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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 2000-2024 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_operations, ONLY: copy_dbcsr_to_fm,&
15 cp_dbcsr_plus_fm_fm_t,&
16 cp_dbcsr_sm_fm_multiply,&
17 dbcsr_allocate_matrix_set
18 USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
19 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
20 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
21 cp_fm_struct_p_type,&
22 cp_fm_struct_release,&
23 cp_fm_struct_type
24 USE cp_fm_types, ONLY: cp_fm_create,&
25 cp_fm_get_info,&
26 cp_fm_release,&
27 cp_fm_set_all,&
28 cp_fm_to_fm,&
29 cp_fm_to_fm_submat,&
30 cp_fm_type
31 USE cp_log_handling, ONLY: cp_get_default_logger,&
32 cp_logger_get_default_io_unit,&
33 cp_logger_type
34 USE dbcsr_api, ONLY: dbcsr_add,&
35 dbcsr_copy,&
36 dbcsr_get_info,&
37 dbcsr_init_p,&
38 dbcsr_p_type,&
39 dbcsr_type
40 USE input_constants, ONLY: &
41 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_restore, oe_gllb, oe_lb, oe_none, &
42 oe_saop, oe_shift
43 USE input_section_types, ONLY: section_vals_create,&
44 section_vals_get,&
45 section_vals_get_subs_vals,&
46 section_vals_release,&
47 section_vals_retain,&
48 section_vals_set_subs_vals,&
49 section_vals_type,&
50 section_vals_val_get
51 USE kinds, ONLY: dp,&
52 int_8
53 USE message_passing, ONLY: mp_para_env_type
54 USE parallel_gemm_api, ONLY: parallel_gemm
55 USE physcon, ONLY: evolt
56 USE qs_environment_types, ONLY: get_qs_env,&
57 qs_environment_type
58 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
59 USE qs_mo_types, ONLY: allocate_mo_set,&
60 deallocate_mo_set,&
61 get_mo_set,&
62 init_mo_set,&
63 mo_set_type
64 USE qs_scf_methods, ONLY: eigensolver
65 USE qs_scf_post_gpw, ONLY: make_lumo_gpw
66 USE qs_scf_types, ONLY: ot_method_nr,&
67 qs_scf_env_type
68 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
69 USE util, ONLY: sort
70 USE xc_pot_saop, ONLY: add_saop_pot
71 USE xtb_matrices, ONLY: build_xtb_ks_matrix
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75
76 PRIVATE
77
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_utils'
79
80 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
81 ! number of first derivative components (3: d/dx, d/dy, d/dz)
82 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
83 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
84
85 PUBLIC :: tddfpt_init_ground_state_mos, tddfpt_release_ground_state_mos
86 PUBLIC :: tddfpt_guess_vectors, tddfpt_init_mos, tddfpt_oecorr
87 PUBLIC :: tddfpt_total_number_of_states
88
89! **************************************************************************************************
90
91CONTAINS
92
93! **************************************************************************************************
94!> \brief Prepare MOs for TDDFPT Calculations
95!> \param qs_env Quickstep environment
96!> \param gs_mos ...
97!> \param iounit ...
98! **************************************************************************************************
99 SUBROUTINE tddfpt_init_mos(qs_env, gs_mos, iounit)
100 TYPE(qs_environment_type), POINTER :: qs_env
101 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
102 POINTER :: gs_mos
103 INTEGER, INTENT(IN) :: iounit
104
105 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_mos'
106
107 INTEGER :: handle, ispin, nmo_avail, nmo_occ, &
108 nmo_virt, nspins
109 INTEGER, DIMENSION(2, 2) :: moc, mvt
110 LOGICAL :: print_virtuals_newtonx
111 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt_spin
112 TYPE(cell_type), POINTER :: cell
113 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: evals_virt
114 TYPE(cp_blacs_env_type), POINTER :: blacs_env
115 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
116 TARGET :: mos_virt
117 TYPE(cp_fm_type), POINTER :: mos_virt_spin
118 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
119 TYPE(dft_control_type), POINTER :: dft_control
120 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
121 TYPE(qs_scf_env_type), POINTER :: scf_env
122 TYPE(section_vals_type), POINTER :: print_section
123 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
124
125 CALL timeset(routinen, handle)
126
127 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, dft_control=dft_control, &
128 matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, scf_env=scf_env)
129 tddfpt_control => dft_control%tddfpt2_control
130
131 cpassert(.NOT. ASSOCIATED(gs_mos))
132 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
133 nspins = dft_control%nspins
134 ALLOCATE (gs_mos(nspins))
135
136 ! check if virtuals should be constructed for NAMD interface with NEWTONX
137 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
138 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_VIRTUALS", l_val=print_virtuals_newtonx)
139
140 ! when the number of unoccupied orbitals is limited and OT has been used
141 ! for the ground-state DFT calculation,
142 ! compute the missing unoccupied orbitals using OT as well.
143 NULLIFY (evals_virt, evals_virt_spin, mos_virt_spin)
144 IF (ASSOCIATED(scf_env)) THEN
145 IF ((scf_env%method == ot_method_nr .AND. tddfpt_control%nlumo > 0) .OR. &
146 (scf_env%method == ot_method_nr .AND. print_virtuals_newtonx)) THEN
147 ! As OT with ADDED_MOS/=0 is currently not implemented, the following block is equivalent to:
148 ! nmo_virt = tddfpt_control%nlumo
149 ! number of already computed unoccupied orbitals (added_mos) .
150 nmo_virt = huge(0)
151 DO ispin = 1, nspins
152 CALL get_mo_set(mos(ispin), nmo=nmo_avail, homo=nmo_occ)
153 nmo_virt = min(nmo_virt, nmo_avail - nmo_occ)
154 END DO
155 ! number of unoccupied orbitals to compute
156 nmo_virt = tddfpt_control%nlumo - nmo_virt
157 IF (.NOT. print_virtuals_newtonx) THEN
158 IF (nmo_virt > 0) THEN
159 ALLOCATE (evals_virt(nspins), mos_virt(nspins))
160 ! the number of actually computed unoccupied orbitals will be stored as 'nmo_avail'
161 CALL make_lumo_gpw(qs_env, scf_env, mos_virt, evals_virt, nmo_virt, nmo_avail)
162 END IF
163 END IF
164 END IF
165 END IF
166
167 DO ispin = 1, nspins
168 IF (ASSOCIATED(evals_virt)) THEN
169 evals_virt_spin => evals_virt(ispin)%array
170 ELSE
171 NULLIFY (evals_virt_spin)
172 END IF
173 IF (ALLOCATED(mos_virt)) THEN
174 mos_virt_spin => mos_virt(ispin)
175 ELSE
176 NULLIFY (mos_virt_spin)
177 END IF
178 CALL tddfpt_init_ground_state_mos(gs_mos=gs_mos(ispin), mo_set=mos(ispin), &
179 nlumo=tddfpt_control%nlumo, &
180 blacs_env=blacs_env, cholesky_method=cholesky_restore, &
181 matrix_ks=matrix_ks(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
182 mos_virt=mos_virt_spin, evals_virt=evals_virt_spin, &
183 qs_env=qs_env)
184 END DO
185
186 moc = 0
187 mvt = 0
188 DO ispin = 1, nspins
189 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=moc(1, ispin), ncol_global=moc(2, ispin))
190 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, nrow_global=mvt(1, ispin), ncol_global=mvt(2, ispin))
191 END DO
192 IF (iounit > 0) THEN
193 WRITE (iounit, "(T2,A,T36,A)") "TDDFPT| Molecular Orbitals:", &
194 " Spin AOs Occ Virt Total"
195 DO ispin = 1, nspins
196 WRITE (iounit, "(T2,A,T37,I4,4I10)") "TDDFPT| ", ispin, moc(1, ispin), moc(2, ispin), &
197 mvt(2, ispin), moc(2, ispin) + mvt(2, ispin)
198 END DO
199 END IF
200
201 IF (ASSOCIATED(evals_virt)) THEN
202 DO ispin = 1, SIZE(evals_virt)
203 IF (ASSOCIATED(evals_virt(ispin)%array)) DEALLOCATE (evals_virt(ispin)%array)
204 END DO
205 DEALLOCATE (evals_virt)
206 END IF
207
208 CALL cp_fm_release(mos_virt)
209
210 CALL timestop(handle)
211
212 END SUBROUTINE tddfpt_init_mos
213
214! **************************************************************************************************
215!> \brief Generate all virtual molecular orbitals for a given spin by diagonalising
216!> the corresponding Kohn-Sham matrix.
217!> \param gs_mos structure to store occupied and virtual molecular orbitals
218!> (allocated and initialised on exit)
219!> \param mo_set ground state molecular orbitals for a given spin
220!> \param nlumo number of unoccupied states to consider (-1 means all states)
221!> \param blacs_env BLACS parallel environment
222!> \param cholesky_method Cholesky method to compute the inverse overlap matrix
223!> \param matrix_ks Kohn-Sham matrix for a given spin
224!> \param matrix_s overlap matrix
225!> \param mos_virt precomputed (OT) expansion coefficients of virtual molecular orbitals
226!> (in addition to the ADDED_MOS, if present). NULL when no OT is in use.
227!> \param evals_virt orbital energies of precomputed (OT) virtual molecular orbitals.
228!> NULL when no OT is in use.
229!> \param qs_env ...
230!> \par History
231!> * 05.2016 created as tddfpt_lumos() [Sergey Chulkov]
232!> * 06.2016 renamed, altered prototype [Sergey Chulkov]
233!> * 04.2019 limit the number of unoccupied states, orbital energy correction [Sergey Chulkov]
234! **************************************************************************************************
235 SUBROUTINE tddfpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, &
236 mos_virt, evals_virt, qs_env)
237 TYPE(tddfpt_ground_state_mos) :: gs_mos
238 TYPE(mo_set_type), INTENT(IN) :: mo_set
239 INTEGER, INTENT(in) :: nlumo
240 TYPE(cp_blacs_env_type), POINTER :: blacs_env
241 INTEGER, INTENT(in) :: cholesky_method
242 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
243 TYPE(cp_fm_type), INTENT(IN), POINTER :: mos_virt
244 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt
245 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
246
247 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_ground_state_mos'
248 REAL(kind=dp), PARAMETER :: eps_dp = epsilon(0.0_dp)
249
250 INTEGER :: cholesky_method_inout, handle, icol_global, icol_local, imo, iounit, irow_global, &
251 irow_local, nao, ncol_local, nelectrons, nmo_occ, nmo_scf, nmo_virt, nrow_local, sign_int
252 INTEGER, ALLOCATABLE, DIMENSION(:) :: minrow_neg_array, minrow_pos_array, &
253 sum_sign_array
254 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
255 LOGICAL :: do_eigen, print_phases
256 REAL(kind=dp) :: element, maxocc
257 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
258 POINTER :: my_block
259 REAL(kind=dp), DIMENSION(:), POINTER :: mo_evals_extended, mo_occ_extended, &
260 mo_occ_scf
261 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct, ao_mo_occ_fm_struct, &
262 ao_mo_virt_fm_struct, wfn_fm_struct
263 TYPE(cp_fm_type) :: matrix_ks_fm, ortho_fm, work_fm, &
264 work_fm_virt
265 TYPE(cp_fm_type), POINTER :: mo_coeff_extended
266 TYPE(cp_logger_type), POINTER :: logger
267 TYPE(mo_set_type), POINTER :: mos_extended
268 TYPE(mp_para_env_type), POINTER :: para_env
269 TYPE(section_vals_type), POINTER :: print_section
270
271 CALL timeset(routinen, handle)
272
273 NULLIFY (logger)
274 logger => cp_get_default_logger()
275 iounit = cp_logger_get_default_io_unit(logger)
276
277 CALL blacs_env%get(para_env=para_env)
278
279 CALL get_mo_set(mo_set, nao=nao, nmo=nmo_scf, homo=nmo_occ, maxocc=maxocc, &
280 nelectron=nelectrons, occupation_numbers=mo_occ_scf)
281
282 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
283 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_PHASES", l_val=print_phases)
284
285 nmo_virt = nao - nmo_occ
286 IF (nlumo >= 0) &
287 nmo_virt = min(nmo_virt, nlumo)
288
289 IF (nmo_virt <= 0) &
290 CALL cp_abort(__location__, &
291 'At least one unoccupied molecular orbital is required to calculate excited states.')
292
293 do_eigen = .false.
294 ! diagonalise the Kohn-Sham matrix one more time if the number of available unoccupied states are too small
295 IF (ASSOCIATED(evals_virt)) THEN
296 cpassert(ASSOCIATED(mos_virt))
297 IF (nmo_virt > nmo_scf - nmo_occ + SIZE(evals_virt)) do_eigen = .true.
298 ELSE
299 IF (nmo_virt > nmo_scf - nmo_occ) do_eigen = .true.
300 END IF
301
302 ! ++ allocate storage space for gs_mos
303 NULLIFY (ao_mo_occ_fm_struct, ao_mo_virt_fm_struct)
304 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
305 CALL cp_fm_struct_create(ao_mo_virt_fm_struct, nrow_global=nao, ncol_global=nmo_virt, context=blacs_env)
306
307 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
308 ALLOCATE (gs_mos%mos_occ, gs_mos%mos_virt)
309 CALL cp_fm_create(gs_mos%mos_occ, ao_mo_occ_fm_struct)
310 CALL cp_fm_create(gs_mos%mos_virt, ao_mo_virt_fm_struct)
311
312 ALLOCATE (gs_mos%evals_occ(nmo_occ))
313 ALLOCATE (gs_mos%evals_virt(nmo_virt))
314 ALLOCATE (gs_mos%phases_occ(nmo_occ))
315 ALLOCATE (gs_mos%phases_virt(nmo_virt))
316
317 ! ++ nullify pointers
318 NULLIFY (ao_ao_fm_struct, wfn_fm_struct)
319 NULLIFY (mos_extended, mo_coeff_extended, mo_evals_extended, mo_occ_extended)
320 CALL cp_fm_struct_create(ao_ao_fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
321
322 IF (do_eigen) THEN
323 ! ++ set of molecular orbitals
324 CALL cp_fm_struct_create(wfn_fm_struct, nrow_global=nao, ncol_global=nmo_occ + nmo_virt, context=blacs_env)
325 ALLOCATE (mos_extended)
326 CALL allocate_mo_set(mos_extended, nao, nmo_occ + nmo_virt, nelectrons, &
327 REAL(nelectrons, dp), maxocc, flexible_electron_count=0.0_dp)
328 CALL init_mo_set(mos_extended, fm_struct=wfn_fm_struct, name="mos-extended")
329 CALL cp_fm_struct_release(wfn_fm_struct)
330 CALL get_mo_set(mos_extended, mo_coeff=mo_coeff_extended, &
331 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
332
333 ! use the explicit loop in order to avoid temporary arrays.
334 !
335 ! The assignment statement : mo_occ_extended(1:nmo_scf) = mo_occ_scf(1:nmo_scf)
336 ! implies temporary arrays as a compiler does not know in advance that the pointers
337 ! on both sides of the statement point to non-overlapped memory regions
338 DO imo = 1, nmo_scf
339 mo_occ_extended(imo) = mo_occ_scf(imo)
340 END DO
341 mo_occ_extended(nmo_scf + 1:) = 0.0_dp
342
343 ! ++ allocate temporary matrices
344 CALL cp_fm_create(matrix_ks_fm, ao_ao_fm_struct)
345 CALL cp_fm_create(ortho_fm, ao_ao_fm_struct)
346 CALL cp_fm_create(work_fm, ao_ao_fm_struct)
347 CALL cp_fm_struct_release(ao_ao_fm_struct)
348
349 ! some stuff from the subroutine general_eigenproblem()
350 CALL copy_dbcsr_to_fm(matrix_s, ortho_fm)
351 CALL copy_dbcsr_to_fm(matrix_ks, matrix_ks_fm)
352
353 IF (cholesky_method == cholesky_dbcsr) THEN
354 cpabort('CHOLESKY DBCSR_INVERSE is not implemented in TDDFT.')
355 ELSE IF (cholesky_method == cholesky_off) THEN
356 cpabort('CHOLESKY OFF is not implemented in TDDFT.')
357 ELSE
358 CALL cp_fm_cholesky_decompose(ortho_fm)
359 IF (cholesky_method == cholesky_inverse) THEN
360 CALL cp_fm_triangular_invert(ortho_fm)
361 END IF
362
363 ! need to store 'cholesky_method' in a temporary variable, as the subroutine eigensolver()
364 ! will update this variable
365 cholesky_method_inout = cholesky_method
366 CALL eigensolver(matrix_ks_fm=matrix_ks_fm, mo_set=mos_extended, ortho=ortho_fm, &
367 work=work_fm, cholesky_method=cholesky_method_inout, &
368 do_level_shift=.false., level_shift=0.0_dp, use_jacobi=.false.)
369 END IF
370
371 ! -- clean up needless matrices
372 CALL cp_fm_release(work_fm)
373 CALL cp_fm_release(ortho_fm)
374 CALL cp_fm_release(matrix_ks_fm)
375 ELSE
376 CALL get_mo_set(mo_set, mo_coeff=mo_coeff_extended, &
377 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
378 END IF
379
380 ! compute the phase of molecular orbitals;
381 ! matrix work_fm holds occupied molecular orbital coefficients distributed among all the processors
382 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
383 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
384 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
385
386 CALL cp_fm_to_fm(mo_coeff_extended, work_fm, ncol=nmo_occ, source_start=1, target_start=1)
387 CALL cp_fm_get_info(work_fm, nrow_local=nrow_local, ncol_local=ncol_local, &
388 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
389
390 ALLOCATE (minrow_neg_array(nmo_occ), minrow_pos_array(nmo_occ), sum_sign_array(nmo_occ))
391 minrow_neg_array(:) = nao
392 minrow_pos_array(:) = nao
393 sum_sign_array(:) = 0
394 DO icol_local = 1, ncol_local
395 icol_global = col_indices(icol_local)
396
397 DO irow_local = 1, nrow_local
398 element = my_block(irow_local, icol_local)
399
400 sign_int = 0
401 IF (element >= eps_dp) THEN
402 sign_int = 1
403 ELSE IF (element <= -eps_dp) THEN
404 sign_int = -1
405 END IF
406
407 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
408
409 irow_global = row_indices(irow_local)
410 IF (sign_int > 0) THEN
411 IF (minrow_pos_array(icol_global) > irow_global) &
412 minrow_pos_array(icol_global) = irow_global
413 ELSE IF (sign_int < 0) THEN
414 IF (minrow_neg_array(icol_global) > irow_global) &
415 minrow_neg_array(icol_global) = irow_global
416 END IF
417 END DO
418 END DO
419
420 CALL para_env%sum(sum_sign_array)
421 CALL para_env%min(minrow_neg_array)
422 CALL para_env%min(minrow_pos_array)
423
424 DO icol_local = 1, nmo_occ
425 IF (sum_sign_array(icol_local) > 0) THEN
426 ! most of the expansion coefficients are positive => MO's phase = +1
427 gs_mos%phases_occ(icol_local) = 1.0_dp
428 ELSE IF (sum_sign_array(icol_local) < 0) THEN
429 ! most of the expansion coefficients are negative => MO's phase = -1
430 gs_mos%phases_occ(icol_local) = -1.0_dp
431 ELSE
432 ! equal number of positive and negative expansion coefficients
433 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
434 ! the first positive expansion coefficient has a lower index then
435 ! the first negative expansion coefficient; MO's phase = +1
436 gs_mos%phases_occ(icol_local) = 1.0_dp
437 ELSE
438 ! MO's phase = -1
439 gs_mos%phases_occ(icol_local) = -1.0_dp
440 END IF
441 END IF
442 END DO
443
444 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
445
446 ! return the requested occupied and virtual molecular orbitals and corresponding orbital energies
447 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_occ, ncol=nmo_occ, source_start=1, target_start=1)
448 gs_mos%evals_occ(1:nmo_occ) = mo_evals_extended(1:nmo_occ)
449
450 IF (ASSOCIATED(evals_virt) .AND. (.NOT. do_eigen) .AND. nmo_virt > nmo_scf - nmo_occ) THEN
451 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_scf - nmo_occ, &
452 source_start=nmo_occ + 1, target_start=1)
453 CALL cp_fm_to_fm(mos_virt, gs_mos%mos_virt, ncol=nmo_virt - (nmo_scf - nmo_occ), &
454 source_start=1, target_start=nmo_scf - nmo_occ + 1)
455 gs_mos%evals_virt(1:nmo_scf - nmo_occ) = evals_virt(nmo_occ + 1:nmo_occ + nmo_scf)
456 gs_mos%evals_virt(nmo_scf - nmo_occ + 1:nmo_virt) = evals_virt(1:nmo_virt - (nmo_scf - nmo_occ))
457 ELSE
458 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_virt, source_start=nmo_occ + 1, target_start=1)
459 gs_mos%evals_virt(1:nmo_virt) = mo_evals_extended(nmo_occ + 1:nmo_occ + nmo_virt)
460 END IF
461
462 IF (print_phases) THEN
463 ! compute the phase of molecular orbitals;
464 ! matrix work_fm holds virtual molecular orbital coefficients distributed among all the processors
465 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
466 CALL cp_fm_create(work_fm_virt, ao_mo_virt_fm_struct)
467
468 CALL cp_fm_to_fm(gs_mos%mos_virt, work_fm_virt, ncol=nmo_virt, source_start=1, target_start=1)
469 CALL cp_fm_get_info(work_fm_virt, nrow_local=nrow_local, ncol_local=ncol_local, &
470 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
471
472 ALLOCATE (minrow_neg_array(nmo_virt), minrow_pos_array(nmo_virt), sum_sign_array(nmo_virt))
473 minrow_neg_array(:) = nao
474 minrow_pos_array(:) = nao
475 sum_sign_array(:) = 0
476 DO icol_local = 1, ncol_local
477 icol_global = col_indices(icol_local)
478
479 DO irow_local = 1, nrow_local
480 element = my_block(irow_local, icol_local)
481
482 sign_int = 0
483 IF (element >= eps_dp) THEN
484 sign_int = 1
485 ELSE IF (element <= -eps_dp) THEN
486 sign_int = -1
487 END IF
488
489 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
490
491 irow_global = row_indices(irow_local)
492 IF (sign_int > 0) THEN
493 IF (minrow_pos_array(icol_global) > irow_global) &
494 minrow_pos_array(icol_global) = irow_global
495 ELSE IF (sign_int < 0) THEN
496 IF (minrow_neg_array(icol_global) > irow_global) &
497 minrow_neg_array(icol_global) = irow_global
498 END IF
499 END DO
500 END DO
501
502 CALL para_env%sum(sum_sign_array)
503 CALL para_env%min(minrow_neg_array)
504 CALL para_env%min(minrow_pos_array)
505 DO icol_local = 1, nmo_virt
506 IF (sum_sign_array(icol_local) > 0) THEN
507 ! most of the expansion coefficients are positive => MO's phase = +1
508 gs_mos%phases_virt(icol_local) = 1.0_dp
509 ELSE IF (sum_sign_array(icol_local) < 0) THEN
510 ! most of the expansion coefficients are negative => MO's phase = -1
511 gs_mos%phases_virt(icol_local) = -1.0_dp
512 ELSE
513 ! equal number of positive and negative expansion coefficients
514 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
515 ! the first positive expansion coefficient has a lower index then
516 ! the first negative expansion coefficient; MO's phase = +1
517 gs_mos%phases_virt(icol_local) = 1.0_dp
518 ELSE
519 ! MO's phase = -1
520 gs_mos%phases_virt(icol_local) = -1.0_dp
521 END IF
522 END IF
523 END DO
524 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
525 CALL cp_fm_release(work_fm_virt)
526 END IF !print_phases
527 CALL cp_fm_struct_release(ao_mo_virt_fm_struct) ! here after print_phases
528
529 CALL cp_fm_release(work_fm)
530
531 IF (do_eigen) THEN
532 CALL deallocate_mo_set(mos_extended)
533 DEALLOCATE (mos_extended)
534 END IF
535
536 CALL timestop(handle)
537
538 END SUBROUTINE tddfpt_init_ground_state_mos
539
540! **************************************************************************************************
541!> \brief Release molecular orbitals.
542!> \param gs_mos structure that holds occupied and virtual molecular orbitals
543!> \par History
544!> * 06.2016 created [Sergey Chulkov]
545! **************************************************************************************************
546 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos)
547 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos
548
549 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_ground_state_mos'
550
551 INTEGER :: handle
552
553 CALL timeset(routinen, handle)
554
555 IF (ALLOCATED(gs_mos%phases_occ)) &
556 DEALLOCATE (gs_mos%phases_occ)
557
558 IF (ALLOCATED(gs_mos%evals_virt)) &
559 DEALLOCATE (gs_mos%evals_virt)
560
561 IF (ALLOCATED(gs_mos%evals_occ)) &
562 DEALLOCATE (gs_mos%evals_occ)
563
564 IF (ALLOCATED(gs_mos%phases_virt)) &
565 DEALLOCATE (gs_mos%phases_virt)
566
567 IF (ASSOCIATED(gs_mos%evals_occ_matrix)) THEN
568 CALL cp_fm_release(gs_mos%evals_occ_matrix)
569 DEALLOCATE (gs_mos%evals_occ_matrix)
570 END IF
571
572 IF (ASSOCIATED(gs_mos%mos_virt)) THEN
573 CALL cp_fm_release(gs_mos%mos_virt)
574 DEALLOCATE (gs_mos%mos_virt)
575 END IF
576
577 IF (ASSOCIATED(gs_mos%mos_occ)) THEN
578 CALL cp_fm_release(gs_mos%mos_occ)
579 DEALLOCATE (gs_mos%mos_occ)
580 END IF
581
582 CALL timestop(handle)
583 END SUBROUTINE tddfpt_release_ground_state_mos
584
585! **************************************************************************************************
586!> \brief Callculate orbital corrected KS matrix for TDDFPT
587!> \param qs_env Quickstep environment
588!> \param gs_mos ...
589!> \param matrix_ks_oep ...
590! **************************************************************************************************
591 SUBROUTINE tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
592 TYPE(qs_environment_type), POINTER :: qs_env
593 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
594 POINTER :: gs_mos
595 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
596
597 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_oecorr'
598
599 INTEGER :: handle, iounit, ispin, nao, nmo_occ, &
600 nspins
601 LOGICAL :: do_hfx
602 TYPE(cp_blacs_env_type), POINTER :: blacs_env
603 TYPE(cp_fm_struct_type), POINTER :: ao_mo_occ_fm_struct, &
604 mo_occ_mo_occ_fm_struct
605 TYPE(cp_fm_type) :: work_fm
606 TYPE(cp_logger_type), POINTER :: logger
607 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
608 TYPE(dft_control_type), POINTER :: dft_control
609 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_empty, &
610 xc_fun_original
611 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
612
613 CALL timeset(routinen, handle)
614
615 NULLIFY (logger)
616 logger => cp_get_default_logger()
617 iounit = cp_logger_get_default_io_unit(logger)
618
619 CALL get_qs_env(qs_env, blacs_env=blacs_env, dft_control=dft_control, matrix_ks=matrix_ks)
620 tddfpt_control => dft_control%tddfpt2_control
621
622 ! obtain corrected KS-matrix
623 ! We should 'save' the energy values?
624 nspins = SIZE(gs_mos)
625 NULLIFY (matrix_ks_oep)
626 IF (tddfpt_control%oe_corr /= oe_none) THEN
627 IF (iounit > 0) THEN
628 WRITE (iounit, "(1X,A)") "", &
629 "-------------------------------------------------------------------------------", &
630 "- Orbital Eigenvalue Correction Started -", &
631 "-------------------------------------------------------------------------------"
632 END IF
633
634 CALL cp_warn(__location__, &
635 "Orbital energy correction potential is an experimental feature. "// &
636 "Use it with extreme care")
637
638 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
639 CALL section_vals_get(hfx_section, explicit=do_hfx)
640 IF (do_hfx) THEN
641 CALL cp_abort(__location__, &
642 "Implementation of orbital energy correction XC-potentials is "// &
643 "currently incompatible with exact-exchange functionals")
644 END IF
645
646 CALL dbcsr_allocate_matrix_set(matrix_ks_oep, nspins)
647 DO ispin = 1, nspins
648 CALL dbcsr_init_p(matrix_ks_oep(ispin)%matrix)
649 CALL dbcsr_copy(matrix_ks_oep(ispin)%matrix, matrix_ks(ispin)%matrix)
650 END DO
651
652 ! KS-matrix without XC-terms
653 xc_fun_original => section_vals_get_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL")
654 CALL section_vals_retain(xc_fun_original)
655 NULLIFY (xc_fun_empty)
656 CALL section_vals_create(xc_fun_empty, xc_fun_original%section)
657 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_empty)
658 CALL section_vals_release(xc_fun_empty)
659
660 IF (dft_control%qs_control%semi_empirical) THEN
661 cpabort("TDDFPT with SE not possible")
662 ELSEIF (dft_control%qs_control%dftb) THEN
663 cpabort("TDDFPT with DFTB not possible")
664 ELSEIF (dft_control%qs_control%xtb) THEN
665 CALL build_xtb_ks_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
666 ext_ks_matrix=matrix_ks_oep)
667 ELSE
668 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
669 ext_ks_matrix=matrix_ks_oep)
670 END IF
671
672 IF (tddfpt_control%oe_corr == oe_saop .OR. &
673 tddfpt_control%oe_corr == oe_lb .OR. &
674 tddfpt_control%oe_corr == oe_gllb) THEN
675 IF (iounit > 0) THEN
676 WRITE (iounit, "(T2,A)") " Orbital energy correction of SAOP type "
677 END IF
678 CALL add_saop_pot(matrix_ks_oep, qs_env, tddfpt_control%oe_corr)
679 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN
680 IF (iounit > 0) THEN
681 WRITE (iounit, "(T2,A,T71,F10.3)") &
682 " Virtual Orbital Eigenvalue Shift [eV] ", tddfpt_control%ev_shift*evolt
683 WRITE (iounit, "(T2,A,T71,F10.3)") &
684 " Open Shell Orbital Eigenvalue Shift [eV] ", tddfpt_control%eos_shift*evolt
685 END IF
686 CALL ev_shift_operator(qs_env, gs_mos, matrix_ks_oep, &
687 tddfpt_control%ev_shift, tddfpt_control%eos_shift)
688 ELSE
689 CALL cp_abort(__location__, &
690 "Unimplemented orbital energy correction potential")
691 END IF
692 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_original)
693 CALL section_vals_release(xc_fun_original)
694
695 ! compute 'evals_occ_matrix'
696 CALL dbcsr_get_info(matrix_ks(1)%matrix, nfullrows_total=nao)
697 NULLIFY (mo_occ_mo_occ_fm_struct)
698 DO ispin = 1, nspins
699 nmo_occ = SIZE(gs_mos(ispin)%evals_occ)
700 CALL cp_fm_struct_create(mo_occ_mo_occ_fm_struct, nrow_global=nmo_occ, ncol_global=nmo_occ, &
701 context=blacs_env)
702 ALLOCATE (gs_mos(ispin)%evals_occ_matrix)
703 CALL cp_fm_create(gs_mos(ispin)%evals_occ_matrix, mo_occ_mo_occ_fm_struct)
704 CALL cp_fm_struct_release(mo_occ_mo_occ_fm_struct)
705 ! work_fm is a temporary [nao x nmo_occ] matrix
706 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, &
707 context=blacs_env)
708 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
709 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
710 CALL cp_dbcsr_sm_fm_multiply(matrix_ks_oep(ispin)%matrix, gs_mos(ispin)%mos_occ, &
711 work_fm, ncol=nmo_occ, alpha=1.0_dp, beta=0.0_dp)
712 CALL parallel_gemm('T', 'N', nmo_occ, nmo_occ, nao, 1.0_dp, gs_mos(ispin)%mos_occ, work_fm, &
713 0.0_dp, gs_mos(ispin)%evals_occ_matrix)
714 CALL cp_fm_release(work_fm)
715 END DO
716 IF (iounit > 0) THEN
717 WRITE (iounit, "(1X,A)") &
718 "-------------------------------------------------------------------------------"
719 END IF
720
721 END IF
722
723 CALL timestop(handle)
724
725 END SUBROUTINE tddfpt_oecorr
726
727! **************************************************************************************************
728!> \brief Compute the number of possible singly excited states (occ -> virt)
729!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
730!> \return the number of possible single excitations
731!> \par History
732!> * 01.2017 created [Sergey Chulkov]
733! **************************************************************************************************
734 PURE FUNCTION tddfpt_total_number_of_states(gs_mos) RESULT(nstates_total)
735 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
736 INTENT(in) :: gs_mos
737 INTEGER(kind=int_8) :: nstates_total
738
739 INTEGER :: ispin, nspins
740
741 nstates_total = 0
742 nspins = SIZE(gs_mos)
743
744 DO ispin = 1, nspins
745 nstates_total = nstates_total + &
746 SIZE(gs_mos(ispin)%evals_occ, kind=int_8)* &
747 SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
748 END DO
749 END FUNCTION tddfpt_total_number_of_states
750
751! **************************************************************************************************
752!> \brief Create a shift operator on virtual/open shell space
753!> Shift operator = Edelta*Q Q: projector on virtual space (1-PS)
754!> projector on open shell space PosS
755!> \param qs_env the qs_env that is perturbed by this p_env
756!> \param gs_mos ...
757!> \param matrix_ks ...
758!> \param ev_shift ...
759!> \param eos_shift ...
760!> \par History
761!> 02.04.2019 adapted for TDDFT use from p_env (JGH)
762!> \author JGH
763! **************************************************************************************************
764 SUBROUTINE ev_shift_operator(qs_env, gs_mos, matrix_ks, ev_shift, eos_shift)
765
766 TYPE(qs_environment_type), POINTER :: qs_env
767 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
768 POINTER :: gs_mos
769 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
770 REAL(kind=dp), INTENT(IN) :: ev_shift, eos_shift
771
772 CHARACTER(len=*), PARAMETER :: routinen = 'ev_shift_operator'
773
774 INTEGER :: handle, ispin, n_spins, na, nb, nhomo, &
775 nl, nos, nrow, nu, nvirt
776 TYPE(cp_fm_struct_type), POINTER :: fmstruct
777 TYPE(cp_fm_type) :: cmos, cvec
778 TYPE(cp_fm_type), POINTER :: coeff
779 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
780 TYPE(dbcsr_type), POINTER :: smat
781 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
782
783 CALL timeset(routinen, handle)
784
785 n_spins = SIZE(gs_mos)
786 cpassert(n_spins == SIZE(matrix_ks))
787
788 IF (eos_shift /= 0.0_dp .AND. n_spins > 1) THEN
789 cpabort("eos_shift not implemented")
790 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
791 smat => matrix_s(1)%matrix
792 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
793 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
794 nl = min(na, nb)
795 nu = max(na, nb)
796 ! open shell orbital shift
797 DO ispin = 1, n_spins
798 coeff => gs_mos(ispin)%mos_occ
799 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
800 IF (nhomo == nu) THEN
801 ! downshift with -eos_shift using occupied orbitals
802 nos = nu - nl
803 CALL cp_fm_create(cmos, fmstruct)
804 CALL cp_fm_get_info(coeff, nrow_global=nrow)
805 CALL cp_fm_to_fm_submat(coeff, cmos, nrow, nos, 1, nl + 1, 1, 1)
806 CALL cp_fm_create(cvec, fmstruct)
807 CALL cp_dbcsr_sm_fm_multiply(smat, cmos, cvec, nos, 1.0_dp, 0.0_dp)
808 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
809 alpha=-eos_shift, keep_sparsity=.true.)
810 CALL cp_fm_release(cmos)
811 CALL cp_fm_release(cvec)
812 ELSE
813 ! upshift with eos_shift using virtual orbitals
814 coeff => gs_mos(ispin)%mos_virt
815 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
816 nos = nu - nhomo
817 cpassert(nvirt >= nos)
818 CALL cp_fm_create(cvec, fmstruct)
819 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
820 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
821 alpha=eos_shift, keep_sparsity=.true.)
822 CALL cp_fm_release(cvec)
823 END IF
824 END DO
825 ! virtual shift
826 IF (ev_shift /= 0.0_dp) THEN
827 DO ispin = 1, n_spins
828 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
829 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
830 coeff => gs_mos(ispin)%mos_occ
831 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
832 CALL cp_fm_create(cvec, fmstruct)
833 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
834 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
835 alpha=-ev_shift, keep_sparsity=.true.)
836 CALL cp_fm_release(cvec)
837 IF (nhomo < nu) THEN
838 nos = nu - nhomo
839 coeff => gs_mos(ispin)%mos_virt
840 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
841 cpassert(nvirt >= nos)
842 CALL cp_fm_create(cvec, fmstruct)
843 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
844 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
845 alpha=-ev_shift, keep_sparsity=.true.)
846 CALL cp_fm_release(cvec)
847 END IF
848 END DO
849 END IF
850 ELSE
851 ! virtual shift
852 IF (ev_shift /= 0.0_dp) THEN
853 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
854 smat => matrix_s(1)%matrix
855 DO ispin = 1, n_spins
856 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
857 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
858 coeff => gs_mos(ispin)%mos_occ
859 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
860 CALL cp_fm_create(cvec, fmstruct)
861 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
862 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
863 alpha=-ev_shift, keep_sparsity=.true.)
864 CALL cp_fm_release(cvec)
865 END DO
866 END IF
867 END IF
868 ! set eigenvalues
869 IF (eos_shift == 0.0_dp .OR. n_spins == 1) THEN
870 DO ispin = 1, n_spins
871 IF (ALLOCATED(gs_mos(ispin)%evals_virt)) THEN
872 gs_mos(ispin)%evals_virt(:) = gs_mos(ispin)%evals_virt(:) + ev_shift
873 END IF
874 END DO
875 ELSE
876 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
877 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
878 nl = min(na, nb)
879 nu = max(na, nb)
880 nos = nu - nl
881 IF (na == nu) THEN
882 IF (ALLOCATED(gs_mos(1)%evals_occ)) THEN
883 gs_mos(1)%evals_occ(nl + 1:nu) = gs_mos(1)%evals_occ(nl + 1:nu) - eos_shift
884 END IF
885 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
886 gs_mos(1)%evals_virt(:) = gs_mos(1)%evals_virt(:) + ev_shift
887 END IF
888 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
889 gs_mos(2)%evals_virt(1:nos) = gs_mos(2)%evals_virt(1:nos) + eos_shift
890 gs_mos(2)%evals_virt(nos + 1:) = gs_mos(2)%evals_virt(nos + 1:) + ev_shift
891 END IF
892 ELSE
893 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
894 gs_mos(1)%evals_virt(1:nos) = gs_mos(1)%evals_virt(1:nos) + eos_shift
895 gs_mos(1)%evals_virt(nos + 1:) = gs_mos(1)%evals_virt(nos + 1:) + ev_shift
896 END IF
897 IF (ALLOCATED(gs_mos(2)%evals_occ)) THEN
898 gs_mos(2)%evals_occ(nl + 1:nu) = gs_mos(2)%evals_occ(nl + 1:nu) - eos_shift
899 END IF
900 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
901 gs_mos(2)%evals_virt(:) = gs_mos(2)%evals_virt(:) + ev_shift
902 END IF
903 END IF
904 END IF
905
906 CALL timestop(handle)
907
908 END SUBROUTINE ev_shift_operator
909
910! **************************************************************************************************
911!> \brief Generate missed guess vectors.
912!> \param evects guess vectors distributed across all processors (initialised on exit)
913!> \param evals guessed transition energies (initialised on exit)
914!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
915!> \param log_unit output unit
916!> \par History
917!> * 05.2016 created as tddfpt_guess() [Sergey Chulkov]
918!> * 06.2016 renamed, altered prototype, supports spin-polarised density [Sergey Chulkov]
919!> * 01.2017 simplified prototype, do not compute all possible singly-excited states
920!> [Sergey Chulkov]
921!> \note \parblock
922!> Based on the subroutine co_initial_guess() which was originally created by
923!> Thomas Chassaing on 06.2003.
924!>
925!> Only not associated guess vectors 'evects(spin, state)%matrix' are allocated and
926!> initialised; associated vectors assumed to be initialised elsewhere (e.g. using
927!> a restart file).
928!> \endparblock
929! **************************************************************************************************
930 SUBROUTINE tddfpt_guess_vectors(evects, evals, gs_mos, log_unit)
931 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: evects
932 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: evals
933 TYPE(tddfpt_ground_state_mos), &
934 DIMENSION(SIZE(evects, 1)), INTENT(in) :: gs_mos
935 INTEGER, INTENT(in) :: log_unit
936
937 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_guess_vectors'
938
939 CHARACTER(len=5) :: spin_label
940 INTEGER :: handle, imo_occ, imo_virt, ind, ispin, &
941 istate, jspin, nspins, nstates, &
942 nstates_occ_virt_alpha, &
943 nstates_selected
944 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
945 INTEGER, DIMENSION(maxspins) :: nmo_occ_avail, nmo_occ_selected, &
946 nmo_virt_selected
947 REAL(kind=dp) :: e_occ
948 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_virt_minus_occ
949 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
950
951 CALL timeset(routinen, handle)
952
953 nspins = SIZE(evects, 1)
954 nstates = SIZE(evects, 2)
955
956 IF (debug_this_module) THEN
957 cpassert(nstates > 0)
958 cpassert(nspins == 1 .OR. nspins == 2)
959 END IF
960
961 DO ispin = 1, nspins
962 ! number of occupied orbitals for each spin component
963 nmo_occ_avail(ispin) = SIZE(gs_mos(ispin)%evals_occ)
964 ! number of occupied and virtual orbitals which can potentially
965 ! contribute to the excited states in question.
966 nmo_occ_selected(ispin) = min(nmo_occ_avail(ispin), nstates)
967 nmo_virt_selected(ispin) = min(SIZE(gs_mos(ispin)%evals_virt), nstates)
968
969 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct_evects(ispin)%struct)
970 END DO
971
972 ! TO DO: the variable 'nstates_selected' should probably be declared as INTEGER(kind=int_8),
973 ! however we need a special version of the subroutine sort() in order to do so
974 nstates_selected = dot_product(nmo_occ_selected(1:nspins), nmo_virt_selected(1:nspins))
975
976 ALLOCATE (inds(nstates_selected))
977 ALLOCATE (e_virt_minus_occ(nstates_selected))
978
979 istate = 0
980 DO ispin = 1, nspins
981 DO imo_occ = 1, nmo_occ_selected(ispin)
982 ! Here imo_occ enumerate Occupied orbitals in inverse order (from the last to the first element)
983 e_occ = gs_mos(ispin)%evals_occ(nmo_occ_avail(ispin) - imo_occ + 1)
984
985 DO imo_virt = 1, nmo_virt_selected(ispin)
986 istate = istate + 1
987 e_virt_minus_occ(istate) = gs_mos(ispin)%evals_virt(imo_virt) - e_occ
988 END DO
989 END DO
990 END DO
991
992 IF (debug_this_module) THEN
993 cpassert(istate == nstates_selected)
994 END IF
995
996 CALL sort(e_virt_minus_occ, nstates_selected, inds)
997
998 IF (nspins == 1) THEN
999 ispin = 1
1000 spin_label = ' '
1001 END IF
1002
1003 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(1)
1004 IF (log_unit > 0) THEN
1005 WRITE (log_unit, "(1X,A)") "", &
1006 "-------------------------------------------------------------------------------", &
1007 "- TDDFPT Initial Guess -", &
1008 "-------------------------------------------------------------------------------"
1009 WRITE (log_unit, '(T11,A)') "State Occupied -> Virtual Excitation"
1010 WRITE (log_unit, '(T11,A)') "number orbital orbital energy (eV)"
1011 WRITE (log_unit, '(1X,79("-"))')
1012 END IF
1013
1014 DO istate = 1, nstates
1015 IF (ASSOCIATED(evects(1, istate)%matrix_struct)) THEN
1016 IF (log_unit > 0) &
1017 WRITE (log_unit, '(T7,I8,T28,A19,T60,F14.5)') &
1018 istate, "*** restarted ***", evals(istate)*evolt
1019 ELSE
1020 ind = inds(istate) - 1
1021 IF (nspins > 1) THEN
1022 IF (ind < nstates_occ_virt_alpha) THEN
1023 ispin = 1
1024 spin_label = '(alp)'
1025 ELSE
1026 ispin = 2
1027 ind = ind - nstates_occ_virt_alpha
1028 spin_label = '(bet)'
1029 END IF
1030 END IF
1031
1032 imo_occ = nmo_occ_avail(ispin) - ind/nmo_virt_selected(ispin)
1033 imo_virt = mod(ind, nmo_virt_selected(ispin)) + 1
1034 evals(istate) = e_virt_minus_occ(istate)
1035
1036 IF (log_unit > 0) &
1037 WRITE (log_unit, '(T7,I8,T24,I8,T37,A5,T45,I8,T54,A5,T60,F14.5)') &
1038 istate, imo_occ, spin_label, nmo_occ_avail(ispin) + imo_virt, spin_label, e_virt_minus_occ(istate)*evolt
1039
1040 DO jspin = 1, nspins
1041 ! .NOT. ASSOCIATED(evects(jspin, istate)%matrix_struct))
1042 CALL cp_fm_create(evects(jspin, istate), fm_struct_evects(jspin)%struct)
1043 CALL cp_fm_set_all(evects(jspin, istate), 0.0_dp)
1044
1045 IF (jspin == ispin) &
1046 CALL cp_fm_to_fm(gs_mos(ispin)%mos_virt, evects(ispin, istate), &
1047 ncol=1, source_start=imo_virt, target_start=imo_occ)
1048 END DO
1049 END IF
1050 END DO
1051
1052 IF (log_unit > 0) THEN
1053 WRITE (log_unit, '(/,T7,A,T50,I24)') 'Number of active states:', tddfpt_total_number_of_states(gs_mos)
1054 WRITE (log_unit, "(1X,A)") &
1055 "-------------------------------------------------------------------------------"
1056 END IF
1057
1058 DEALLOCATE (e_virt_minus_occ)
1059 DEALLOCATE (inds)
1060
1061 CALL timestop(handle)
1062
1063 END SUBROUTINE tddfpt_guess_vectors
1064
1065END MODULE qs_tddfpt2_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::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:208
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:887
cp_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:2193
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:50
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_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:1473
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:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
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
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:584
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:195
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:195
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:195
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:584
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:584
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:195
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:584
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:584
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:601
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:631
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
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:1679
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:1040
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
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, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_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)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:173
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:206
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
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:397
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:245
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:168
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:850
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:547
qs_tddfpt2_utils::tddfpt_total_number_of_states
pure integer(kind=int_8) function, public tddfpt_total_number_of_states(gs_mos)
Compute the number of possible singly excited states (occ -> virt)
Definition qs_tddfpt2_utils.F:735
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:237
qs_tddfpt2_utils::tddfpt_guess_vectors
subroutine, public tddfpt_guess_vectors(evects, evals, gs_mos, log_unit)
Generate missed guess vectors.
Definition qs_tddfpt2_utils.F:931
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:592
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:100
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_matrices
Calculation of Overlap and Hamiltonian matrices in xTB Reference: Stefan Grimme, Christoph Bannwarth,...
Definition xtb_matrices.F:15
xtb_matrices::build_xtb_ks_matrix
subroutine, public build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition xtb_matrices.F:1521
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:559
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:465
cp_fm_struct::cp_fm_struct_p_type
Definition cp_fm_struct.F:93
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:126
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:215
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:95
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86