_types.F:92
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_multiply
Definition pw_methods.F:183
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_dbcsr_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:744
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:887
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:118
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:1882
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
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:167
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition hartree_local_methods.F:212
hartree_local_types
Definition hartree_local_types.F:8
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2477
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
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:697
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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)
...
Definition qs_rho0_ggrid.F:316
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:497
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:745
qs_tddfpt2_operators::tddfpt_apply_energy_diff
subroutine, public tddfpt_apply_energy_diff(aop_evects, evects, s_evects, gs_mos, matrix_ks)
Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,...
Definition qs_tddfpt2_operators.F:102
qs_tddfpt2_operators::tddfpt_apply_xc
subroutine, public tddfpt_apply_xc(a_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v_xc, work_v_xc_tau)
Driver routine for applying fxc (analyic vs. finite difference for testing.
Definition qs_tddfpt2_operators.F:248
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:663
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:284
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)
Update v_rspace by adding coulomb term.
Definition qs_tddfpt2_operators.F:172
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
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_update
subroutine, public xc_rho_set_update(rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool)
updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the c...
Definition xc_rho_set_types.F:691
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_calc_2nd_deriv_analytical
subroutine, public xc_calc_2nd_deriv_analytical(v_xc, v_xc_tau, deriv_set, rho_set, rho1_set, pw_pool, xc_section, gapw, vxg, tddfpt_fac, compute_virial, virial_xc)
Calculates the second derivative of E_xc at rho in the direction rho1 (if you see the second derivati...
Definition xc.F:2635
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:1655
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_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:116
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
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_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:215
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:46
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110
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