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qs_tddfpt2_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_utils
9 USE cell_types, ONLY: cell_type
10 USE cp_array_utils, ONLY: cp_1d_r_p_type
11 USE cp_blacs_env, ONLY: cp_blacs_env_type
12 USE cp_control_types, ONLY: dft_control_type,&
13 tddfpt2_control_type
14 USE cp_dbcsr_api, ONLY: dbcsr_add,&
15 dbcsr_copy,&
16 dbcsr_get_info,&
17 dbcsr_init_p,&
18 dbcsr_p_type,&
19 dbcsr_type
20 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
21 cp_dbcsr_plus_fm_fm_t,&
22 cp_dbcsr_sm_fm_multiply,&
23 dbcsr_allocate_matrix_set
24 USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
25 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
26 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
27 fm_pool_create_fm
28 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
29 cp_fm_struct_release,&
30 cp_fm_struct_type
31 USE cp_fm_types, ONLY: cp_fm_create,&
32 cp_fm_get_info,&
33 cp_fm_release,&
34 cp_fm_set_all,&
35 cp_fm_to_fm,&
36 cp_fm_to_fm_submat,&
37 cp_fm_type
38 USE cp_log_handling, ONLY: cp_get_default_logger,&
39 cp_logger_get_default_io_unit,&
40 cp_logger_type
41 USE exstates_types, ONLY: excited_energy_type
42 USE input_constants, ONLY: &
43 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_restore, no_sf_tddfpt, oe_gllb, &
44 oe_lb, oe_none, oe_saop, oe_shift
45 USE input_section_types, ONLY: section_vals_create,&
46 section_vals_get,&
47 section_vals_get_subs_vals,&
48 section_vals_release,&
49 section_vals_retain,&
50 section_vals_set_subs_vals,&
51 section_vals_type,&
52 section_vals_val_get
53 USE kinds, ONLY: dp,&
54 int_8
55 USE message_passing, ONLY: mp_para_env_type
56 USE parallel_gemm_api, ONLY: parallel_gemm
57 USE physcon, ONLY: evolt
58 USE qs_environment_types, ONLY: get_qs_env,&
59 qs_environment_type
60 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
61 USE qs_ks_types, ONLY: qs_ks_env_type,&
62 set_ks_env
63 USE qs_mo_types, ONLY: allocate_mo_set,&
64 deallocate_mo_set,&
65 get_mo_set,&
66 init_mo_set,&
67 mo_set_type
68 USE qs_scf_methods, ONLY: eigensolver
69 USE qs_scf_post_gpw, ONLY: make_lumo_gpw
70 USE qs_scf_types, ONLY: ot_method_nr,&
71 qs_scf_env_type
72 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
73 USE util, ONLY: sort
74 USE xc_pot_saop, ONLY: add_saop_pot
75 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
76#include "./base/base_uses.f90"
77
78 IMPLICIT NONE
79
80 PRIVATE
81
82 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_utils'
83
84 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
85 ! number of first derivative components (3: d/dx, d/dy, d/dz)
86 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
87 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
88
89 PUBLIC :: tddfpt_init_ground_state_mos, tddfpt_release_ground_state_mos
90 PUBLIC :: tddfpt_guess_vectors, tddfpt_init_mos, tddfpt_oecorr
91 PUBLIC :: tddfpt_total_number_of_states
92
93! **************************************************************************************************
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief Prepare MOs for TDDFPT Calculations
99!> \param qs_env Quickstep environment
100!> \param gs_mos ...
101!> \param iounit ...
102! **************************************************************************************************
103 SUBROUTINE tddfpt_init_mos(qs_env, gs_mos, iounit)
104 TYPE(qs_environment_type), POINTER :: qs_env
105 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
106 POINTER :: gs_mos
107 INTEGER, INTENT(IN) :: iounit
108
109 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_mos'
110
111 INTEGER :: handle, ispin, nmo_avail, nmo_occ, &
112 nmo_virt, nspins
113 INTEGER, DIMENSION(2, 2) :: moc, mvt
114 LOGICAL :: print_virtuals_newtonx
115 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt_spin
116 TYPE(cell_type), POINTER :: cell
117 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: evals_virt
118 TYPE(cp_blacs_env_type), POINTER :: blacs_env
119 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
120 TARGET :: mos_virt
121 TYPE(cp_fm_type), POINTER :: mos_virt_spin
122 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
123 TYPE(dft_control_type), POINTER :: dft_control
124 TYPE(excited_energy_type), POINTER :: ex_env
125 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
126 TYPE(qs_ks_env_type), POINTER :: ks_env
127 TYPE(qs_scf_env_type), POINTER :: scf_env
128 TYPE(section_vals_type), POINTER :: print_section
129 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
130
131 CALL timeset(routinen, handle)
132
133 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, dft_control=dft_control, &
134 matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, scf_env=scf_env)
135 tddfpt_control => dft_control%tddfpt2_control
136 IF (tddfpt_control%do_bse) THEN
137 NULLIFY (ks_env, ex_env)
138 CALL get_qs_env(qs_env, exstate_env=ex_env, ks_env=ks_env)
139 CALL dbcsr_copy(matrix_ks(1)%matrix, ex_env%matrix_ks(1)%matrix)
140 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
141 END IF
142
143 cpassert(.NOT. ASSOCIATED(gs_mos))
144 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
145 nspins = dft_control%nspins
146 ALLOCATE (gs_mos(nspins))
147
148 ! check if virtuals should be constructed for NAMD interface with NEWTONX
149 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
150 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_VIRTUALS", l_val=print_virtuals_newtonx)
151
152 ! when the number of unoccupied orbitals is limited and OT has been used
153 ! for the ground-state DFT calculation,
154 ! compute the missing unoccupied orbitals using OT as well.
155 NULLIFY (evals_virt, evals_virt_spin, mos_virt_spin)
156 IF (ASSOCIATED(scf_env)) THEN
157 IF ((scf_env%method == ot_method_nr .AND. tddfpt_control%nlumo > 0) .OR. &
158 (scf_env%method == ot_method_nr .AND. print_virtuals_newtonx)) THEN
159 ! As OT with ADDED_MOS/=0 is currently not implemented, the following block is equivalent to:
160 ! nmo_virt = tddfpt_control%nlumo
161 ! number of already computed unoccupied orbitals (added_mos) .
162 nmo_virt = huge(0)
163 DO ispin = 1, nspins
164 CALL get_mo_set(mos(ispin), nmo=nmo_avail, homo=nmo_occ)
165 nmo_virt = min(nmo_virt, nmo_avail - nmo_occ)
166 END DO
167 ! number of unoccupied orbitals to compute
168 nmo_virt = tddfpt_control%nlumo - nmo_virt
169 IF (.NOT. print_virtuals_newtonx) THEN
170 IF (nmo_virt > 0) THEN
171 ALLOCATE (evals_virt(nspins), mos_virt(nspins))
172 ! the number of actually computed unoccupied orbitals will be stored as 'nmo_avail'
173 CALL make_lumo_gpw(qs_env, scf_env, mos_virt, evals_virt, nmo_virt, nmo_avail)
174 END IF
175 END IF
176 END IF
177 END IF
178
179 DO ispin = 1, nspins
180 IF (ASSOCIATED(evals_virt)) THEN
181 evals_virt_spin => evals_virt(ispin)%array
182 ELSE
183 NULLIFY (evals_virt_spin)
184 END IF
185 IF (ALLOCATED(mos_virt)) THEN
186 mos_virt_spin => mos_virt(ispin)
187 ELSE
188 NULLIFY (mos_virt_spin)
189 END IF
190 CALL tddfpt_init_ground_state_mos(gs_mos=gs_mos(ispin), mo_set=mos(ispin), &
191 nlumo=tddfpt_control%nlumo, &
192 blacs_env=blacs_env, cholesky_method=cholesky_restore, &
193 matrix_ks=matrix_ks(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
194 mos_virt=mos_virt_spin, evals_virt=evals_virt_spin, &
195 qs_env=qs_env)
196 END DO
197
198 moc = 0
199 mvt = 0
200 DO ispin = 1, nspins
201 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=moc(1, ispin), ncol_global=moc(2, ispin))
202 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, nrow_global=mvt(1, ispin), ncol_global=mvt(2, ispin))
203 END DO
204 IF (iounit > 0) THEN
205 WRITE (iounit, "(T2,A,T36,A)") "TDDFPT| Molecular Orbitals:", &
206 " Spin AOs Occ Virt Total"
207 DO ispin = 1, nspins
208 WRITE (iounit, "(T2,A,T37,I4,4I10)") "TDDFPT| ", ispin, moc(1, ispin), moc(2, ispin), &
209 mvt(2, ispin), moc(2, ispin) + mvt(2, ispin)
210 END DO
211 END IF
212
213 IF (ASSOCIATED(evals_virt)) THEN
214 DO ispin = 1, SIZE(evals_virt)
215 IF (ASSOCIATED(evals_virt(ispin)%array)) DEALLOCATE (evals_virt(ispin)%array)
216 END DO
217 DEALLOCATE (evals_virt)
218 END IF
219
220 CALL cp_fm_release(mos_virt)
221
222 CALL timestop(handle)
223
224 END SUBROUTINE tddfpt_init_mos
225
226! **************************************************************************************************
227!> \brief Generate all virtual molecular orbitals for a given spin by diagonalising
228!> the corresponding Kohn-Sham matrix.
229!> \param gs_mos structure to store occupied and virtual molecular orbitals
230!> (allocated and initialised on exit)
231!> \param mo_set ground state molecular orbitals for a given spin
232!> \param nlumo number of unoccupied states to consider (-1 means all states)
233!> \param blacs_env BLACS parallel environment
234!> \param cholesky_method Cholesky method to compute the inverse overlap matrix
235!> \param matrix_ks Kohn-Sham matrix for a given spin
236!> \param matrix_s overlap matrix
237!> \param mos_virt precomputed (OT) expansion coefficients of virtual molecular orbitals
238!> (in addition to the ADDED_MOS, if present). NULL when no OT is in use.
239!> \param evals_virt orbital energies of precomputed (OT) virtual molecular orbitals.
240!> NULL when no OT is in use.
241!> \param qs_env ...
242!> \par History
243!> * 05.2016 created as tddfpt_lumos() [Sergey Chulkov]
244!> * 06.2016 renamed, altered prototype [Sergey Chulkov]
245!> * 04.2019 limit the number of unoccupied states, orbital energy correction [Sergey Chulkov]
246! **************************************************************************************************
247 SUBROUTINE tddfpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, &
248 mos_virt, evals_virt, qs_env)
249 TYPE(tddfpt_ground_state_mos) :: gs_mos
250 TYPE(mo_set_type), INTENT(IN) :: mo_set
251 INTEGER, INTENT(in) :: nlumo
252 TYPE(cp_blacs_env_type), POINTER :: blacs_env
253 INTEGER, INTENT(in) :: cholesky_method
254 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
255 TYPE(cp_fm_type), INTENT(IN), POINTER :: mos_virt
256 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt
257 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
258
259 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_ground_state_mos'
260 REAL(kind=dp), PARAMETER :: eps_dp = epsilon(0.0_dp)
261
262 INTEGER :: cholesky_method_inout, handle, icol_global, icol_local, imo, iounit, irow_global, &
263 irow_local, nao, ncol_local, nelectrons, nmo_occ, nmo_scf, nmo_virt, nrow_local, sign_int
264 INTEGER, ALLOCATABLE, DIMENSION(:) :: minrow_neg_array, minrow_pos_array, &
265 sum_sign_array
266 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
267 LOGICAL :: do_eigen, print_phases
268 REAL(kind=dp) :: element, maxocc
269 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
270 POINTER :: my_block
271 REAL(kind=dp), DIMENSION(:), POINTER :: mo_evals_extended, mo_occ_extended, &
272 mo_occ_scf
273 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct, ao_mo_occ_fm_struct, &
274 ao_mo_virt_fm_struct, wfn_fm_struct
275 TYPE(cp_fm_type) :: matrix_ks_fm, ortho_fm, work_fm, &
276 work_fm_virt
277 TYPE(cp_fm_type), POINTER :: mo_coeff_extended
278 TYPE(cp_logger_type), POINTER :: logger
279 TYPE(mo_set_type), POINTER :: mos_extended
280 TYPE(mp_para_env_type), POINTER :: para_env
281 TYPE(section_vals_type), POINTER :: print_section
282
283 CALL timeset(routinen, handle)
284
285 NULLIFY (logger)
286 logger => cp_get_default_logger()
287 iounit = cp_logger_get_default_io_unit(logger)
288
289 CALL blacs_env%get(para_env=para_env)
290
291 CALL get_mo_set(mo_set, nao=nao, nmo=nmo_scf, homo=nmo_occ, maxocc=maxocc, &
292 nelectron=nelectrons, occupation_numbers=mo_occ_scf)
293
294 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
295 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_PHASES", l_val=print_phases)
296
297 nmo_virt = nao - nmo_occ
298 IF (nlumo >= 0) &
299 nmo_virt = min(nmo_virt, nlumo)
300
301 IF (nmo_virt <= 0) &
302 CALL cp_abort(__location__, &
303 'At least one unoccupied molecular orbital is required to calculate excited states.')
304
305 do_eigen = .false.
306 ! diagonalise the Kohn-Sham matrix one more time if the number of available unoccupied states are too small
307 IF (ASSOCIATED(evals_virt)) THEN
308 cpassert(ASSOCIATED(mos_virt))
309 IF (nmo_virt > nmo_scf - nmo_occ + SIZE(evals_virt)) do_eigen = .true.
310 ELSE
311 IF (nmo_virt > nmo_scf - nmo_occ) do_eigen = .true.
312 END IF
313
314 ! ++ allocate storage space for gs_mos
315 NULLIFY (ao_mo_occ_fm_struct, ao_mo_virt_fm_struct)
316 ! Tiny fix (A.Sinyavskiy)
317 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
318 ncol_global=nmo_occ, context=blacs_env)
319 CALL cp_fm_struct_create(ao_mo_virt_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
320 ncol_global=nmo_virt, context=blacs_env)
321
322 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
323 ALLOCATE (gs_mos%mos_occ, gs_mos%mos_virt)
324 CALL cp_fm_create(gs_mos%mos_occ, ao_mo_occ_fm_struct)
325 CALL cp_fm_create(gs_mos%mos_virt, ao_mo_virt_fm_struct)
326 gs_mos%nmo_occ = nmo_occ
327
328 ALLOCATE (gs_mos%evals_occ(nmo_occ))
329 ALLOCATE (gs_mos%evals_virt(nmo_virt))
330 ALLOCATE (gs_mos%phases_occ(nmo_occ))
331 ALLOCATE (gs_mos%phases_virt(nmo_virt))
332
333 ! ++ nullify pointers
334 NULLIFY (ao_ao_fm_struct, wfn_fm_struct)
335 NULLIFY (mos_extended, mo_coeff_extended, mo_evals_extended, mo_occ_extended)
336
337 IF (do_eigen) THEN
338 ! ++ set of molecular orbitals
339 CALL cp_fm_struct_create(ao_ao_fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
340 CALL cp_fm_struct_create(wfn_fm_struct, nrow_global=nao, ncol_global=nmo_occ + nmo_virt, context=blacs_env)
341 ALLOCATE (mos_extended)
342 CALL allocate_mo_set(mos_extended, nao, nmo_occ + nmo_virt, nelectrons, &
343 REAL(nelectrons, dp), maxocc, flexible_electron_count=0.0_dp)
344 CALL init_mo_set(mos_extended, fm_struct=wfn_fm_struct, name="mos-extended")
345 CALL cp_fm_struct_release(wfn_fm_struct)
346 CALL get_mo_set(mos_extended, mo_coeff=mo_coeff_extended, &
347 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
348
349 ! use the explicit loop in order to avoid temporary arrays.
350 !
351 ! The assignment statement : mo_occ_extended(1:nmo_scf) = mo_occ_scf(1:nmo_scf)
352 ! implies temporary arrays as a compiler does not know in advance that the pointers
353 ! on both sides of the statement point to non-overlapped memory regions
354 DO imo = 1, nmo_scf
355 mo_occ_extended(imo) = mo_occ_scf(imo)
356 END DO
357 mo_occ_extended(nmo_scf + 1:) = 0.0_dp
358
359 ! ++ allocate temporary matrices
360 CALL cp_fm_create(matrix_ks_fm, ao_ao_fm_struct)
361 CALL cp_fm_create(ortho_fm, ao_ao_fm_struct)
362 CALL cp_fm_create(work_fm, ao_ao_fm_struct)
363 CALL cp_fm_struct_release(ao_ao_fm_struct)
364
365 ! some stuff from the subroutine general_eigenproblem()
366 CALL copy_dbcsr_to_fm(matrix_s, ortho_fm)
367 CALL copy_dbcsr_to_fm(matrix_ks, matrix_ks_fm)
368
369 IF (cholesky_method == cholesky_dbcsr) THEN
370 cpabort('CHOLESKY DBCSR_INVERSE is not implemented in TDDFT.')
371 ELSE IF (cholesky_method == cholesky_off) THEN
372 cpabort('CHOLESKY OFF is not implemented in TDDFT.')
373 ELSE
374 CALL cp_fm_cholesky_decompose(ortho_fm)
375 IF (cholesky_method == cholesky_inverse) THEN
376 CALL cp_fm_triangular_invert(ortho_fm)
377 END IF
378
379 ! need to store 'cholesky_method' in a temporary variable, as the subroutine eigensolver()
380 ! will update this variable
381 cholesky_method_inout = cholesky_method
382 CALL eigensolver(matrix_ks_fm=matrix_ks_fm, mo_set=mos_extended, ortho=ortho_fm, &
383 work=work_fm, cholesky_method=cholesky_method_inout, &
384 do_level_shift=.false., level_shift=0.0_dp, use_jacobi=.false.)
385 END IF
386
387 ! -- clean up needless matrices
388 CALL cp_fm_release(work_fm)
389 CALL cp_fm_release(ortho_fm)
390 CALL cp_fm_release(matrix_ks_fm)
391 ELSE
392 CALL get_mo_set(mo_set, mo_coeff=mo_coeff_extended, &
393 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
394 END IF
395
396 ! compute the phase of molecular orbitals;
397 ! matrix work_fm holds occupied molecular orbital coefficients distributed among all the processors
398 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
399 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
400 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
401
402 CALL cp_fm_to_fm(mo_coeff_extended, work_fm, ncol=nmo_occ, source_start=1, target_start=1)
403 CALL cp_fm_get_info(work_fm, nrow_local=nrow_local, ncol_local=ncol_local, &
404 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
405
406 ALLOCATE (minrow_neg_array(nmo_occ), minrow_pos_array(nmo_occ), sum_sign_array(nmo_occ))
407 minrow_neg_array(:) = nao
408 minrow_pos_array(:) = nao
409 sum_sign_array(:) = 0
410 DO icol_local = 1, ncol_local
411 icol_global = col_indices(icol_local)
412
413 DO irow_local = 1, nrow_local
414 element = my_block(irow_local, icol_local)
415
416 sign_int = 0
417 IF (element >= eps_dp) THEN
418 sign_int = 1
419 ELSE IF (element <= -eps_dp) THEN
420 sign_int = -1
421 END IF
422
423 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
424
425 irow_global = row_indices(irow_local)
426 IF (sign_int > 0) THEN
427 IF (minrow_pos_array(icol_global) > irow_global) &
428 minrow_pos_array(icol_global) = irow_global
429 ELSE IF (sign_int < 0) THEN
430 IF (minrow_neg_array(icol_global) > irow_global) &
431 minrow_neg_array(icol_global) = irow_global
432 END IF
433 END DO
434 END DO
435
436 CALL para_env%sum(sum_sign_array)
437 CALL para_env%min(minrow_neg_array)
438 CALL para_env%min(minrow_pos_array)
439
440 DO icol_local = 1, nmo_occ
441 IF (sum_sign_array(icol_local) > 0) THEN
442 ! most of the expansion coefficients are positive => MO's phase = +1
443 gs_mos%phases_occ(icol_local) = 1.0_dp
444 ELSE IF (sum_sign_array(icol_local) < 0) THEN
445 ! most of the expansion coefficients are negative => MO's phase = -1
446 gs_mos%phases_occ(icol_local) = -1.0_dp
447 ELSE
448 ! equal number of positive and negative expansion coefficients
449 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
450 ! the first positive expansion coefficient has a lower index then
451 ! the first negative expansion coefficient; MO's phase = +1
452 gs_mos%phases_occ(icol_local) = 1.0_dp
453 ELSE
454 ! MO's phase = -1
455 gs_mos%phases_occ(icol_local) = -1.0_dp
456 END IF
457 END IF
458 END DO
459
460 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
461
462 ! return the requested occupied and virtual molecular orbitals and corresponding orbital energies
463 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_occ, ncol=nmo_occ, source_start=1, target_start=1)
464 gs_mos%evals_occ(1:nmo_occ) = mo_evals_extended(1:nmo_occ)
465
466 IF (ASSOCIATED(evals_virt) .AND. (.NOT. do_eigen) .AND. nmo_virt > nmo_scf - nmo_occ) THEN
467 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_scf - nmo_occ, &
468 source_start=nmo_occ + 1, target_start=1)
469 CALL cp_fm_to_fm(mos_virt, gs_mos%mos_virt, ncol=nmo_virt - (nmo_scf - nmo_occ), &
470 source_start=1, target_start=nmo_scf - nmo_occ + 1)
471 gs_mos%evals_virt(1:nmo_scf - nmo_occ) = evals_virt(nmo_occ + 1:nmo_occ + nmo_scf)
472 gs_mos%evals_virt(nmo_scf - nmo_occ + 1:nmo_virt) = evals_virt(1:nmo_virt - (nmo_scf - nmo_occ))
473 ELSE
474 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_virt, source_start=nmo_occ + 1, target_start=1)
475 gs_mos%evals_virt(1:nmo_virt) = mo_evals_extended(nmo_occ + 1:nmo_occ + nmo_virt)
476 END IF
477
478 IF (print_phases) THEN
479 ! compute the phase of molecular orbitals;
480 ! matrix work_fm holds virtual molecular orbital coefficients distributed among all the processors
481 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
482 CALL cp_fm_create(work_fm_virt, ao_mo_virt_fm_struct)
483
484 CALL cp_fm_to_fm(gs_mos%mos_virt, work_fm_virt, ncol=nmo_virt, source_start=1, target_start=1)
485 CALL cp_fm_get_info(work_fm_virt, nrow_local=nrow_local, ncol_local=ncol_local, &
486 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
487
488 ALLOCATE (minrow_neg_array(nmo_virt), minrow_pos_array(nmo_virt), sum_sign_array(nmo_virt))
489 minrow_neg_array(:) = nao
490 minrow_pos_array(:) = nao
491 sum_sign_array(:) = 0
492 DO icol_local = 1, ncol_local
493 icol_global = col_indices(icol_local)
494
495 DO irow_local = 1, nrow_local
496 element = my_block(irow_local, icol_local)
497
498 sign_int = 0
499 IF (element >= eps_dp) THEN
500 sign_int = 1
501 ELSE IF (element <= -eps_dp) THEN
502 sign_int = -1
503 END IF
504
505 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
506
507 irow_global = row_indices(irow_local)
508 IF (sign_int > 0) THEN
509 IF (minrow_pos_array(icol_global) > irow_global) &
510 minrow_pos_array(icol_global) = irow_global
511 ELSE IF (sign_int < 0) THEN
512 IF (minrow_neg_array(icol_global) > irow_global) &
513 minrow_neg_array(icol_global) = irow_global
514 END IF
515 END DO
516 END DO
517
518 CALL para_env%sum(sum_sign_array)
519 CALL para_env%min(minrow_neg_array)
520 CALL para_env%min(minrow_pos_array)
521 DO icol_local = 1, nmo_virt
522 IF (sum_sign_array(icol_local) > 0) THEN
523 ! most of the expansion coefficients are positive => MO's phase = +1
524 gs_mos%phases_virt(icol_local) = 1.0_dp
525 ELSE IF (sum_sign_array(icol_local) < 0) THEN
526 ! most of the expansion coefficients are negative => MO's phase = -1
527 gs_mos%phases_virt(icol_local) = -1.0_dp
528 ELSE
529 ! equal number of positive and negative expansion coefficients
530 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
531 ! the first positive expansion coefficient has a lower index then
532 ! the first negative expansion coefficient; MO's phase = +1
533 gs_mos%phases_virt(icol_local) = 1.0_dp
534 ELSE
535 ! MO's phase = -1
536 gs_mos%phases_virt(icol_local) = -1.0_dp
537 END IF
538 END IF
539 END DO
540 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
541 CALL cp_fm_release(work_fm_virt)
542 END IF !print_phases
543 CALL cp_fm_struct_release(ao_mo_virt_fm_struct) ! here after print_phases
544
545 CALL cp_fm_release(work_fm)
546
547 IF (do_eigen) THEN
548 CALL deallocate_mo_set(mos_extended)
549 DEALLOCATE (mos_extended)
550 END IF
551
552 CALL timestop(handle)
553
554 END SUBROUTINE tddfpt_init_ground_state_mos
555
556! **************************************************************************************************
557!> \brief Release molecular orbitals.
558!> \param gs_mos structure that holds occupied and virtual molecular orbitals
559!> \par History
560!> * 06.2016 created [Sergey Chulkov]
561! **************************************************************************************************
562 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos)
563 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos
564
565 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_ground_state_mos'
566
567 INTEGER :: handle
568
569 CALL timeset(routinen, handle)
570
571 IF (ALLOCATED(gs_mos%phases_occ)) &
572 DEALLOCATE (gs_mos%phases_occ)
573
574 IF (ALLOCATED(gs_mos%evals_virt)) &
575 DEALLOCATE (gs_mos%evals_virt)
576
577 IF (ALLOCATED(gs_mos%evals_occ)) &
578 DEALLOCATE (gs_mos%evals_occ)
579
580 IF (ALLOCATED(gs_mos%phases_virt)) &
581 DEALLOCATE (gs_mos%phases_virt)
582
583 IF (ALLOCATED(gs_mos%index_active)) &
584 DEALLOCATE (gs_mos%index_active)
585
586 IF (ASSOCIATED(gs_mos%evals_occ_matrix)) THEN
587 CALL cp_fm_release(gs_mos%evals_occ_matrix)
588 DEALLOCATE (gs_mos%evals_occ_matrix)
589 END IF
590
591 IF (ASSOCIATED(gs_mos%mos_virt)) THEN
592 CALL cp_fm_release(gs_mos%mos_virt)
593 DEALLOCATE (gs_mos%mos_virt)
594 END IF
595
596 IF (ASSOCIATED(gs_mos%mos_occ)) THEN
597 CALL cp_fm_release(gs_mos%mos_occ)
598 DEALLOCATE (gs_mos%mos_occ)
599 END IF
600
601 IF (ASSOCIATED(gs_mos%mos_active)) THEN
602 CALL cp_fm_release(gs_mos%mos_active)
603 DEALLOCATE (gs_mos%mos_active)
604 END IF
605
606 CALL timestop(handle)
607
608 END SUBROUTINE tddfpt_release_ground_state_mos
609
610! **************************************************************************************************
611!> \brief Callculate orbital corrected KS matrix for TDDFPT
612!> \param qs_env Quickstep environment
613!> \param gs_mos ...
614!> \param matrix_ks_oep ...
615! **************************************************************************************************
616 SUBROUTINE tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
617 TYPE(qs_environment_type), POINTER :: qs_env
618 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
619 POINTER :: gs_mos
620 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
621
622 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_oecorr'
623
624 INTEGER :: handle, iounit, ispin, nao, nmo_occ, &
625 nspins
626 LOGICAL :: do_hfx
627 TYPE(cp_blacs_env_type), POINTER :: blacs_env
628 TYPE(cp_fm_struct_type), POINTER :: ao_mo_occ_fm_struct, &
629 mo_occ_mo_occ_fm_struct
630 TYPE(cp_fm_type) :: work_fm
631 TYPE(cp_logger_type), POINTER :: logger
632 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
633 TYPE(dft_control_type), POINTER :: dft_control
634 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_empty, &
635 xc_fun_original
636 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
637
638 CALL timeset(routinen, handle)
639
640 NULLIFY (logger)
641 logger => cp_get_default_logger()
642 iounit = cp_logger_get_default_io_unit(logger)
643
644 CALL get_qs_env(qs_env, blacs_env=blacs_env, dft_control=dft_control, matrix_ks=matrix_ks)
645 tddfpt_control => dft_control%tddfpt2_control
646
647 ! obtain corrected KS-matrix
648 ! We should 'save' the energy values?
649 nspins = SIZE(gs_mos)
650 NULLIFY (matrix_ks_oep)
651 IF (tddfpt_control%oe_corr /= oe_none) THEN
652 IF (iounit > 0) THEN
653 WRITE (iounit, "(1X,A)") "", &
654 "-------------------------------------------------------------------------------", &
655 "- Orbital Eigenvalue Correction Started -", &
656 "-------------------------------------------------------------------------------"
657 END IF
658
659 CALL cp_warn(__location__, &
660 "Orbital energy correction potential is an experimental feature. "// &
661 "Use it with extreme care")
662
663 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
664 CALL section_vals_get(hfx_section, explicit=do_hfx)
665 IF (do_hfx) THEN
666 CALL cp_abort(__location__, &
667 "Implementation of orbital energy correction XC-potentials is "// &
668 "currently incompatible with exact-exchange functionals")
669 END IF
670
671 CALL dbcsr_allocate_matrix_set(matrix_ks_oep, nspins)
672 DO ispin = 1, nspins
673 CALL dbcsr_init_p(matrix_ks_oep(ispin)%matrix)
674 CALL dbcsr_copy(matrix_ks_oep(ispin)%matrix, matrix_ks(ispin)%matrix)
675 END DO
676
677 ! KS-matrix without XC-terms
678 xc_fun_original => section_vals_get_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL")
679 CALL section_vals_retain(xc_fun_original)
680 NULLIFY (xc_fun_empty)
681 CALL section_vals_create(xc_fun_empty, xc_fun_original%section)
682 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_empty)
683 CALL section_vals_release(xc_fun_empty)
684
685 IF (dft_control%qs_control%semi_empirical) THEN
686 cpabort("TDDFPT with SE not possible")
687 ELSEIF (dft_control%qs_control%dftb) THEN
688 cpabort("TDDFPT with DFTB not possible")
689 ELSEIF (dft_control%qs_control%xtb) THEN
690 CALL build_xtb_ks_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
691 ext_ks_matrix=matrix_ks_oep)
692 ELSE
693 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
694 ext_ks_matrix=matrix_ks_oep)
695 END IF
696
697 IF (tddfpt_control%oe_corr == oe_saop .OR. &
698 tddfpt_control%oe_corr == oe_lb .OR. &
699 tddfpt_control%oe_corr == oe_gllb) THEN
700 IF (iounit > 0) THEN
701 WRITE (iounit, "(T2,A)") " Orbital energy correction of SAOP type "
702 END IF
703 CALL add_saop_pot(matrix_ks_oep, qs_env, tddfpt_control%oe_corr)
704 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN
705 IF (iounit > 0) THEN
706 WRITE (iounit, "(T2,A,T71,F10.3)") &
707 " Virtual Orbital Eigenvalue Shift [eV] ", tddfpt_control%ev_shift*evolt
708 WRITE (iounit, "(T2,A,T71,F10.3)") &
709 " Open Shell Orbital Eigenvalue Shift [eV] ", tddfpt_control%eos_shift*evolt
710 END IF
711 CALL ev_shift_operator(qs_env, gs_mos, matrix_ks_oep, &
712 tddfpt_control%ev_shift, tddfpt_control%eos_shift)
713 ELSE
714 CALL cp_abort(__location__, &
715 "Unimplemented orbital energy correction potential")
716 END IF
717 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_original)
718 CALL section_vals_release(xc_fun_original)
719
720 ! compute 'evals_occ_matrix'
721 CALL dbcsr_get_info(matrix_ks(1)%matrix, nfullrows_total=nao)
722 NULLIFY (mo_occ_mo_occ_fm_struct)
723 DO ispin = 1, nspins
724 nmo_occ = SIZE(gs_mos(ispin)%evals_occ)
725 CALL cp_fm_struct_create(mo_occ_mo_occ_fm_struct, nrow_global=nmo_occ, ncol_global=nmo_occ, &
726 context=blacs_env)
727 ALLOCATE (gs_mos(ispin)%evals_occ_matrix)
728 CALL cp_fm_create(gs_mos(ispin)%evals_occ_matrix, mo_occ_mo_occ_fm_struct)
729 CALL cp_fm_struct_release(mo_occ_mo_occ_fm_struct)
730 ! work_fm is a temporary [nao x nmo_occ] matrix
731 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, &
732 context=blacs_env)
733 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
734 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
735 CALL cp_dbcsr_sm_fm_multiply(matrix_ks_oep(ispin)%matrix, gs_mos(ispin)%mos_occ, &
736 work_fm, ncol=nmo_occ, alpha=1.0_dp, beta=0.0_dp)
737 CALL parallel_gemm('T', 'N', nmo_occ, nmo_occ, nao, 1.0_dp, gs_mos(ispin)%mos_occ, work_fm, &
738 0.0_dp, gs_mos(ispin)%evals_occ_matrix)
739 CALL cp_fm_release(work_fm)
740 END DO
741 IF (iounit > 0) THEN
742 WRITE (iounit, "(1X,A)") &
743 "-------------------------------------------------------------------------------"
744 END IF
745
746 END IF
747
748 CALL timestop(handle)
749
750 END SUBROUTINE tddfpt_oecorr
751
752! **************************************************************************************************
753!> \brief Compute the number of possible singly excited states (occ -> virt)
754!> \param tddfpt_control ...
755!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
756!> \return the number of possible single excitations
757!> \par History
758!> * 01.2017 created [Sergey Chulkov]
759! **************************************************************************************************
760 PURE FUNCTION tddfpt_total_number_of_states(tddfpt_control, gs_mos) RESULT(nstates_total)
761 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
762 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
763 INTENT(in) :: gs_mos
764 INTEGER(kind=int_8) :: nstates_total
765
766 INTEGER :: ispin, nspins
767
768 nstates_total = 0
769 nspins = SIZE(gs_mos)
770
771 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
772 ! Total number of possible excitations for spin-conserving TDDFT
773 DO ispin = 1, nspins
774 nstates_total = nstates_total + &
775 gs_mos(ispin)%nmo_active* &
776 SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
777 END DO
778 ELSE
779 ! Total number of possible excitations for spin-flip TDDFT
780 nstates_total = gs_mos(1)%nmo_active* &
781 SIZE(gs_mos(2)%evals_virt, kind=int_8)
782 END IF
783 END FUNCTION tddfpt_total_number_of_states
784
785! **************************************************************************************************
786!> \brief Create a shift operator on virtual/open shell space
787!> Shift operator = Edelta*Q Q: projector on virtual space (1-PS)
788!> projector on open shell space PosS
789!> \param qs_env the qs_env that is perturbed by this p_env
790!> \param gs_mos ...
791!> \param matrix_ks ...
792!> \param ev_shift ...
793!> \param eos_shift ...
794!> \par History
795!> 02.04.2019 adapted for TDDFT use from p_env (JGH)
796!> \author JGH
797! **************************************************************************************************
798 SUBROUTINE ev_shift_operator(qs_env, gs_mos, matrix_ks, ev_shift, eos_shift)
799
800 TYPE(qs_environment_type), POINTER :: qs_env
801 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
802 POINTER :: gs_mos
803 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
804 REAL(kind=dp), INTENT(IN) :: ev_shift, eos_shift
805
806 CHARACTER(len=*), PARAMETER :: routinen = 'ev_shift_operator'
807
808 INTEGER :: handle, ispin, n_spins, na, nb, nhomo, &
809 nl, nos, nrow, nu, nvirt
810 TYPE(cp_fm_struct_type), POINTER :: fmstruct
811 TYPE(cp_fm_type) :: cmos, cvec
812 TYPE(cp_fm_type), POINTER :: coeff
813 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
814 TYPE(dbcsr_type), POINTER :: smat
815 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
816
817 CALL timeset(routinen, handle)
818
819 n_spins = SIZE(gs_mos)
820 cpassert(n_spins == SIZE(matrix_ks))
821
822 IF (eos_shift /= 0.0_dp .AND. n_spins > 1) THEN
823 cpabort("eos_shift not implemented")
824 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
825 smat => matrix_s(1)%matrix
826 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
827 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
828 nl = min(na, nb)
829 nu = max(na, nb)
830 ! open shell orbital shift
831 DO ispin = 1, n_spins
832 coeff => gs_mos(ispin)%mos_occ
833 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
834 IF (nhomo == nu) THEN
835 ! downshift with -eos_shift using occupied orbitals
836 nos = nu - nl
837 CALL cp_fm_create(cmos, fmstruct)
838 CALL cp_fm_get_info(coeff, nrow_global=nrow)
839 CALL cp_fm_to_fm_submat(coeff, cmos, nrow, nos, 1, nl + 1, 1, 1)
840 CALL cp_fm_create(cvec, fmstruct)
841 CALL cp_dbcsr_sm_fm_multiply(smat, cmos, cvec, nos, 1.0_dp, 0.0_dp)
842 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
843 alpha=-eos_shift, keep_sparsity=.true.)
844 CALL cp_fm_release(cmos)
845 CALL cp_fm_release(cvec)
846 ELSE
847 ! upshift with eos_shift using virtual orbitals
848 coeff => gs_mos(ispin)%mos_virt
849 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
850 nos = nu - nhomo
851 cpassert(nvirt >= nos)
852 CALL cp_fm_create(cvec, fmstruct)
853 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
854 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
855 alpha=eos_shift, keep_sparsity=.true.)
856 CALL cp_fm_release(cvec)
857 END IF
858 END DO
859 ! virtual shift
860 IF (ev_shift /= 0.0_dp) THEN
861 DO ispin = 1, n_spins
862 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
863 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
864 coeff => gs_mos(ispin)%mos_occ
865 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
866 CALL cp_fm_create(cvec, fmstruct)
867 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
868 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
869 alpha=-ev_shift, keep_sparsity=.true.)
870 CALL cp_fm_release(cvec)
871 IF (nhomo < nu) THEN
872 nos = nu - nhomo
873 coeff => gs_mos(ispin)%mos_virt
874 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
875 cpassert(nvirt >= nos)
876 CALL cp_fm_create(cvec, fmstruct)
877 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
878 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
879 alpha=-ev_shift, keep_sparsity=.true.)
880 CALL cp_fm_release(cvec)
881 END IF
882 END DO
883 END IF
884 ELSE
885 ! virtual shift
886 IF (ev_shift /= 0.0_dp) THEN
887 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
888 smat => matrix_s(1)%matrix
889 DO ispin = 1, n_spins
890 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
891 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
892 coeff => gs_mos(ispin)%mos_occ
893 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
894 CALL cp_fm_create(cvec, fmstruct)
895 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
896 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
897 alpha=-ev_shift, keep_sparsity=.true.)
898 CALL cp_fm_release(cvec)
899 END DO
900 END IF
901 END IF
902 ! set eigenvalues
903 IF (eos_shift == 0.0_dp .OR. n_spins == 1) THEN
904 DO ispin = 1, n_spins
905 IF (ALLOCATED(gs_mos(ispin)%evals_virt)) THEN
906 gs_mos(ispin)%evals_virt(:) = gs_mos(ispin)%evals_virt(:) + ev_shift
907 END IF
908 END DO
909 ELSE
910 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
911 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
912 nl = min(na, nb)
913 nu = max(na, nb)
914 nos = nu - nl
915 IF (na == nu) THEN
916 IF (ALLOCATED(gs_mos(1)%evals_occ)) THEN
917 gs_mos(1)%evals_occ(nl + 1:nu) = gs_mos(1)%evals_occ(nl + 1:nu) - eos_shift
918 END IF
919 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
920 gs_mos(1)%evals_virt(:) = gs_mos(1)%evals_virt(:) + ev_shift
921 END IF
922 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
923 gs_mos(2)%evals_virt(1:nos) = gs_mos(2)%evals_virt(1:nos) + eos_shift
924 gs_mos(2)%evals_virt(nos + 1:) = gs_mos(2)%evals_virt(nos + 1:) + ev_shift
925 END IF
926 ELSE
927 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
928 gs_mos(1)%evals_virt(1:nos) = gs_mos(1)%evals_virt(1:nos) + eos_shift
929 gs_mos(1)%evals_virt(nos + 1:) = gs_mos(1)%evals_virt(nos + 1:) + ev_shift
930 END IF
931 IF (ALLOCATED(gs_mos(2)%evals_occ)) THEN
932 gs_mos(2)%evals_occ(nl + 1:nu) = gs_mos(2)%evals_occ(nl + 1:nu) - eos_shift
933 END IF
934 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
935 gs_mos(2)%evals_virt(:) = gs_mos(2)%evals_virt(:) + ev_shift
936 END IF
937 END IF
938 END IF
939
940 CALL timestop(handle)
941
942 END SUBROUTINE ev_shift_operator
943
944! **************************************************************************************************
945!> \brief Generate missed guess vectors.
946!> \param evects guess vectors distributed across all processors (initialised on exit)
947!> \param evals guessed transition energies (initialised on exit)
948!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
949!> \param log_unit output unit
950!> \param tddfpt_control ...
951!> \param fm_pool_ao_mo_active ...
952!> \param qs_env ...
953!> \param nspins ...
954!> \par History
955!> * 05.2016 created as tddfpt_guess() [Sergey Chulkov]
956!> * 06.2016 renamed, altered prototype, supports spin-polarised density [Sergey Chulkov]
957!> * 01.2017 simplified prototype, do not compute all possible singly-excited states
958!> [Sergey Chulkov]
959!> \note \parblock
960!> Based on the subroutine co_initial_guess() which was originally created by
961!> Thomas Chassaing on 06.2003.
962!>
963!> Only not associated guess vectors 'evects(spin, state)%matrix' are allocated and
964!> initialised; associated vectors assumed to be initialised elsewhere (e.g. using
965!> a restart file).
966!> \endparblock
967! **************************************************************************************************
968 SUBROUTINE tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, &
969 fm_pool_ao_mo_active, qs_env, nspins)
970 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: evects
971 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: evals
972 INTEGER, INTENT(in) :: nspins
973 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
974 TYPE(cp_fm_pool_p_type), DIMENSION(:), INTENT(in) :: fm_pool_ao_mo_active
975 TYPE(tddfpt2_control_type), INTENT(in), POINTER :: tddfpt_control
976 INTEGER, INTENT(in) :: log_unit
977 TYPE(tddfpt_ground_state_mos), DIMENSION(nspins), &
978 INTENT(in) :: gs_mos
979
980 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_guess_vectors'
981
982 CHARACTER(len=5) :: spin_label1, spin_label2
983 INTEGER :: handle, i, imo_occ, imo_virt, ind, ispin, istate, j, jspin, k, no, nstates, &
984 nstates_occ_virt_alpha, nstates_selected, nv, spin1, spin2
985 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
986 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: reverse_index
987 INTEGER, DIMENSION(maxspins) :: nmo, nmo_occ_avail, nmo_occ_selected, &
988 nmo_virt_selected
989 REAL(kind=dp) :: e_occ
990 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_virt_minus_occ, ev_occ, ev_virt
991 TYPE(excited_energy_type), POINTER :: ex_env
992
993 CALL timeset(routinen, handle)
994
995 nstates = SIZE(evects, 2)
996
997 IF (debug_this_module) THEN
998 cpassert(nstates > 0)
999 cpassert(nspins == 1 .OR. nspins == 2)
1000 END IF
1001
1002 NULLIFY (ex_env)
1003 CALL get_qs_env(qs_env, exstate_env=ex_env)
1004
1005 DO ispin = 1, nspins
1006 ! number of occupied orbitals for each spin component
1007 nmo_occ_avail(ispin) = gs_mos(ispin)%nmo_active
1008 nmo(ispin) = gs_mos(ispin)%nmo_occ
1009 ! number of occupied and virtual orbitals which can potentially
1010 ! contribute to the excited states in question.
1011 nmo_occ_selected(ispin) = min(nmo_occ_avail(ispin), nstates)
1012 nmo_virt_selected(ispin) = min(SIZE(gs_mos(ispin)%evals_virt), nstates)
1013 END DO
1014
1015 ! TO DO: the variable 'nstates_selected' should probably be declared as INTEGER(kind=int_8),
1016 ! however we need a special version of the subroutine sort() in order to do so
1017 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1018 nstates_selected = dot_product(nmo_occ_selected(1:nspins), nmo_virt_selected(1:nspins))
1019 ELSE
1020 nstates_selected = nmo_occ_selected(1)*nmo_virt_selected(2)
1021 END IF
1022
1023 ALLOCATE (inds(nstates_selected))
1024 ALLOCATE (e_virt_minus_occ(nstates_selected))
1025
1026 istate = 0
1027 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1028 ! Guess for spin-conserving TDDFT
1029 DO ispin = 1, nspins
1030 no = nmo_occ_selected(ispin)
1031 nv = nmo_virt_selected(ispin)
1032 ALLOCATE (ev_virt(nv), ev_occ(no))
1033 ! if do_bse and do_gw, take gw zeroth order
1034 IF (tddfpt_control%do_bse) THEN
1035 ev_virt(1:nv) = ex_env%gw_eigen(nmo(ispin) + 1:nmo(ispin) + nv)
1036 DO i = 1, no
1037 j = nmo_occ_avail(ispin) - i + 1
1038 k = gs_mos(ispin)%index_active(j)
1039 ev_occ(i) = ex_env%gw_eigen(k)
1040 END DO
1041 ELSE
1042 ev_virt(1:nv) = gs_mos(ispin)%evals_virt(1:nv)
1043 DO i = 1, no
1044 j = nmo_occ_avail(ispin) - i + 1
1045 k = gs_mos(ispin)%index_active(j)
1046 ev_occ(i) = gs_mos(ispin)%evals_occ(k)
1047 END DO
1048 END IF
1049
1050 DO imo_occ = 1, nmo_occ_selected(ispin)
1051 ! Here imo_occ enumerate Occupied orbitals in inverse order (from the last to the first element)
1052 e_occ = ev_occ(imo_occ)
1053 !
1054 DO imo_virt = 1, nmo_virt_selected(ispin)
1055 istate = istate + 1
1056 e_virt_minus_occ(istate) = ev_virt(imo_virt) - e_occ
1057 END DO
1058 END DO
1059
1060 DEALLOCATE (ev_virt, ev_occ)
1061 END DO
1062 ELSE
1063 ! Guess for spin-flip TDDFT
1064 DO imo_occ = 1, nmo_occ_selected(1)
1065 ! Here imo_occ enumerate alpha Occupied orbitals in inverse order (from the last to the first element)
1066 i = gs_mos(1)%nmo_active - imo_occ + 1
1067 k = gs_mos(1)%index_active(i)
1068 e_occ = gs_mos(1)%evals_occ(k)
1069
1070 DO imo_virt = 1, nmo_virt_selected(2)
1071 istate = istate + 1
1072 e_virt_minus_occ(istate) = gs_mos(2)%evals_virt(imo_virt) - e_occ
1073 END DO
1074 END DO
1075 END IF
1076
1077 IF (debug_this_module) THEN
1078 cpassert(istate == nstates_selected)
1079 END IF
1080
1081 CALL sort(e_virt_minus_occ, nstates_selected, inds)
1082
1083 ! Labels and spin component for closed-shell
1084 IF (nspins == 1) THEN
1085 spin1 = 1
1086 spin2 = spin1
1087 spin_label1 = ' '
1088 spin_label2 = spin_label1
1089 ! Labels and spin component for spin-flip excitations
1090 ELSE IF (tddfpt_control%spinflip /= no_sf_tddfpt) THEN
1091 spin1 = 1
1092 spin2 = 2
1093 spin_label1 = '(alp)'
1094 spin_label2 = '(bet)'
1095 END IF
1096
1097 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1098 ! Calculate maximum number of alpha excitations
1099 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(1)
1100 ELSE
1101 ! Calculate maximum number of spin-flip excitations
1102 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(2)
1103 END IF
1104 IF (log_unit > 0) THEN
1105 WRITE (log_unit, "(1X,A)") "", &
1106 "-------------------------------------------------------------------------------", &
1107 "- TDDFPT Initial Guess -", &
1108 "-------------------------------------------------------------------------------"
1109 WRITE (log_unit, '(T11,A)') "State Occupied -> Virtual Excitation"
1110 WRITE (log_unit, '(T11,A)') "number orbital orbital energy (eV)"
1111 WRITE (log_unit, '(1X,79("-"))')
1112 END IF
1113
1114 i = maxval(nmo(:))
1115 ALLOCATE (reverse_index(i, nspins))
1116 reverse_index = 0
1117 DO ispin = 1, nspins
1118 DO i = 1, SIZE(gs_mos(ispin)%index_active)
1119 j = gs_mos(ispin)%index_active(i)
1120 reverse_index(j, ispin) = i
1121 END DO
1122 END DO
1123
1124 DO istate = 1, nstates
1125 IF (ASSOCIATED(evects(1, istate)%matrix_struct)) THEN
1126 ! Initial guess vector read from restart file
1127 IF (log_unit > 0) &
1128 WRITE (log_unit, '(T7,I8,T28,A19,T60,F14.5)') &
1129 istate, "*** restarted ***", evals(istate)*evolt
1130 ELSE
1131 ! New initial guess vector
1132 !
1133 ! Index of excited state - 1
1134 ind = inds(istate) - 1
1135
1136 ! Labels and spin component for open-shell spin-conserving excitations
1137 IF ((nspins > 1) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1138 IF (ind < nstates_occ_virt_alpha) THEN
1139 spin1 = 1
1140 spin2 = 1
1141 spin_label1 = '(alp)'
1142 spin_label2 = '(alp)'
1143 ELSE
1144 ind = ind - nstates_occ_virt_alpha
1145 spin1 = 2
1146 spin2 = 2
1147 spin_label1 = '(bet)'
1148 spin_label2 = '(bet)'
1149 END IF
1150 END IF
1151
1152 ! Recover index of occupied MO (imo_occ) and unoccupied MO (imo_virt)
1153 ! associated to the excited state index (ind+1)
1154 i = ind/nmo_virt_selected(spin2) + 1
1155 j = nmo_occ_avail(spin1) - i + 1
1156 imo_occ = gs_mos(spin1)%index_active(j)
1157 imo_virt = mod(ind, nmo_virt_selected(spin2)) + 1
1158 ! Assign initial guess for excitation energy
1159 evals(istate) = e_virt_minus_occ(istate)
1160
1161 IF (log_unit > 0) &
1162 WRITE (log_unit, '(T7,I8,T24,I8,T37,A5,T45,I8,T54,A5,T60,F14.5)') &
1163 istate, imo_occ, spin_label1, nmo(spin2) + imo_virt, spin_label2, e_virt_minus_occ(istate)*evolt
1164
1165 DO jspin = 1, SIZE(evects, 1)
1166 ! .NOT. ASSOCIATED(evects(jspin, istate)%matrix_struct))
1167 CALL fm_pool_create_fm(fm_pool_ao_mo_active(jspin)%pool, evects(jspin, istate))
1168 CALL cp_fm_set_all(evects(jspin, istate), 0.0_dp)
1169
1170 IF (jspin == spin1) THEN
1171 ! Half transform excitation vector to ao space:
1172 ! evects_mi = c_ma*X_ai
1173 i = reverse_index(imo_occ, spin1)
1174 CALL cp_fm_to_fm(gs_mos(spin2)%mos_virt, evects(spin1, istate), &
1175 ncol=1, source_start=imo_virt, target_start=i)
1176 END IF
1177 END DO
1178 END IF
1179 END DO
1180
1181 DEALLOCATE (reverse_index)
1182
1183 IF (log_unit > 0) THEN
1184 WRITE (log_unit, '(/,T7,A,T50,I24)') 'Number of active states:', &
1185 tddfpt_total_number_of_states(tddfpt_control, gs_mos)
1186 WRITE (log_unit, "(1X,A)") &
1187 "-------------------------------------------------------------------------------"
1188 END IF
1189
1190 DEALLOCATE (e_virt_minus_occ)
1191 DEALLOCATE (inds)
1192
1193 CALL timestop(handle)
1194
1195 END SUBROUTINE tddfpt_guess_vectors
1196
1197END MODULE qs_tddfpt2_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
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_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_triangular_invert
subroutine, public cp_fm_triangular_invert(matrix_a, uplo_tr)
inverts a triangular matrix
Definition cp_fm_basic_linalg.F:2249
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:63
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_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_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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1550
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:556
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_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:591
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:196
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:196
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:196
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:591
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:591
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:196
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:591
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:588
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:591
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_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition input_section_types.F:608
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:638
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition input_section_types.F:1705
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
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
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, mimic, 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:528
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix, ext_xc_section)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:179
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:578
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:399
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:246
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_scf_post_gpw
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_scf_post_gpw.F:15
qs_scf_post_gpw::make_lumo_gpw
subroutine, public make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
Gets the lumos, and eigenvalues for the lumos.
Definition qs_scf_post_gpw.F:1147
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:51
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_tddfpt2_utils
Definition qs_tddfpt2_utils.F:8
qs_tddfpt2_utils::tddfpt_release_ground_state_mos
subroutine, public tddfpt_release_ground_state_mos(gs_mos)
Release molecular orbitals.
Definition qs_tddfpt2_utils.F:563
qs_tddfpt2_utils::tddfpt_init_ground_state_mos
subroutine, public tddfpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, mos_virt, evals_virt, qs_env)
Generate all virtual molecular orbitals for a given spin by diagonalising the corresponding Kohn-Sham...
Definition qs_tddfpt2_utils.F:249
qs_tddfpt2_utils::tddfpt_oecorr
subroutine, public tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
Callculate orbital corrected KS matrix for TDDFPT.
Definition qs_tddfpt2_utils.F:617
qs_tddfpt2_utils::tddfpt_guess_vectors
subroutine, public tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, fm_pool_ao_mo_active, qs_env, nspins)
Generate missed guess vectors.
Definition qs_tddfpt2_utils.F:970
qs_tddfpt2_utils::tddfpt_init_mos
subroutine, public tddfpt_init_mos(qs_env, gs_mos, iounit)
Prepare MOs for TDDFPT Calculations.
Definition qs_tddfpt2_utils.F:104
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:761
util
All kind of helpful little routines.
Definition util.F:14
xc_pot_saop
Calculate the saop potential.
Definition xc_pot_saop.F:11
xc_pot_saop::add_saop_pot
subroutine, public add_saop_pot(ks_matrix, qs_env, oe_corr)
...
Definition xc_pot_saop.F:126
xtb_ks_matrix
Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_ks_matrix.F:15
xtb_ks_matrix::build_xtb_ks_matrix
subroutine, public build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition xtb_ks_matrix.F:73
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
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::dft_control_type
Definition cp_control_types.F:628
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:507
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_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
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:115
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
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
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:729
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85