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qs_tddfpt2_eigensolver.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_eigensolver
9 USE cp_blacs_env, ONLY: cp_blacs_env_type
10 USE cp_control_types, ONLY: tddfpt2_control_type
11 USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
12 dbcsr_p_type,&
13 dbcsr_type
14 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
15 USE cp_fm_basic_linalg, ONLY: cp_fm_contracted_trace,&
16 cp_fm_scale,&
17 cp_fm_scale_and_add,&
18 cp_fm_trace
19 USE cp_fm_diag, ONLY: choose_eigv_solver
20 USE cp_fm_pool_types, ONLY: fm_pool_create_fm,&
21 fm_pool_give_back_fm
22 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
23 cp_fm_struct_release,&
24 cp_fm_struct_type
25 USE cp_fm_types, ONLY: &
26 cp_fm_copy_general, cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_maxabsval, &
27 cp_fm_release, cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type
28 USE cp_log_handling, ONLY: cp_logger_type
29 USE cp_output_handling, ONLY: cp_iterate
30 USE input_constants, ONLY: no_sf_tddfpt,&
31 tddfpt_kernel_full,&
32 tddfpt_kernel_none,&
33 tddfpt_kernel_stda
34 USE input_section_types, ONLY: section_vals_type
35 USE kinds, ONLY: dp,&
36 int_8
37 USE machine, ONLY: m_flush,&
38 m_walltime
39 USE memory_utilities, ONLY: reallocate
40 USE message_passing, ONLY: mp_para_env_type
41 USE parallel_gemm_api, ONLY: parallel_gemm
42 USE physcon, ONLY: evolt
43 USE qs_environment_types, ONLY: get_qs_env,&
44 qs_environment_type
45 USE qs_kernel_types, ONLY: full_kernel_env_type,&
46 kernel_env_type
47 USE qs_scf_methods, ONLY: eigensolver
48 USE qs_tddfpt2_bse_utils, ONLY: tddfpt_apply_bse,&
49 zeroth_order_gw
50 USE qs_tddfpt2_fhxc, ONLY: fhxc_kernel,&
51 stda_kernel
52 USE qs_tddfpt2_operators, ONLY: tddfpt_apply_energy_diff,&
53 tddfpt_apply_hfx,&
54 tddfpt_apply_hfxlr_kernel,&
55 tddfpt_apply_hfxsr_kernel
56 USE qs_tddfpt2_restart, ONLY: tddfpt_write_restart
57 USE qs_tddfpt2_smearing_methods, ONLY: add_smearing_aterm,&
58 compute_fermib,&
59 orthogonalize_smeared_occupation
60 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
61 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
62 tddfpt_work_matrices
63 USE qs_tddfpt2_utils, ONLY: tddfpt_total_number_of_states
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67
68 PRIVATE
69
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_eigensolver'
71
72 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
73 ! number of first derivative components (3: d/dx, d/dy, d/dz)
74 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
75 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
76
77 PUBLIC :: tddfpt_davidson_solver, tddfpt_orthogonalize_psi1_psi0, &
78 tddfpt_orthonormalize_psi1_psi1
79
80! **************************************************************************************************
81
82CONTAINS
83
84! **************************************************************************************************
85!> \brief Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals.
86!> \param evects trial vectors distributed across all processors (modified on exit)
87!> \param S_C0_C0T matrix product S * C_0 * C_0^T, where C_0 is the ground state
88!> wave function for each spin expressed in atomic basis set,
89!> and S is the corresponding overlap matrix
90!> \param qs_env ...
91!> \param gs_mos ...
92!> \param evals ...
93!> \param tddfpt_control ...
94!> \param S_C0 ...
95!> \par History
96!> * 05.2016 created [Sergey Chulkov]
97!> * 05.2019 use a temporary work matrix [JHU]
98!> \note Based on the subroutine p_preortho() which was created by Thomas Chassaing on 09.2002.
99!> Should be useless when ground state MOs are computed with extremely high accuracy,
100!> as all virtual orbitals are already orthogonal to the occupied ones by design.
101!> However, when the norm of residual vectors is relatively small (e.g. less then SCF_EPS),
102!> new Krylov's vectors seem to be random and should be orthogonalised even with respect to
103!> the occupied MOs.
104! **************************************************************************************************
105 SUBROUTINE tddfpt_orthogonalize_psi1_psi0(evects, S_C0_C0T, qs_env, gs_mos, evals, &
106 tddfpt_control, S_C0)
107 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
108 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: s_c0_c0t
109 TYPE(qs_environment_type), POINTER :: qs_env
110 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
111 INTENT(in) :: gs_mos
112 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
113 TYPE(tddfpt2_control_type), INTENT(in), POINTER :: tddfpt_control
114 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: s_c0
115
116 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_orthogonalize_psi1_psi0'
117
118 INTEGER :: handle, ispin, ivect, nactive, nao, &
119 nspins, nvects, spin
120 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
121 TYPE(cp_fm_type) :: evortho
122 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos
123 TYPE(mp_para_env_type), POINTER :: para_env
124
125 CALL timeset(routinen, handle)
126
127 nspins = SIZE(evects, 1)
128 nvects = SIZE(evects, 2)
129
130 IF (nvects > 0) THEN
131 IF (.NOT. tddfpt_control%do_smearing) THEN
132 DO ispin = 1, nspins
133 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
134 spin = ispin
135 ELSE
136 spin = 2
137 END IF
138 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
139 nrow_global=nao, ncol_global=nactive)
140 CALL cp_fm_create(evortho, matrix_struct)
141 DO ivect = 1, nvects
142 ! evortho: C0 * C0^T * S * C1 == (S * C0 * C0^T)^T * C1
143 CALL parallel_gemm('T', 'N', nao, nactive, nao, 1.0_dp, s_c0_c0t(spin), &
144 evects(ispin, ivect), 0.0_dp, evortho)
145 CALL cp_fm_scale_and_add(1.0_dp, evects(ispin, ivect), -1.0_dp, evortho)
146 END DO
147 CALL cp_fm_release(evortho)
148 END DO
149 ELSE
150 NULLIFY (para_env)
151 CALL get_qs_env(qs_env, para_env=para_env)
152 NULLIFY (mos)
153 ALLOCATE (mos(nspins))
154 DO ispin = 1, nspins
155 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
156 nrow_global=nao, ncol_global=nactive)
157 CALL cp_fm_create(mos(ispin), matrix_struct)
158 CALL cp_fm_copy_general(gs_mos(ispin)%mos_occ, mos(ispin), para_env)
159 END DO
160 DO ivect = 1, nvects
161 CALL compute_fermib(qs_env, gs_mos, evals(ivect))
162 CALL orthogonalize_smeared_occupation(evects(:, ivect), qs_env, mos, s_c0)
163 END DO
164 DO ispin = 1, nspins
165 CALL cp_fm_release(mos(ispin))
166 END DO
167 DEALLOCATE (mos)
168 END IF
169 END IF
170
171 CALL timestop(handle)
172
173 END SUBROUTINE tddfpt_orthogonalize_psi1_psi0
174
175! **************************************************************************************************
176!> \brief Check that orthogonalised TDDFPT trial vectors remain orthogonal to
177!> occupied molecular orbitals.
178!> \param evects trial vectors
179!> \param S_C0 matrix product S * C_0, where C_0 is the ground state wave function
180!> for each spin in atomic basis set, and S is the corresponding overlap matrix
181!> \param max_norm the largest possible overlap between the ground state and
182!> excited state wave functions
183!> \param spinflip ...
184!> \return true if trial vectors are non-orthogonal to occupied molecular orbitals
185!> \par History
186!> * 07.2016 created [Sergey Chulkov]
187!> * 05.2019 use temporary work matrices [JHU]
188! **************************************************************************************************
189 FUNCTION tddfpt_is_nonorthogonal_psi1_psi0(evects, S_C0, max_norm, spinflip) &
190 result(is_nonortho)
191 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
192 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: s_c0
193 REAL(kind=dp), INTENT(in) :: max_norm
194 INTEGER, INTENT(in) :: spinflip
195 LOGICAL :: is_nonortho
196
197 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_is_nonorthogonal_psi1_psi0'
198
199 INTEGER :: handle, ispin, ivect, nactive, nao, &
200 nocc, nspins, nvects, spin
201 REAL(kind=dp) :: maxabs_val
202 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, matrix_struct_tmp
203 TYPE(cp_fm_type) :: aortho
204
205 CALL timeset(routinen, handle)
206
207 nspins = SIZE(evects, 1)
208 nvects = SIZE(evects, 2)
209
210 is_nonortho = .false.
211
212 loop: DO ispin = 1, nspins
213
214 IF (spinflip == no_sf_tddfpt) THEN
215 spin = ispin
216 ELSE
217 spin = 2
218 END IF
219
220 CALL cp_fm_get_info(matrix=s_c0(spin), ncol_global=nocc)
221 CALL cp_fm_get_info(matrix=evects(ispin, 1), matrix_struct=matrix_struct, &
222 nrow_global=nao, ncol_global=nactive)
223 CALL cp_fm_struct_create(matrix_struct_tmp, nrow_global=nocc, &
224 ncol_global=nactive, template_fmstruct=matrix_struct)
225 CALL cp_fm_create(aortho, matrix_struct_tmp)
226 CALL cp_fm_struct_release(matrix_struct_tmp)
227 DO ivect = 1, nvects
228 ! aortho = S_C0^T * S * C_1
229 CALL parallel_gemm('T', 'N', nocc, nactive, nao, 1.0_dp, s_c0(spin), &
230 evects(ispin, ivect), 0.0_dp, aortho)
231 CALL cp_fm_maxabsval(aortho, maxabs_val)
232 is_nonortho = maxabs_val > max_norm
233 IF (is_nonortho) THEN
234 CALL cp_fm_release(aortho)
235 EXIT loop
236 END IF
237 END DO
238 CALL cp_fm_release(aortho)
239 END DO loop
240
241 CALL timestop(handle)
242
243 END FUNCTION tddfpt_is_nonorthogonal_psi1_psi0
244
245! **************************************************************************************************
246!> \brief Make new TDDFPT trial vectors orthonormal to all previous trial vectors.
247!> \param evects trial vectors (modified on exit)
248!> \param nvects_new number of new trial vectors to orthogonalise
249!> \param S_evects set of matrices to store matrix product S * evects (modified on exit)
250!> \param matrix_s overlap matrix
251!> \par History
252!> * 05.2016 created [Sergey Chulkov]
253!> * 02.2017 caching the matrix product S * evects [Sergey Chulkov]
254!> \note \parblock
255!> Based on the subroutines reorthogonalize() and normalize() which were originally created
256!> by Thomas Chassaing on 03.2003.
257!>
258!> In order to orthogonalise a trial vector C3 = evects(:,3) with respect to previously
259!> orthogonalised vectors C1 = evects(:,1) and C2 = evects(:,2) we need to compute the
260!> quantity C3'' using the following formulae:
261!> C3' = C3 - Tr(C3^T * S * C1) * C1,
262!> C3'' = C3' - Tr(C3'^T * S * C2) * C2,
263!> which can be expanded as:
264!> C3'' = C3 - Tr(C3^T * S * C1) * C1 - Tr(C3^T * S * C2) * C2 +
265!> Tr(C3^T * S * C1) * Tr(C2^T * S * C1) * C2 .
266!> In case of unlimited float-point precision, the last term in above expression is exactly 0,
267!> due to orthogonality condition between C1 and C2. In this case the expression could be
268!> simplified as (taking into account the identity: Tr(A * S * B) = Tr(B * S * A)):
269!> C3'' = C3 - Tr(C1^T * S * C3) * C1 - Tr(C2^T * S * C3) * C2 ,
270!> which means we do not need the variable S_evects to keep the matrix products S * Ci .
271!>
272!> In reality, however, we deal with limited float-point precision arithmetic meaning that
273!> the trace Tr(C2^T * S * C1) is close to 0 but does not equal to 0 exactly. The term
274!> Tr(C3^T * S * C1) * Tr(C2^T * S * C1) * C2
275!> can not be ignored anymore. Ignorance of this term will lead to numerical instability
276!> when the trace Tr(C3^T * S * C1) is large enough.
277!> \endparblock
278! **************************************************************************************************
279 SUBROUTINE tddfpt_orthonormalize_psi1_psi1(evects, nvects_new, S_evects, matrix_s)
280 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
281 INTEGER, INTENT(in) :: nvects_new
282 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: s_evects
283 TYPE(dbcsr_type), POINTER :: matrix_s
284
285 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_orthonormalize_psi1_psi1'
286
287 INTEGER :: handle, ispin, ivect, jvect, nspins, &
288 nvects_old, nvects_total
289 INTEGER, DIMENSION(maxspins) :: nactive
290 REAL(kind=dp) :: norm
291 REAL(kind=dp), DIMENSION(maxspins) :: weights
292
293 CALL timeset(routinen, handle)
294
295 nspins = SIZE(evects, 1)
296 nvects_total = SIZE(evects, 2)
297 nvects_old = nvects_total - nvects_new
298
299 IF (debug_this_module) THEN
300 cpassert(SIZE(s_evects, 1) == nspins)
301 cpassert(SIZE(s_evects, 2) == nvects_total)
302 cpassert(nvects_old >= 0)
303 END IF
304
305 DO ispin = 1, nspins
306 CALL cp_fm_get_info(matrix=evects(ispin, 1), ncol_global=nactive(ispin))
307 END DO
308
309 DO jvect = nvects_old + 1, nvects_total
310 ! Orthogonalization <psi1_i | psi1_j>
311 DO ivect = 1, jvect - 1
312 CALL cp_fm_trace(evects(:, jvect), s_evects(:, ivect), weights(1:nspins), accurate=.false.)
313 norm = sum(weights(1:nspins))
314
315 DO ispin = 1, nspins
316 CALL cp_fm_scale_and_add(1.0_dp, evects(ispin, jvect), -norm, evects(ispin, ivect))
317 END DO
318 END DO
319
320 ! Normalization <psi1_j | psi1_j> = 1
321 DO ispin = 1, nspins
322 CALL cp_dbcsr_sm_fm_multiply(matrix_s, evects(ispin, jvect), s_evects(ispin, jvect), &
323 ncol=nactive(ispin), alpha=1.0_dp, beta=0.0_dp)
324 END DO
325
326 CALL cp_fm_trace(evects(:, jvect), s_evects(:, jvect), weights(1:nspins), accurate=.false.)
327
328 norm = sum(weights(1:nspins))
329 norm = 1.0_dp/sqrt(norm)
330
331 DO ispin = 1, nspins
332 CALL cp_fm_scale(norm, evects(ispin, jvect))
333 CALL cp_fm_scale(norm, s_evects(ispin, jvect))
334 END DO
335 END DO
336
337 CALL timestop(handle)
338
339 END SUBROUTINE tddfpt_orthonormalize_psi1_psi1
340
341! **************************************************************************************************
342!> \brief Compute action matrix-vector products.
343!> \param Aop_evects action of TDDFPT operator on trial vectors (modified on exit)
344!> \param evects TDDFPT trial vectors
345!> \param S_evects cached matrix product S * evects where S is the overlap matrix
346!> in primary basis set
347!> \param gs_mos molecular orbitals optimised for the ground state
348!> \param tddfpt_control control section for tddfpt
349!> \param matrix_ks Kohn-Sham matrix
350!> \param qs_env Quickstep environment
351!> \param kernel_env kernel environment
352!> \param sub_env parallel (sub)group environment
353!> \param work_matrices collection of work matrices (modified on exit)
354!> \param matrix_s ...
355!> \par History
356!> * 06.2016 created [Sergey Chulkov]
357!> * 03.2017 refactored [Sergey Chulkov]
358! **************************************************************************************************
359 SUBROUTINE tddfpt_compute_aop_evects(Aop_evects, evects, S_evects, gs_mos, tddfpt_control, &
360 matrix_ks, qs_env, kernel_env, &
361 sub_env, work_matrices, matrix_s)
362 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(INOUT) :: aop_evects
363 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: evects, s_evects
364 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
365 INTENT(in) :: gs_mos
366 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
367 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(in) :: matrix_ks
368 TYPE(qs_environment_type), POINTER :: qs_env
369 TYPE(kernel_env_type), INTENT(in) :: kernel_env
370 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
371 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
372 TYPE(dbcsr_type), POINTER :: matrix_s
373
374 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_compute_Aop_evects'
375
376 INTEGER :: handle, ispin, ivect, nspins, nvects
377 INTEGER, DIMENSION(maxspins) :: nmo_occ
378 LOGICAL :: do_admm, do_bse, do_hfx, &
379 do_lri_response, is_rks_triplets, &
380 re_int
381 REAL(kind=dp) :: rcut, scale
382 TYPE(cp_fm_type) :: fm_dummy
383 TYPE(full_kernel_env_type), POINTER :: kernel_env_admm_aux
384 TYPE(mp_para_env_type), POINTER :: para_env
385
386 CALL timeset(routinen, handle)
387
388 nspins = SIZE(gs_mos, 1)
389 nvects = SIZE(evects, 2)
390 do_hfx = tddfpt_control%do_hfx
391 do_admm = tddfpt_control%do_admm
392 IF (do_admm) THEN
393 kernel_env_admm_aux => kernel_env%admm_kernel
394 ELSE
395 NULLIFY (kernel_env_admm_aux)
396 END IF
397 is_rks_triplets = tddfpt_control%rks_triplets
398 do_lri_response = tddfpt_control%do_lrigpw
399 do_bse = tddfpt_control%do_bse
400 IF (do_bse) do_hfx = .false.
401
402 IF (debug_this_module) THEN
403 cpassert(nspins > 0)
404 cpassert(SIZE(aop_evects, 1) == SIZE(evects, 1))
405 cpassert(SIZE(s_evects, 1) == SIZE(evects, 1))
406 cpassert(SIZE(aop_evects, 2) == nvects)
407 cpassert(SIZE(s_evects, 2) == nvects)
408 cpassert(SIZE(gs_mos) == nspins)
409 END IF
410
411 DO ispin = 1, nspins
412 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
413 END DO
414
415 IF (nvects > 0) THEN
416 CALL cp_fm_get_info(evects(1, 1), para_env=para_env)
417 IF (ALLOCATED(work_matrices%evects_sub)) THEN
418 DO ivect = 1, nvects
419 DO ispin = 1, SIZE(evects, 1)
420 associate(evect => evects(ispin, ivect), work_matrix => work_matrices%evects_sub(ispin, ivect))
421 IF (ASSOCIATED(evect%matrix_struct)) THEN
422 IF (ASSOCIATED(work_matrix%matrix_struct)) THEN
423 CALL cp_fm_copy_general(evect, work_matrix, para_env)
424 ELSE
425 CALL cp_fm_copy_general(evect, fm_dummy, para_env)
426 END IF
427 ELSE IF (ASSOCIATED(work_matrix%matrix_struct)) THEN
428 CALL cp_fm_copy_general(fm_dummy, work_matrix, para_env)
429 ELSE
430 CALL cp_fm_copy_general(fm_dummy, fm_dummy, para_env)
431 END IF
432 END associate
433 END DO
434 END DO
435 END IF
436
437 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
438 ! full TDDFPT kernel
439 CALL fhxc_kernel(aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, &
440 kernel_env%full_kernel, kernel_env_admm_aux, sub_env, work_matrices, &
441 tddfpt_control%admm_symm, tddfpt_control%admm_xc_correction, &
442 do_lri_response, tddfpt_mgrid=tddfpt_control%mgrid_is_explicit)
443 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
444 ! sTDA kernel
445 CALL stda_kernel(aop_evects, evects, is_rks_triplets, qs_env, tddfpt_control%stda_control, &
446 kernel_env%stda_kernel, sub_env, work_matrices)
447 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
448 ! No kernel
449 DO ivect = 1, nvects
450 DO ispin = 1, SIZE(evects, 1)
451 CALL cp_fm_set_all(aop_evects(ispin, ivect), 0.0_dp)
452 END DO
453 END DO
454 ELSE
455 cpabort("Kernel type not implemented")
456 END IF
457
458 IF (ALLOCATED(work_matrices%evects_sub)) THEN
459 DO ivect = 1, nvects
460 DO ispin = 1, SIZE(evects, 1)
461 associate(aop_evect => aop_evects(ispin, ivect), &
462 work_matrix => work_matrices%Aop_evects_sub(ispin, ivect))
463 IF (ASSOCIATED(aop_evect%matrix_struct)) THEN
464 IF (ASSOCIATED(work_matrix%matrix_struct)) THEN
465 CALL cp_fm_copy_general(work_matrix, aop_evect, para_env)
466 ELSE
467 CALL cp_fm_copy_general(fm_dummy, aop_evect, para_env)
468 END IF
469 ELSE IF (ASSOCIATED(work_matrix%matrix_struct)) THEN
470 CALL cp_fm_copy_general(work_matrix, fm_dummy, para_env)
471 ELSE
472 CALL cp_fm_copy_general(fm_dummy, fm_dummy, para_env)
473 END IF
474 END associate
475 END DO
476 END DO
477 END IF
478
479 ! orbital energy difference term
480 IF (.NOT. do_bse) THEN
481 CALL tddfpt_apply_energy_diff(aop_evects=aop_evects, evects=evects, s_evects=s_evects, &
482 gs_mos=gs_mos, matrix_ks=matrix_ks, tddfpt_control=tddfpt_control)
483 ELSE
484 CALL zeroth_order_gw(qs_env=qs_env, aop_evects=aop_evects, evects=evects, s_evects=s_evects, &
485 gs_mos=gs_mos, matrix_s=matrix_s, matrix_ks=matrix_ks)
486 END IF
487
488 ! if smeared occupation, then add aCCSX here
489 IF (tddfpt_control%do_smearing) THEN
490 DO ivect = 1, nvects
491 DO ispin = 1, nspins
492 CALL add_smearing_aterm(qs_env, aop_evects(ispin, ivect), evects(ispin, ivect), &
493 s_evects(ispin, ivect), gs_mos(ispin)%mos_occ, &
494 tddfpt_control%smeared_occup(ispin)%fermia, matrix_s)
495 END DO
496 END DO
497 END IF
498
499 IF (do_hfx) THEN
500 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
501 ! full TDDFPT kernel
502 CALL tddfpt_apply_hfx(aop_evects=aop_evects, evects=evects, gs_mos=gs_mos, do_admm=do_admm, &
503 qs_env=qs_env, wfm_rho_orb=work_matrices%hfx_fm_ao_ao, &
504 work_hmat_symm=work_matrices%hfx_hmat_symm, &
505 work_hmat_asymm=work_matrices%hfx_hmat_asymm, &
506 work_rho_ia_ao_symm=work_matrices%hfx_rho_ao_symm, &
507 work_rho_ia_ao_asymm=work_matrices%hfx_rho_ao_asymm)
508 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
509 ! sTDA kernel
510 ! special treatment of HFX term
511 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
512 ! No kernel
513 ! drop kernel contribution of HFX term
514 ELSE
515 cpabort("Kernel type not implemented")
516 END IF
517 END IF
518 ! short/long range HFX
519 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
520 IF (tddfpt_control%do_hfxsr) THEN
521 re_int = tddfpt_control%hfxsr_re_int
522 ! symmetric dmat
523 CALL tddfpt_apply_hfxsr_kernel(aop_evects, evects, gs_mos, qs_env, &
524 kernel_env%full_kernel%admm_env, &
525 kernel_env%full_kernel%hfxsr_section, &
526 kernel_env%full_kernel%x_data, 1, re_int, &
527 work_rho_ia_ao=work_matrices%hfxsr_rho_ao_symm, &
528 work_hmat=work_matrices%hfxsr_hmat_symm, &
529 wfm_rho_orb=work_matrices%hfxsr_fm_ao_ao)
530 ! antisymmetric dmat
531 CALL tddfpt_apply_hfxsr_kernel(aop_evects, evects, gs_mos, qs_env, &
532 kernel_env%full_kernel%admm_env, &
533 kernel_env%full_kernel%hfxsr_section, &
534 kernel_env%full_kernel%x_data, -1, .false., &
535 work_rho_ia_ao=work_matrices%hfxsr_rho_ao_asymm, &
536 work_hmat=work_matrices%hfxsr_hmat_asymm, &
537 wfm_rho_orb=work_matrices%hfxsr_fm_ao_ao)
538 tddfpt_control%hfxsr_re_int = .false.
539 END IF
540 IF (tddfpt_control%do_hfxlr) THEN
541 rcut = tddfpt_control%hfxlr_rcut
542 scale = tddfpt_control%hfxlr_scale
543 DO ivect = 1, nvects
544 IF (ALLOCATED(work_matrices%evects_sub)) THEN
545 IF (ASSOCIATED(work_matrices%evects_sub(1, ivect)%matrix_struct)) THEN
546 CALL tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, scale, work_matrices, &
547 work_matrices%evects_sub(:, ivect), &
548 work_matrices%Aop_evects_sub(:, ivect))
549 ELSE
550 ! skip trial vectors which are assigned to different parallel groups
551 cycle
552 END IF
553 ELSE
554 CALL tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, scale, work_matrices, &
555 evects(:, ivect), aop_evects(:, ivect))
556 END IF
557 END DO
558 END IF
559 END IF
560 IF (do_bse) THEN
561 ! add dynamical screening
562 CALL tddfpt_apply_bse(aop_evects=aop_evects, evects=evects, gs_mos=gs_mos, qs_env=qs_env)
563 END IF
564
565 END IF
566
567 CALL timestop(handle)
568
569 END SUBROUTINE tddfpt_compute_aop_evects
570
571! **************************************************************************************************
572!> \brief Solve eigenproblem for the reduced action matrix and find new Ritz eigenvectors and
573!> eigenvalues.
574!> \param ritz_vects Ritz eigenvectors (initialised on exit)
575!> \param Aop_ritz approximate action of TDDFPT operator on Ritz vectors (initialised on exit)
576!> \param evals Ritz eigenvalues (initialised on exit)
577!> \param krylov_vects Krylov's vectors
578!> \param Aop_krylov action of TDDFPT operator on Krylov's vectors
579!> \param Atilde TDDFPT matrix projected into the Krylov's vectors subspace
580!> \param nkvo ...
581!> \param nkvn ...
582!> \par History
583!> * 06.2016 created [Sergey Chulkov]
584!> * 03.2017 altered prototype, OpenMP parallelisation [Sergey Chulkov]
585! **************************************************************************************************
586 SUBROUTINE tddfpt_compute_ritz_vects(ritz_vects, Aop_ritz, evals, krylov_vects, Aop_krylov, &
587 Atilde, nkvo, nkvn)
588 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: ritz_vects, aop_ritz
589 REAL(kind=dp), DIMENSION(:), INTENT(out) :: evals
590 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: krylov_vects, aop_krylov
591 REAL(kind=dp), DIMENSION(:, :), POINTER :: atilde
592 INTEGER, INTENT(IN) :: nkvo, nkvn
593
594 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_compute_ritz_vects'
595
596 INTEGER :: handle, ikv, irv, ispin, nkvs, nrvs, &
597 nspins
598 REAL(kind=dp) :: act
599 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: at12, at21, at22, evects_atilde
600 TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
601 TYPE(cp_fm_struct_type), POINTER :: fm_struct
602 TYPE(cp_fm_type) :: atilde_fm, evects_atilde_fm
603
604 CALL timeset(routinen, handle)
605
606 nspins = SIZE(krylov_vects, 1)
607 nkvs = SIZE(krylov_vects, 2)
608 nrvs = SIZE(ritz_vects, 2)
609 cpassert(nkvs == nkvo + nkvn)
610
611 CALL cp_fm_get_info(krylov_vects(1, 1), context=blacs_env_global)
612
613 CALL cp_fm_struct_create(fm_struct, nrow_global=nkvs, ncol_global=nkvs, context=blacs_env_global)
614 CALL cp_fm_create(atilde_fm, fm_struct)
615 CALL cp_fm_create(evects_atilde_fm, fm_struct)
616 CALL cp_fm_struct_release(fm_struct)
617
618 ! *** compute upper-diagonal reduced action matrix ***
619 CALL reallocate(atilde, 1, nkvs, 1, nkvs)
620 ! TO DO: the subroutine 'cp_fm_contracted_trace' will compute all elements of
621 ! the matrix 'Atilde', however only upper-triangular elements are actually needed
622 !
623 IF (nkvo == 0) THEN
624 CALL cp_fm_contracted_trace(aop_krylov(:, 1:nkvs), krylov_vects(:, 1:nkvs), &
625 atilde(1:nkvs, 1:nkvs), accurate=.false.)
626 ELSE
627 ALLOCATE (at12(nkvn, nkvo), at21(nkvo, nkvn), at22(nkvn, nkvn))
628 CALL cp_fm_contracted_trace(aop_krylov(:, nkvo + 1:nkvs), krylov_vects(:, 1:nkvo), &
629 at12, accurate=.false.)
630 atilde(nkvo + 1:nkvs, 1:nkvo) = at12(1:nkvn, 1:nkvo)
631 CALL cp_fm_contracted_trace(aop_krylov(:, 1:nkvo), krylov_vects(:, nkvo + 1:nkvs), &
632 at21, accurate=.false.)
633 atilde(1:nkvo, nkvo + 1:nkvs) = at21(1:nkvo, 1:nkvn)
634 CALL cp_fm_contracted_trace(aop_krylov(:, nkvo + 1:nkvs), krylov_vects(:, nkvo + 1:nkvs), &
635 at22, accurate=.false.)
636 atilde(nkvo + 1:nkvs, nkvo + 1:nkvs) = at22(1:nkvn, 1:nkvn)
637 DEALLOCATE (at12, at21, at22)
638 END IF
639 atilde = 0.5_dp*(atilde + transpose(atilde))
640 CALL cp_fm_set_submatrix(atilde_fm, atilde)
641
642 ! *** solve an eigenproblem for the reduced matrix ***
643 CALL choose_eigv_solver(atilde_fm, evects_atilde_fm, evals(1:nkvs))
644
645 ALLOCATE (evects_atilde(nkvs, nrvs))
646 CALL cp_fm_get_submatrix(evects_atilde_fm, evects_atilde, start_row=1, start_col=1, n_rows=nkvs, n_cols=nrvs)
647 CALL cp_fm_release(evects_atilde_fm)
648 CALL cp_fm_release(atilde_fm)
649
650!$OMP PARALLEL DO DEFAULT(NONE), &
651!$OMP PRIVATE(act, ikv, irv, ispin), &
652!$OMP SHARED(Aop_krylov, Aop_ritz, krylov_vects, evects_Atilde, nkvs, nrvs, nspins, ritz_vects)
653 DO irv = 1, nrvs
654 DO ispin = 1, nspins
655 CALL cp_fm_set_all(ritz_vects(ispin, irv), 0.0_dp)
656 CALL cp_fm_set_all(aop_ritz(ispin, irv), 0.0_dp)
657 END DO
658
659 DO ikv = 1, nkvs
660 act = evects_atilde(ikv, irv)
661 DO ispin = 1, nspins
662 CALL cp_fm_scale_and_add(1.0_dp, ritz_vects(ispin, irv), &
663 act, krylov_vects(ispin, ikv))
664 CALL cp_fm_scale_and_add(1.0_dp, aop_ritz(ispin, irv), &
665 act, aop_krylov(ispin, ikv))
666 END DO
667 END DO
668 END DO
669!$OMP END PARALLEL DO
670
671 DEALLOCATE (evects_atilde)
672
673 CALL timestop(handle)
674
675 END SUBROUTINE tddfpt_compute_ritz_vects
676
677! **************************************************************************************************
678!> \brief Expand Krylov space by computing residual vectors.
679!> \param residual_vects residual vectors (modified on exit)
680!> \param evals Ritz eigenvalues (modified on exit)
681!> \param ritz_vects Ritz eigenvectors
682!> \param Aop_ritz approximate action of TDDFPT operator on Ritz vectors
683!> \param gs_mos molecular orbitals optimised for the ground state
684!> \param matrix_s overlap matrix
685!> \param tddfpt_control ...
686!> \par History
687!> * 06.2016 created [Sergey Chulkov]
688!> * 03.2017 refactored to achieve significant performance gain [Sergey Chulkov]
689! **************************************************************************************************
690 SUBROUTINE tddfpt_compute_residual_vects(residual_vects, evals, ritz_vects, Aop_ritz, gs_mos, &
691 matrix_s, tddfpt_control)
692 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: residual_vects
693 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
694 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: ritz_vects, aop_ritz
695 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
696 INTENT(in) :: gs_mos
697 TYPE(dbcsr_type), POINTER :: matrix_s
698 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
699
700 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_compute_residual_vects'
701 REAL(kind=dp), PARAMETER :: eref_scale = 0.99_dp, threshold = 16.0_dp*epsilon(1.0_dp)
702
703 INTEGER :: handle, icol_local, irow_local, irv, &
704 ispin, nao, ncols_local, nrows_local, &
705 nrvs, nspins, spin2, spinflip
706 INTEGER, DIMENSION(:), POINTER :: col_indices_local, row_indices_local
707 INTEGER, DIMENSION(maxspins) :: nactive, nmo_virt
708 REAL(kind=dp) :: e_occ_plus_lambda, eref, lambda
709 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
710 POINTER :: weights_ldata
711 TYPE(cp_fm_struct_type), POINTER :: ao_mo_struct, virt_mo_struct
712 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: awork, vomat
713
714 CALL timeset(routinen, handle)
715
716 nspins = SIZE(residual_vects, 1)
717 nrvs = SIZE(residual_vects, 2)
718 spinflip = tddfpt_control%spinflip
719
720 IF (nrvs > 0) THEN
721 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
722 ALLOCATE (awork(nspins), vomat(nspins))
723 DO ispin = 1, nspins
724 IF (spinflip == no_sf_tddfpt) THEN
725 spin2 = ispin
726 ELSE
727 spin2 = 2
728 END IF
729 nmo_virt(spin2) = SIZE(gs_mos(spin2)%evals_virt)
730 !
731 CALL cp_fm_get_info(matrix=ritz_vects(ispin, 1), matrix_struct=ao_mo_struct, &
732 ncol_global=nactive(ispin))
733 CALL cp_fm_create(awork(ispin), ao_mo_struct)
734 !
735 CALL cp_fm_struct_create(virt_mo_struct, nrow_global=nmo_virt(spin2), &
736 ncol_global=nactive(ispin), template_fmstruct=ao_mo_struct)
737 CALL cp_fm_create(vomat(ispin), virt_mo_struct)
738 CALL cp_fm_struct_release(virt_mo_struct)
739 END DO
740
741 ! *** actually compute residual vectors ***
742 DO irv = 1, nrvs
743 lambda = evals(irv)
744
745 DO ispin = 1, nspins
746 IF (spinflip == no_sf_tddfpt) THEN
747 spin2 = ispin
748 ELSE
749 spin2 = 2
750 END IF
751 CALL cp_fm_get_info(vomat(ispin), nrow_local=nrows_local, &
752 ncol_local=ncols_local, row_indices=row_indices_local, &
753 col_indices=col_indices_local, local_data=weights_ldata)
754
755 ! awork := Ab(ispin, irv) - evals(irv) b(ispin, irv), where 'b' is a Ritz vector
756 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ritz_vects(ispin, irv), awork(ispin), &
757 ncol=nactive(ispin), alpha=-lambda, beta=0.0_dp)
758 CALL cp_fm_scale_and_add(1.0_dp, awork(ispin), 1.0_dp, aop_ritz(ispin, irv))
759 !
760 CALL parallel_gemm('T', 'N', nmo_virt(spin2), nactive(ispin), nao, 1.0_dp, gs_mos(spin2)%mos_virt, &
761 awork(ispin), 0.0_dp, vomat(ispin))
762
763 ! Apply Davidson preconditioner to the residue vectors vomat to obtain new directions
764 DO icol_local = 1, ncols_local
765 e_occ_plus_lambda = gs_mos(ispin)%evals_occ(col_indices_local(icol_local)) + lambda
766
767 DO irow_local = 1, nrows_local
768 eref = gs_mos(spin2)%evals_virt(row_indices_local(irow_local)) - e_occ_plus_lambda
769
770 ! eref = e_virt - e_occ - lambda = e_virt - e_occ - (eref_scale*lambda + (1-eref_scale)*lambda);
771 ! eref_new = e_virt - e_occ - eref_scale*lambda = eref + (1 - eref_scale)*lambda
772 IF (abs(eref) < threshold) &
773 eref = eref + (1.0_dp - eref_scale)*lambda
774
775 weights_ldata(irow_local, icol_local) = weights_ldata(irow_local, icol_local)/eref
776 END DO
777 END DO
778
779 CALL parallel_gemm('N', 'N', nao, nactive(ispin), nmo_virt(spin2), 1.0_dp, gs_mos(spin2)%mos_virt, &
780 vomat(ispin), 0.0_dp, residual_vects(ispin, irv))
781 END DO
782 END DO
783 !
784 CALL cp_fm_release(awork)
785 CALL cp_fm_release(vomat)
786 END IF
787
788 CALL timestop(handle)
789
790 END SUBROUTINE tddfpt_compute_residual_vects
791
792! **************************************************************************************************
793!> \brief Perform Davidson iterations.
794!> \param evects TDDFPT trial vectors (modified on exit)
795!> \param evals TDDFPT eigenvalues (modified on exit)
796!> \param S_evects cached matrix product S * evects (modified on exit)
797!> \param gs_mos molecular orbitals optimised for the ground state
798!> \param tddfpt_control TDDFPT control parameters
799!> \param matrix_ks Kohn-Sham matrix
800!> \param qs_env Quickstep environment
801!> \param kernel_env kernel environment
802!> \param sub_env parallel (sub)group environment
803!> \param logger CP2K logger
804!> \param iter_unit I/O unit to write basic iteration information
805!> \param energy_unit I/O unit to write detailed energy information
806!> \param tddfpt_print_section TDDFPT print input section (need to write TDDFPT restart files)
807!> \param work_matrices collection of work matrices (modified on exit)
808!> \return energy convergence achieved (in Hartree)
809!> \par History
810!> * 03.2017 code related to Davidson eigensolver has been moved here from the main subroutine
811!> tddfpt() [Sergey Chulkov]
812!> \note Based on the subroutines apply_op() and iterative_solver() originally created by
813!> Thomas Chassaing in 2002.
814! **************************************************************************************************
815 FUNCTION tddfpt_davidson_solver(evects, evals, S_evects, gs_mos, tddfpt_control, &
816 matrix_ks, qs_env, kernel_env, &
817 sub_env, logger, iter_unit, energy_unit, &
818 tddfpt_print_section, work_matrices) RESULT(conv)
819 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: evects
820 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: evals
821 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: s_evects
822 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
823 INTENT(in) :: gs_mos
824 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
825 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
826 TYPE(qs_environment_type), POINTER :: qs_env
827 TYPE(kernel_env_type), INTENT(in) :: kernel_env
828 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
829 TYPE(cp_logger_type), POINTER :: logger
830 INTEGER, INTENT(in) :: iter_unit, energy_unit
831 TYPE(section_vals_type), POINTER :: tddfpt_print_section
832 TYPE(tddfpt_work_matrices), INTENT(inout) :: work_matrices
833 REAL(kind=dp) :: conv
834
835 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_davidson_solver'
836
837 INTEGER :: handle, ispin, istate, iter, &
838 max_krylov_vects, nspins, nstates, &
839 nstates_conv, nvects_exist, nvects_new
840 INTEGER(kind=int_8) :: nstates_total
841 LOGICAL :: is_nonortho
842 REAL(kind=dp) :: t1, t2
843 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_last
844 REAL(kind=dp), DIMENSION(:, :), POINTER :: atilde
845 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: aop_krylov, aop_ritz, krylov_vects, &
846 s_krylov
847 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
848
849 CALL timeset(routinen, handle)
850
851 nspins = SIZE(evects, 1)
852 nstates = tddfpt_control%nstates
853 nstates_total = tddfpt_total_number_of_states(tddfpt_control, gs_mos)
854
855 IF (debug_this_module) THEN
856 cpassert(SIZE(evects, 1) == nspins)
857 cpassert(SIZE(evects, 2) == nstates)
858 cpassert(SIZE(evals) == nstates)
859 END IF
860
861 CALL get_qs_env(qs_env, matrix_s=matrix_s)
862
863 ! adjust the number of Krylov vectors
864 max_krylov_vects = min(max(tddfpt_control%nkvs, nstates), int(nstates_total))
865
866 ALLOCATE (aop_ritz(nspins, nstates))
867 DO istate = 1, nstates
868 DO ispin = 1, nspins
869 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, aop_ritz(ispin, istate))
870 END DO
871 END DO
872
873 ALLOCATE (evals_last(max_krylov_vects))
874 ALLOCATE (aop_krylov(nspins, max_krylov_vects), krylov_vects(nspins, max_krylov_vects), &
875 s_krylov(nspins, max_krylov_vects))
876
877 DO istate = 1, nstates
878 DO ispin = 1, nspins
879 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, krylov_vects(ispin, istate))
880 CALL cp_fm_to_fm(evects(ispin, istate), krylov_vects(ispin, istate))
881
882 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, s_krylov(ispin, istate))
883 CALL cp_fm_to_fm(s_evects(ispin, istate), s_krylov(ispin, istate))
884
885 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, aop_krylov(ispin, istate))
886 END DO
887 END DO
888
889 nvects_exist = 0
890 nvects_new = nstates
891
892 t1 = m_walltime()
893
894 ALLOCATE (atilde(1, 1))
895
896 DO
897 ! davidson iteration
898 CALL cp_iterate(logger%iter_info, iter_nr_out=iter)
899
900 ! Matrix-vector operations
901 CALL tddfpt_compute_aop_evects(aop_evects=aop_krylov(:, nvects_exist + 1:nvects_exist + nvects_new), &
902 evects=krylov_vects(:, nvects_exist + 1:nvects_exist + nvects_new), &
903 s_evects=s_krylov(:, nvects_exist + 1:nvects_exist + nvects_new), &
904 gs_mos=gs_mos, tddfpt_control=tddfpt_control, &
905 matrix_ks=matrix_ks, &
906 qs_env=qs_env, kernel_env=kernel_env, &
907 sub_env=sub_env, &
908 work_matrices=work_matrices, &
909 matrix_s=matrix_s(1)%matrix)
910
911 CALL tddfpt_compute_ritz_vects(ritz_vects=evects, aop_ritz=aop_ritz, &
912 evals=evals_last(1:nvects_exist + nvects_new), &
913 krylov_vects=krylov_vects(:, 1:nvects_exist + nvects_new), &
914 aop_krylov=aop_krylov(:, 1:nvects_exist + nvects_new), &
915 atilde=atilde, nkvo=nvects_exist, nkvn=nvects_new)
916
917 CALL tddfpt_write_restart(evects=evects, evals=evals_last(1:nstates), gs_mos=gs_mos, &
918 logger=logger, tddfpt_print_section=tddfpt_print_section)
919
920 conv = maxval(abs(evals_last(1:nstates) - evals(1:nstates)))
921
922 nvects_exist = nvects_exist + nvects_new
923 IF (nvects_exist + nvects_new > max_krylov_vects) &
924 nvects_new = max_krylov_vects - nvects_exist
925 IF (iter >= tddfpt_control%niters) nvects_new = 0
926
927 IF (conv > tddfpt_control%conv .AND. nvects_new > 0) THEN
928 ! compute residual vectors for the next iteration
929 DO istate = 1, nvects_new
930 DO ispin = 1, nspins
931 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, &
932 krylov_vects(ispin, nvects_exist + istate))
933 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, &
934 s_krylov(ispin, nvects_exist + istate))
935 CALL fm_pool_create_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, &
936 aop_krylov(ispin, nvects_exist + istate))
937 END DO
938 END DO
939
940 CALL tddfpt_compute_residual_vects(residual_vects=krylov_vects(:, nvects_exist + 1:nvects_exist + nvects_new), &
941 evals=evals_last(1:nvects_new), &
942 ritz_vects=evects(:, 1:nvects_new), aop_ritz=aop_ritz(:, 1:nvects_new), &
943 gs_mos=gs_mos, matrix_s=matrix_s(1)%matrix, tddfpt_control=tddfpt_control)
944
945 CALL tddfpt_orthogonalize_psi1_psi0(krylov_vects(:, nvects_exist + 1:nvects_exist + nvects_new), &
946 work_matrices%S_C0_C0T, qs_env, &
947 gs_mos, evals(1:nstates), tddfpt_control, work_matrices%S_C0)
948
949 CALL tddfpt_orthonormalize_psi1_psi1(krylov_vects(:, 1:nvects_exist + nvects_new), nvects_new, &
950 s_krylov(:, 1:nvects_exist + nvects_new), matrix_s(1)%matrix)
951
952 is_nonortho = tddfpt_is_nonorthogonal_psi1_psi0(krylov_vects(:, nvects_exist + 1:nvects_exist + nvects_new), &
953 work_matrices%S_C0, tddfpt_control%orthogonal_eps, &
954 tddfpt_control%spinflip)
955 ELSE
956 ! convergence or the maximum number of Krylov vectors have been achieved
957 nvects_new = 0
958 is_nonortho = .false.
959 END IF
960
961 t2 = m_walltime()
962 IF (energy_unit > 0) THEN
963 WRITE (energy_unit, '(/,4X,A,T14,A,T36,A)') "State", "Exc. energy (eV)", "Convergence (eV)"
964 DO istate = 1, nstates
965 WRITE (energy_unit, '(1X,I8,T12,F14.7,T38,ES11.4)') istate, &
966 evals_last(istate)*evolt, (evals_last(istate) - evals(istate))*evolt
967 END DO
968 WRITE (energy_unit, *)
969 CALL m_flush(energy_unit)
970 END IF
971
972 IF (iter_unit > 0) THEN
973 nstates_conv = 0
974 DO istate = 1, nstates
975 IF (abs(evals_last(istate) - evals(istate)) <= tddfpt_control%conv) &
976 nstates_conv = nstates_conv + 1
977 END DO
978
979 WRITE (iter_unit, '(T7,I8,T24,F7.1,T40,ES11.4,T66,I8)') iter, t2 - t1, conv, nstates_conv
980 CALL m_flush(iter_unit)
981 END IF
982
983 t1 = t2
984 evals(1:nstates) = evals_last(1:nstates)
985
986 ! nvects_new == 0 if iter >= tddfpt_control%niters
987 IF (nvects_new == 0 .OR. is_nonortho) THEN
988 ! restart Davidson iterations
989 CALL tddfpt_orthogonalize_psi1_psi0(evects, work_matrices%S_C0_C0T, qs_env, &
990 gs_mos, &
991 evals(1:nstates), tddfpt_control, work_matrices%S_C0)
992 CALL tddfpt_orthonormalize_psi1_psi1(evects, nstates, s_evects, matrix_s(1)%matrix)
993
994 EXIT
995 END IF
996 END DO
997
998 DEALLOCATE (atilde)
999
1000 DO istate = nvects_exist + nvects_new, 1, -1
1001 DO ispin = nspins, 1, -1
1002 CALL fm_pool_give_back_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, aop_krylov(ispin, istate))
1003 CALL fm_pool_give_back_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, s_krylov(ispin, istate))
1004 CALL fm_pool_give_back_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, krylov_vects(ispin, istate))
1005 END DO
1006 END DO
1007 DEALLOCATE (aop_krylov, krylov_vects, s_krylov)
1008 DEALLOCATE (evals_last)
1009
1010 DO istate = nstates, 1, -1
1011 DO ispin = nspins, 1, -1
1012 CALL fm_pool_give_back_fm(work_matrices%fm_pool_ao_mo_occ(ispin)%pool, aop_ritz(ispin, istate))
1013 END DO
1014 END DO
1015 DEALLOCATE (aop_ritz)
1016
1017 CALL timestop(handle)
1018
1019 END FUNCTION tddfpt_davidson_solver
1020
1021END MODULE qs_tddfpt2_eigensolver
cp_fm_basic_linalg::cp_fm_contracted_trace
Definition cp_fm_basic_linalg.F:84
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:74
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
memory_utilities::reallocate
Definition memory_utilities.F:27
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.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_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
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_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:166
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1661
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:234
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1537
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:761
cp_fm_types::cp_fm_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1057
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:894
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition cp_output_handling.F:574
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_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:583
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:583
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:583
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:153
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
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_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:165
qs_tddfpt2_bse_utils
Definition qs_tddfpt2_bse_utils.F:8
qs_tddfpt2_bse_utils::zeroth_order_gw
subroutine, public zeroth_order_gw(qs_env, aop_evects, evects, s_evects, gs_mos, matrix_s, matrix_ks)
...
Definition qs_tddfpt2_bse_utils.F:67
qs_tddfpt2_bse_utils::tddfpt_apply_bse
subroutine, public tddfpt_apply_bse(aop_evects, evects, gs_mos, qs_env)
Update action of TDDFPT operator on trial vectors by adding BSE W term.
Definition qs_tddfpt2_bse_utils.F:197
qs_tddfpt2_eigensolver
Definition qs_tddfpt2_eigensolver.F:8
qs_tddfpt2_eigensolver::tddfpt_orthonormalize_psi1_psi1
subroutine, public tddfpt_orthonormalize_psi1_psi1(evects, nvects_new, s_evects, matrix_s)
Make new TDDFPT trial vectors orthonormal to all previous trial vectors.
Definition qs_tddfpt2_eigensolver.F:280
qs_tddfpt2_eigensolver::tddfpt_orthogonalize_psi1_psi0
subroutine, public tddfpt_orthogonalize_psi1_psi0(evects, s_c0_c0t, qs_env, gs_mos, evals, tddfpt_control, s_c0)
Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals.
Definition qs_tddfpt2_eigensolver.F:107
qs_tddfpt2_eigensolver::tddfpt_davidson_solver
real(kind=dp) function, public tddfpt_davidson_solver(evects, evals, s_evects, gs_mos, tddfpt_control, matrix_ks, qs_env, kernel_env, sub_env, logger, iter_unit, energy_unit, tddfpt_print_section, work_matrices)
Perform Davidson iterations.
Definition qs_tddfpt2_eigensolver.F:819
qs_tddfpt2_fhxc
Definition qs_tddfpt2_fhxc.F:8
qs_tddfpt2_fhxc::fhxc_kernel
subroutine, public fhxc_kernel(aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw, tddfpt_mgrid)
Compute action matrix-vector products with the FHxc Kernel.
Definition qs_tddfpt2_fhxc.F:103
qs_tddfpt2_fhxc::stda_kernel
subroutine, public stda_kernel(aop_evects, evects, is_rks_triplets, qs_env, stda_control, stda_env, sub_env, work_matrices)
Compute action matrix-vector products with the sTDA Kernel.
Definition qs_tddfpt2_fhxc.F:519
qs_tddfpt2_operators
Definition qs_tddfpt2_operators.F:8
qs_tddfpt2_operators::tddfpt_apply_hfx
subroutine, public tddfpt_apply_hfx(aop_evects, evects, gs_mos, do_admm, qs_env, work_rho_ia_ao_symm, work_hmat_symm, work_rho_ia_ao_asymm, work_hmat_asymm, wfm_rho_orb)
Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
Definition qs_tddfpt2_operators.F:547
qs_tddfpt2_operators::tddfpt_apply_energy_diff
subroutine, public tddfpt_apply_energy_diff(aop_evects, evects, s_evects, gs_mos, matrix_ks, tddfpt_control)
Apply orbital energy difference term: Aop_evects(spin,state) += KS(spin) * evects(spin,...
Definition qs_tddfpt2_operators.F:109
qs_tddfpt2_operators::tddfpt_apply_hfxlr_kernel
subroutine, public tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, x, res)
...Calculate the HFXLR kernel contribution by contracting the Lowdin MO coefficients – transition cha...
Definition qs_tddfpt2_operators.F:796
qs_tddfpt2_operators::tddfpt_apply_hfxsr_kernel
subroutine, public tddfpt_apply_hfxsr_kernel(aop_evects, evects, gs_mos, qs_env, admm_env, hfx_section, x_data, symmetry, recalc_integrals, work_rho_ia_ao, work_hmat, wfm_rho_orb)
Update action of TDDFPT operator on trial vectors by adding exact-exchange term.
Definition qs_tddfpt2_operators.F:714
qs_tddfpt2_restart
Definition qs_tddfpt2_restart.F:8
qs_tddfpt2_restart::tddfpt_write_restart
subroutine, public tddfpt_write_restart(evects, evals, gs_mos, logger, tddfpt_print_section)
Write Ritz vectors to a binary restart file.
Definition qs_tddfpt2_restart.F:77
qs_tddfpt2_smearing_methods
Definition qs_tddfpt2_smearing_methods.F:8
qs_tddfpt2_smearing_methods::add_smearing_aterm
subroutine, public add_smearing_aterm(qs_env, aop_evects, evects, s_evects, mos_occ, fermia, matrix_s)
...
Definition qs_tddfpt2_smearing_methods.F:194
qs_tddfpt2_smearing_methods::compute_fermib
subroutine, public compute_fermib(qs_env, gs_mos, evals)
...
Definition qs_tddfpt2_smearing_methods.F:258
qs_tddfpt2_smearing_methods::orthogonalize_smeared_occupation
subroutine, public orthogonalize_smeared_occupation(evects, qs_env, mos_occ, s_c0)
...
Definition qs_tddfpt2_smearing_methods.F:430
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_tddfpt2_utils
Definition qs_tddfpt2_utils.F:8
qs_tddfpt2_utils::tddfpt_total_number_of_states
pure integer(kind=int_8) function, public tddfpt_total_number_of_states(tddfpt_control, gs_mos)
Compute the number of possible singly excited states (occ -> virt)
Definition qs_tddfpt2_utils.F:747
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:487
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:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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_kernel_types::kernel_env_type
Type to hold environments for the different kernels.
Definition qs_kernel_types.F:83
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