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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 2000-2025 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_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_p_type,&
28 cp_fm_struct_release,&
29 cp_fm_struct_type
30 USE cp_fm_types, ONLY: cp_fm_create,&
31 cp_fm_get_info,&
32 cp_fm_release,&
33 cp_fm_set_all,&
34 cp_fm_to_fm,&
35 cp_fm_to_fm_submat,&
36 cp_fm_type
37 USE cp_log_handling, ONLY: cp_get_default_logger,&
38 cp_logger_get_default_io_unit,&
39 cp_logger_type
40 USE exstates_types, ONLY: excited_energy_type
41 USE input_constants, ONLY: &
42 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_restore, no_sf_tddfpt, oe_gllb, &
43 oe_lb, oe_none, oe_saop, oe_shift
44 USE input_section_types, ONLY: section_vals_create,&
45 section_vals_get,&
46 section_vals_get_subs_vals,&
47 section_vals_release,&
48 section_vals_retain,&
49 section_vals_set_subs_vals,&
50 section_vals_type,&
51 section_vals_val_get
52 USE kinds, ONLY: dp,&
53 int_8
54 USE message_passing, ONLY: mp_para_env_type
55 USE parallel_gemm_api, ONLY: parallel_gemm
56 USE physcon, ONLY: evolt
57 USE qs_environment_types, ONLY: get_qs_env,&
58 qs_environment_type
59 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
60 USE qs_ks_types, ONLY: qs_ks_env_type,&
61 set_ks_env
62 USE qs_mo_types, ONLY: allocate_mo_set,&
63 deallocate_mo_set,&
64 get_mo_set,&
65 init_mo_set,&
66 mo_set_type
67 USE qs_scf_methods, ONLY: eigensolver
68 USE qs_scf_post_gpw, ONLY: make_lumo_gpw
69 USE qs_scf_types, ONLY: ot_method_nr,&
70 qs_scf_env_type
71 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
72 USE util, ONLY: sort
73 USE xc_pot_saop, ONLY: add_saop_pot
74 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
75#include "./base/base_uses.f90"
76
77 IMPLICIT NONE
78
79 PRIVATE
80
81 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_utils'
82
83 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
84 ! number of first derivative components (3: d/dx, d/dy, d/dz)
85 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
86 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
87
88 PUBLIC :: tddfpt_init_ground_state_mos, tddfpt_release_ground_state_mos
89 PUBLIC :: tddfpt_guess_vectors, tddfpt_init_mos, tddfpt_oecorr
90 PUBLIC :: tddfpt_total_number_of_states
91
92! **************************************************************************************************
93
94CONTAINS
95
96! **************************************************************************************************
97!> \brief Prepare MOs for TDDFPT Calculations
98!> \param qs_env Quickstep environment
99!> \param gs_mos ...
100!> \param iounit ...
101! **************************************************************************************************
102 SUBROUTINE tddfpt_init_mos(qs_env, gs_mos, iounit)
103 TYPE(qs_environment_type), POINTER :: qs_env
104 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
105 POINTER :: gs_mos
106 INTEGER, INTENT(IN) :: iounit
107
108 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_mos'
109
110 INTEGER :: handle, ispin, nmo_avail, nmo_occ, &
111 nmo_virt, nspins
112 INTEGER, DIMENSION(2, 2) :: moc, mvt
113 LOGICAL :: print_virtuals_newtonx
114 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt_spin
115 TYPE(cell_type), POINTER :: cell
116 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: evals_virt
117 TYPE(cp_blacs_env_type), POINTER :: blacs_env
118 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
119 TARGET :: mos_virt
120 TYPE(cp_fm_type), POINTER :: mos_virt_spin
121 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
122 TYPE(dft_control_type), POINTER :: dft_control
123 TYPE(excited_energy_type), POINTER :: ex_env
124 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
125 TYPE(qs_ks_env_type), POINTER :: ks_env
126 TYPE(qs_scf_env_type), POINTER :: scf_env
127 TYPE(section_vals_type), POINTER :: print_section
128 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
129
130 CALL timeset(routinen, handle)
131
132 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, dft_control=dft_control, &
133 matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, scf_env=scf_env)
134 tddfpt_control => dft_control%tddfpt2_control
135 IF (tddfpt_control%do_bse) THEN
136 NULLIFY (ks_env, ex_env)
137 CALL get_qs_env(qs_env, exstate_env=ex_env, ks_env=ks_env)
138 CALL dbcsr_copy(matrix_ks(1)%matrix, ex_env%matrix_ks(1)%matrix)
139 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
140 END IF
141
142 cpassert(.NOT. ASSOCIATED(gs_mos))
143 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
144 nspins = dft_control%nspins
145 ALLOCATE (gs_mos(nspins))
146
147 ! check if virtuals should be constructed for NAMD interface with NEWTONX
148 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
149 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_VIRTUALS", l_val=print_virtuals_newtonx)
150
151 ! when the number of unoccupied orbitals is limited and OT has been used
152 ! for the ground-state DFT calculation,
153 ! compute the missing unoccupied orbitals using OT as well.
154 NULLIFY (evals_virt, evals_virt_spin, mos_virt_spin)
155 IF (ASSOCIATED(scf_env)) THEN
156 IF ((scf_env%method == ot_method_nr .AND. tddfpt_control%nlumo > 0) .OR. &
157 (scf_env%method == ot_method_nr .AND. print_virtuals_newtonx)) THEN
158 ! As OT with ADDED_MOS/=0 is currently not implemented, the following block is equivalent to:
159 ! nmo_virt = tddfpt_control%nlumo
160 ! number of already computed unoccupied orbitals (added_mos) .
161 nmo_virt = huge(0)
162 DO ispin = 1, nspins
163 CALL get_mo_set(mos(ispin), nmo=nmo_avail, homo=nmo_occ)
164 nmo_virt = min(nmo_virt, nmo_avail - nmo_occ)
165 END DO
166 ! number of unoccupied orbitals to compute
167 nmo_virt = tddfpt_control%nlumo - nmo_virt
168 IF (.NOT. print_virtuals_newtonx) THEN
169 IF (nmo_virt > 0) THEN
170 ALLOCATE (evals_virt(nspins), mos_virt(nspins))
171 ! the number of actually computed unoccupied orbitals will be stored as 'nmo_avail'
172 CALL make_lumo_gpw(qs_env, scf_env, mos_virt, evals_virt, nmo_virt, nmo_avail)
173 END IF
174 END IF
175 END IF
176 END IF
177
178 DO ispin = 1, nspins
179 IF (ASSOCIATED(evals_virt)) THEN
180 evals_virt_spin => evals_virt(ispin)%array
181 ELSE
182 NULLIFY (evals_virt_spin)
183 END IF
184 IF (ALLOCATED(mos_virt)) THEN
185 mos_virt_spin => mos_virt(ispin)
186 ELSE
187 NULLIFY (mos_virt_spin)
188 END IF
189 CALL tddfpt_init_ground_state_mos(gs_mos=gs_mos(ispin), mo_set=mos(ispin), &
190 nlumo=tddfpt_control%nlumo, &
191 blacs_env=blacs_env, cholesky_method=cholesky_restore, &
192 matrix_ks=matrix_ks(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
193 mos_virt=mos_virt_spin, evals_virt=evals_virt_spin, &
194 qs_env=qs_env)
195 END DO
196
197 moc = 0
198 mvt = 0
199 DO ispin = 1, nspins
200 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=moc(1, ispin), ncol_global=moc(2, ispin))
201 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, nrow_global=mvt(1, ispin), ncol_global=mvt(2, ispin))
202 END DO
203 IF (iounit > 0) THEN
204 WRITE (iounit, "(T2,A,T36,A)") "TDDFPT| Molecular Orbitals:", &
205 " Spin AOs Occ Virt Total"
206 DO ispin = 1, nspins
207 WRITE (iounit, "(T2,A,T37,I4,4I10)") "TDDFPT| ", ispin, moc(1, ispin), moc(2, ispin), &
208 mvt(2, ispin), moc(2, ispin) + mvt(2, ispin)
209 END DO
210 END IF
211
212 IF (ASSOCIATED(evals_virt)) THEN
213 DO ispin = 1, SIZE(evals_virt)
214 IF (ASSOCIATED(evals_virt(ispin)%array)) DEALLOCATE (evals_virt(ispin)%array)
215 END DO
216 DEALLOCATE (evals_virt)
217 END IF
218
219 CALL cp_fm_release(mos_virt)
220
221 CALL timestop(handle)
222
223 END SUBROUTINE tddfpt_init_mos
224
225! **************************************************************************************************
226!> \brief Generate all virtual molecular orbitals for a given spin by diagonalising
227!> the corresponding Kohn-Sham matrix.
228!> \param gs_mos structure to store occupied and virtual molecular orbitals
229!> (allocated and initialised on exit)
230!> \param mo_set ground state molecular orbitals for a given spin
231!> \param nlumo number of unoccupied states to consider (-1 means all states)
232!> \param blacs_env BLACS parallel environment
233!> \param cholesky_method Cholesky method to compute the inverse overlap matrix
234!> \param matrix_ks Kohn-Sham matrix for a given spin
235!> \param matrix_s overlap matrix
236!> \param mos_virt precomputed (OT) expansion coefficients of virtual molecular orbitals
237!> (in addition to the ADDED_MOS, if present). NULL when no OT is in use.
238!> \param evals_virt orbital energies of precomputed (OT) virtual molecular orbitals.
239!> NULL when no OT is in use.
240!> \param qs_env ...
241!> \par History
242!> * 05.2016 created as tddfpt_lumos() [Sergey Chulkov]
243!> * 06.2016 renamed, altered prototype [Sergey Chulkov]
244!> * 04.2019 limit the number of unoccupied states, orbital energy correction [Sergey Chulkov]
245! **************************************************************************************************
246 SUBROUTINE tddfpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, &
247 mos_virt, evals_virt, qs_env)
248 TYPE(tddfpt_ground_state_mos) :: gs_mos
249 TYPE(mo_set_type), INTENT(IN) :: mo_set
250 INTEGER, INTENT(in) :: nlumo
251 TYPE(cp_blacs_env_type), POINTER :: blacs_env
252 INTEGER, INTENT(in) :: cholesky_method
253 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
254 TYPE(cp_fm_type), INTENT(IN), POINTER :: mos_virt
255 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt
256 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
257
258 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_ground_state_mos'
259 REAL(kind=dp), PARAMETER :: eps_dp = epsilon(0.0_dp)
260
261 INTEGER :: cholesky_method_inout, handle, icol_global, icol_local, imo, iounit, irow_global, &
262 irow_local, nao, ncol_local, nelectrons, nmo_occ, nmo_scf, nmo_virt, nrow_local, sign_int
263 INTEGER, ALLOCATABLE, DIMENSION(:) :: minrow_neg_array, minrow_pos_array, &
264 sum_sign_array
265 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
266 LOGICAL :: do_eigen, print_phases
267 REAL(kind=dp) :: element, maxocc
268 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
269 POINTER :: my_block
270 REAL(kind=dp), DIMENSION(:), POINTER :: mo_evals_extended, mo_occ_extended, &
271 mo_occ_scf
272 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct, ao_mo_occ_fm_struct, &
273 ao_mo_virt_fm_struct, wfn_fm_struct
274 TYPE(cp_fm_type) :: matrix_ks_fm, ortho_fm, work_fm, &
275 work_fm_virt
276 TYPE(cp_fm_type), POINTER :: mo_coeff_extended
277 TYPE(cp_logger_type), POINTER :: logger
278 TYPE(mo_set_type), POINTER :: mos_extended
279 TYPE(mp_para_env_type), POINTER :: para_env
280 TYPE(section_vals_type), POINTER :: print_section
281
282 CALL timeset(routinen, handle)
283
284 NULLIFY (logger)
285 logger => cp_get_default_logger()
286 iounit = cp_logger_get_default_io_unit(logger)
287
288 CALL blacs_env%get(para_env=para_env)
289
290 CALL get_mo_set(mo_set, nao=nao, nmo=nmo_scf, homo=nmo_occ, maxocc=maxocc, &
291 nelectron=nelectrons, occupation_numbers=mo_occ_scf)
292
293 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
294 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_PHASES", l_val=print_phases)
295
296 nmo_virt = nao - nmo_occ
297 IF (nlumo >= 0) &
298 nmo_virt = min(nmo_virt, nlumo)
299
300 IF (nmo_virt <= 0) &
301 CALL cp_abort(__location__, &
302 'At least one unoccupied molecular orbital is required to calculate excited states.')
303
304 do_eigen = .false.
305 ! diagonalise the Kohn-Sham matrix one more time if the number of available unoccupied states are too small
306 IF (ASSOCIATED(evals_virt)) THEN
307 cpassert(ASSOCIATED(mos_virt))
308 IF (nmo_virt > nmo_scf - nmo_occ + SIZE(evals_virt)) do_eigen = .true.
309 ELSE
310 IF (nmo_virt > nmo_scf - nmo_occ) do_eigen = .true.
311 END IF
312
313 ! ++ allocate storage space for gs_mos
314 NULLIFY (ao_mo_occ_fm_struct, ao_mo_virt_fm_struct)
315 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
316 CALL cp_fm_struct_create(ao_mo_virt_fm_struct, nrow_global=nao, ncol_global=nmo_virt, context=blacs_env)
317
318 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
319 ALLOCATE (gs_mos%mos_occ, gs_mos%mos_virt)
320 CALL cp_fm_create(gs_mos%mos_occ, ao_mo_occ_fm_struct)
321 CALL cp_fm_create(gs_mos%mos_virt, ao_mo_virt_fm_struct)
322
323 ALLOCATE (gs_mos%evals_occ(nmo_occ))
324 ALLOCATE (gs_mos%evals_virt(nmo_virt))
325 ALLOCATE (gs_mos%phases_occ(nmo_occ))
326 ALLOCATE (gs_mos%phases_virt(nmo_virt))
327
328 ! ++ nullify pointers
329 NULLIFY (ao_ao_fm_struct, wfn_fm_struct)
330 NULLIFY (mos_extended, mo_coeff_extended, mo_evals_extended, mo_occ_extended)
331 CALL cp_fm_struct_create(ao_ao_fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
332
333 IF (do_eigen) THEN
334 ! ++ set of molecular orbitals
335 CALL cp_fm_struct_create(wfn_fm_struct, nrow_global=nao, ncol_global=nmo_occ + nmo_virt, context=blacs_env)
336 ALLOCATE (mos_extended)
337 CALL allocate_mo_set(mos_extended, nao, nmo_occ + nmo_virt, nelectrons, &
338 REAL(nelectrons, dp), maxocc, flexible_electron_count=0.0_dp)
339 CALL init_mo_set(mos_extended, fm_struct=wfn_fm_struct, name="mos-extended")
340 CALL cp_fm_struct_release(wfn_fm_struct)
341 CALL get_mo_set(mos_extended, mo_coeff=mo_coeff_extended, &
342 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
343
344 ! use the explicit loop in order to avoid temporary arrays.
345 !
346 ! The assignment statement : mo_occ_extended(1:nmo_scf) = mo_occ_scf(1:nmo_scf)
347 ! implies temporary arrays as a compiler does not know in advance that the pointers
348 ! on both sides of the statement point to non-overlapped memory regions
349 DO imo = 1, nmo_scf
350 mo_occ_extended(imo) = mo_occ_scf(imo)
351 END DO
352 mo_occ_extended(nmo_scf + 1:) = 0.0_dp
353
354 ! ++ allocate temporary matrices
355 CALL cp_fm_create(matrix_ks_fm, ao_ao_fm_struct)
356 CALL cp_fm_create(ortho_fm, ao_ao_fm_struct)
357 CALL cp_fm_create(work_fm, ao_ao_fm_struct)
358 CALL cp_fm_struct_release(ao_ao_fm_struct)
359
360 ! some stuff from the subroutine general_eigenproblem()
361 CALL copy_dbcsr_to_fm(matrix_s, ortho_fm)
362 CALL copy_dbcsr_to_fm(matrix_ks, matrix_ks_fm)
363
364 IF (cholesky_method == cholesky_dbcsr) THEN
365 cpabort('CHOLESKY DBCSR_INVERSE is not implemented in TDDFT.')
366 ELSE IF (cholesky_method == cholesky_off) THEN
367 cpabort('CHOLESKY OFF is not implemented in TDDFT.')
368 ELSE
369 CALL cp_fm_cholesky_decompose(ortho_fm)
370 IF (cholesky_method == cholesky_inverse) THEN
371 CALL cp_fm_triangular_invert(ortho_fm)
372 END IF
373
374 ! need to store 'cholesky_method' in a temporary variable, as the subroutine eigensolver()
375 ! will update this variable
376 cholesky_method_inout = cholesky_method
377 CALL eigensolver(matrix_ks_fm=matrix_ks_fm, mo_set=mos_extended, ortho=ortho_fm, &
378 work=work_fm, cholesky_method=cholesky_method_inout, &
379 do_level_shift=.false., level_shift=0.0_dp, use_jacobi=.false.)
380 END IF
381
382 ! -- clean up needless matrices
383 CALL cp_fm_release(work_fm)
384 CALL cp_fm_release(ortho_fm)
385 CALL cp_fm_release(matrix_ks_fm)
386 ELSE
387 CALL get_mo_set(mo_set, mo_coeff=mo_coeff_extended, &
388 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
389 END IF
390
391 ! compute the phase of molecular orbitals;
392 ! matrix work_fm holds occupied molecular orbital coefficients distributed among all the processors
393 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
394 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
395 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
396
397 CALL cp_fm_to_fm(mo_coeff_extended, work_fm, ncol=nmo_occ, source_start=1, target_start=1)
398 CALL cp_fm_get_info(work_fm, nrow_local=nrow_local, ncol_local=ncol_local, &
399 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
400
401 ALLOCATE (minrow_neg_array(nmo_occ), minrow_pos_array(nmo_occ), sum_sign_array(nmo_occ))
402 minrow_neg_array(:) = nao
403 minrow_pos_array(:) = nao
404 sum_sign_array(:) = 0
405 DO icol_local = 1, ncol_local
406 icol_global = col_indices(icol_local)
407
408 DO irow_local = 1, nrow_local
409 element = my_block(irow_local, icol_local)
410
411 sign_int = 0
412 IF (element >= eps_dp) THEN
413 sign_int = 1
414 ELSE IF (element <= -eps_dp) THEN
415 sign_int = -1
416 END IF
417
418 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
419
420 irow_global = row_indices(irow_local)
421 IF (sign_int > 0) THEN
422 IF (minrow_pos_array(icol_global) > irow_global) &
423 minrow_pos_array(icol_global) = irow_global
424 ELSE IF (sign_int < 0) THEN
425 IF (minrow_neg_array(icol_global) > irow_global) &
426 minrow_neg_array(icol_global) = irow_global
427 END IF
428 END DO
429 END DO
430
431 CALL para_env%sum(sum_sign_array)
432 CALL para_env%min(minrow_neg_array)
433 CALL para_env%min(minrow_pos_array)
434
435 DO icol_local = 1, nmo_occ
436 IF (sum_sign_array(icol_local) > 0) THEN
437 ! most of the expansion coefficients are positive => MO's phase = +1
438 gs_mos%phases_occ(icol_local) = 1.0_dp
439 ELSE IF (sum_sign_array(icol_local) < 0) THEN
440 ! most of the expansion coefficients are negative => MO's phase = -1
441 gs_mos%phases_occ(icol_local) = -1.0_dp
442 ELSE
443 ! equal number of positive and negative expansion coefficients
444 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
445 ! the first positive expansion coefficient has a lower index then
446 ! the first negative expansion coefficient; MO's phase = +1
447 gs_mos%phases_occ(icol_local) = 1.0_dp
448 ELSE
449 ! MO's phase = -1
450 gs_mos%phases_occ(icol_local) = -1.0_dp
451 END IF
452 END IF
453 END DO
454
455 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
456
457 ! return the requested occupied and virtual molecular orbitals and corresponding orbital energies
458 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_occ, ncol=nmo_occ, source_start=1, target_start=1)
459 gs_mos%evals_occ(1:nmo_occ) = mo_evals_extended(1:nmo_occ)
460
461 IF (ASSOCIATED(evals_virt) .AND. (.NOT. do_eigen) .AND. nmo_virt > nmo_scf - nmo_occ) THEN
462 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_scf - nmo_occ, &
463 source_start=nmo_occ + 1, target_start=1)
464 CALL cp_fm_to_fm(mos_virt, gs_mos%mos_virt, ncol=nmo_virt - (nmo_scf - nmo_occ), &
465 source_start=1, target_start=nmo_scf - nmo_occ + 1)
466 gs_mos%evals_virt(1:nmo_scf - nmo_occ) = evals_virt(nmo_occ + 1:nmo_occ + nmo_scf)
467 gs_mos%evals_virt(nmo_scf - nmo_occ + 1:nmo_virt) = evals_virt(1:nmo_virt - (nmo_scf - nmo_occ))
468 ELSE
469 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_virt, source_start=nmo_occ + 1, target_start=1)
470 gs_mos%evals_virt(1:nmo_virt) = mo_evals_extended(nmo_occ + 1:nmo_occ + nmo_virt)
471 END IF
472
473 IF (print_phases) THEN
474 ! compute the phase of molecular orbitals;
475 ! matrix work_fm holds virtual molecular orbital coefficients distributed among all the processors
476 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
477 CALL cp_fm_create(work_fm_virt, ao_mo_virt_fm_struct)
478
479 CALL cp_fm_to_fm(gs_mos%mos_virt, work_fm_virt, ncol=nmo_virt, source_start=1, target_start=1)
480 CALL cp_fm_get_info(work_fm_virt, nrow_local=nrow_local, ncol_local=ncol_local, &
481 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
482
483 ALLOCATE (minrow_neg_array(nmo_virt), minrow_pos_array(nmo_virt), sum_sign_array(nmo_virt))
484 minrow_neg_array(:) = nao
485 minrow_pos_array(:) = nao
486 sum_sign_array(:) = 0
487 DO icol_local = 1, ncol_local
488 icol_global = col_indices(icol_local)
489
490 DO irow_local = 1, nrow_local
491 element = my_block(irow_local, icol_local)
492
493 sign_int = 0
494 IF (element >= eps_dp) THEN
495 sign_int = 1
496 ELSE IF (element <= -eps_dp) THEN
497 sign_int = -1
498 END IF
499
500 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
501
502 irow_global = row_indices(irow_local)
503 IF (sign_int > 0) THEN
504 IF (minrow_pos_array(icol_global) > irow_global) &
505 minrow_pos_array(icol_global) = irow_global
506 ELSE IF (sign_int < 0) THEN
507 IF (minrow_neg_array(icol_global) > irow_global) &
508 minrow_neg_array(icol_global) = irow_global
509 END IF
510 END DO
511 END DO
512
513 CALL para_env%sum(sum_sign_array)
514 CALL para_env%min(minrow_neg_array)
515 CALL para_env%min(minrow_pos_array)
516 DO icol_local = 1, nmo_virt
517 IF (sum_sign_array(icol_local) > 0) THEN
518 ! most of the expansion coefficients are positive => MO's phase = +1
519 gs_mos%phases_virt(icol_local) = 1.0_dp
520 ELSE IF (sum_sign_array(icol_local) < 0) THEN
521 ! most of the expansion coefficients are negative => MO's phase = -1
522 gs_mos%phases_virt(icol_local) = -1.0_dp
523 ELSE
524 ! equal number of positive and negative expansion coefficients
525 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
526 ! the first positive expansion coefficient has a lower index then
527 ! the first negative expansion coefficient; MO's phase = +1
528 gs_mos%phases_virt(icol_local) = 1.0_dp
529 ELSE
530 ! MO's phase = -1
531 gs_mos%phases_virt(icol_local) = -1.0_dp
532 END IF
533 END IF
534 END DO
535 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
536 CALL cp_fm_release(work_fm_virt)
537 END IF !print_phases
538 CALL cp_fm_struct_release(ao_mo_virt_fm_struct) ! here after print_phases
539
540 CALL cp_fm_release(work_fm)
541
542 IF (do_eigen) THEN
543 CALL deallocate_mo_set(mos_extended)
544 DEALLOCATE (mos_extended)
545 END IF
546
547 CALL timestop(handle)
548
549 END SUBROUTINE tddfpt_init_ground_state_mos
550
551! **************************************************************************************************
552!> \brief Release molecular orbitals.
553!> \param gs_mos structure that holds occupied and virtual molecular orbitals
554!> \par History
555!> * 06.2016 created [Sergey Chulkov]
556! **************************************************************************************************
557 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos)
558 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos
559
560 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_ground_state_mos'
561
562 INTEGER :: handle
563
564 CALL timeset(routinen, handle)
565
566 IF (ALLOCATED(gs_mos%phases_occ)) &
567 DEALLOCATE (gs_mos%phases_occ)
568
569 IF (ALLOCATED(gs_mos%evals_virt)) &
570 DEALLOCATE (gs_mos%evals_virt)
571
572 IF (ALLOCATED(gs_mos%evals_occ)) &
573 DEALLOCATE (gs_mos%evals_occ)
574
575 IF (ALLOCATED(gs_mos%phases_virt)) &
576 DEALLOCATE (gs_mos%phases_virt)
577
578 IF (ASSOCIATED(gs_mos%evals_occ_matrix)) THEN
579 CALL cp_fm_release(gs_mos%evals_occ_matrix)
580 DEALLOCATE (gs_mos%evals_occ_matrix)
581 END IF
582
583 IF (ASSOCIATED(gs_mos%mos_virt)) THEN
584 CALL cp_fm_release(gs_mos%mos_virt)
585 DEALLOCATE (gs_mos%mos_virt)
586 END IF
587
588 IF (ASSOCIATED(gs_mos%mos_occ)) THEN
589 CALL cp_fm_release(gs_mos%mos_occ)
590 DEALLOCATE (gs_mos%mos_occ)
591 END IF
592
593 CALL timestop(handle)
594 END SUBROUTINE tddfpt_release_ground_state_mos
595
596! **************************************************************************************************
597!> \brief Callculate orbital corrected KS matrix for TDDFPT
598!> \param qs_env Quickstep environment
599!> \param gs_mos ...
600!> \param matrix_ks_oep ...
601! **************************************************************************************************
602 SUBROUTINE tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
603 TYPE(qs_environment_type), POINTER :: qs_env
604 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
605 POINTER :: gs_mos
606 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
607
608 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_oecorr'
609
610 INTEGER :: handle, iounit, ispin, nao, nmo_occ, &
611 nspins
612 LOGICAL :: do_hfx
613 TYPE(cp_blacs_env_type), POINTER :: blacs_env
614 TYPE(cp_fm_struct_type), POINTER :: ao_mo_occ_fm_struct, &
615 mo_occ_mo_occ_fm_struct
616 TYPE(cp_fm_type) :: work_fm
617 TYPE(cp_logger_type), POINTER :: logger
618 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
619 TYPE(dft_control_type), POINTER :: dft_control
620 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_empty, &
621 xc_fun_original
622 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
623
624 CALL timeset(routinen, handle)
625
626 NULLIFY (logger)
627 logger => cp_get_default_logger()
628 iounit = cp_logger_get_default_io_unit(logger)
629
630 CALL get_qs_env(qs_env, blacs_env=blacs_env, dft_control=dft_control, matrix_ks=matrix_ks)
631 tddfpt_control => dft_control%tddfpt2_control
632
633 ! obtain corrected KS-matrix
634 ! We should 'save' the energy values?
635 nspins = SIZE(gs_mos)
636 NULLIFY (matrix_ks_oep)
637 IF (tddfpt_control%oe_corr /= oe_none) THEN
638 IF (iounit > 0) THEN
639 WRITE (iounit, "(1X,A)") "", &
640 "-------------------------------------------------------------------------------", &
641 "- Orbital Eigenvalue Correction Started -", &
642 "-------------------------------------------------------------------------------"
643 END IF
644
645 CALL cp_warn(__location__, &
646 "Orbital energy correction potential is an experimental feature. "// &
647 "Use it with extreme care")
648
649 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
650 CALL section_vals_get(hfx_section, explicit=do_hfx)
651 IF (do_hfx) THEN
652 CALL cp_abort(__location__, &
653 "Implementation of orbital energy correction XC-potentials is "// &
654 "currently incompatible with exact-exchange functionals")
655 END IF
656
657 CALL dbcsr_allocate_matrix_set(matrix_ks_oep, nspins)
658 DO ispin = 1, nspins
659 CALL dbcsr_init_p(matrix_ks_oep(ispin)%matrix)
660 CALL dbcsr_copy(matrix_ks_oep(ispin)%matrix, matrix_ks(ispin)%matrix)
661 END DO
662
663 ! KS-matrix without XC-terms
664 xc_fun_original => section_vals_get_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL")
665 CALL section_vals_retain(xc_fun_original)
666 NULLIFY (xc_fun_empty)
667 CALL section_vals_create(xc_fun_empty, xc_fun_original%section)
668 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_empty)
669 CALL section_vals_release(xc_fun_empty)
670
671 IF (dft_control%qs_control%semi_empirical) THEN
672 cpabort("TDDFPT with SE not possible")
673 ELSEIF (dft_control%qs_control%dftb) THEN
674 cpabort("TDDFPT with DFTB not possible")
675 ELSEIF (dft_control%qs_control%xtb) THEN
676 CALL build_xtb_ks_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
677 ext_ks_matrix=matrix_ks_oep)
678 ELSE
679 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
680 ext_ks_matrix=matrix_ks_oep)
681 END IF
682
683 IF (tddfpt_control%oe_corr == oe_saop .OR. &
684 tddfpt_control%oe_corr == oe_lb .OR. &
685 tddfpt_control%oe_corr == oe_gllb) THEN
686 IF (iounit > 0) THEN
687 WRITE (iounit, "(T2,A)") " Orbital energy correction of SAOP type "
688 END IF
689 CALL add_saop_pot(matrix_ks_oep, qs_env, tddfpt_control%oe_corr)
690 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN
691 IF (iounit > 0) THEN
692 WRITE (iounit, "(T2,A,T71,F10.3)") &
693 " Virtual Orbital Eigenvalue Shift [eV] ", tddfpt_control%ev_shift*evolt
694 WRITE (iounit, "(T2,A,T71,F10.3)") &
695 " Open Shell Orbital Eigenvalue Shift [eV] ", tddfpt_control%eos_shift*evolt
696 END IF
697 CALL ev_shift_operator(qs_env, gs_mos, matrix_ks_oep, &
698 tddfpt_control%ev_shift, tddfpt_control%eos_shift)
699 ELSE
700 CALL cp_abort(__location__, &
701 "Unimplemented orbital energy correction potential")
702 END IF
703 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_original)
704 CALL section_vals_release(xc_fun_original)
705
706 ! compute 'evals_occ_matrix'
707 CALL dbcsr_get_info(matrix_ks(1)%matrix, nfullrows_total=nao)
708 NULLIFY (mo_occ_mo_occ_fm_struct)
709 DO ispin = 1, nspins
710 nmo_occ = SIZE(gs_mos(ispin)%evals_occ)
711 CALL cp_fm_struct_create(mo_occ_mo_occ_fm_struct, nrow_global=nmo_occ, ncol_global=nmo_occ, &
712 context=blacs_env)
713 ALLOCATE (gs_mos(ispin)%evals_occ_matrix)
714 CALL cp_fm_create(gs_mos(ispin)%evals_occ_matrix, mo_occ_mo_occ_fm_struct)
715 CALL cp_fm_struct_release(mo_occ_mo_occ_fm_struct)
716 ! work_fm is a temporary [nao x nmo_occ] matrix
717 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, &
718 context=blacs_env)
719 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
720 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
721 CALL cp_dbcsr_sm_fm_multiply(matrix_ks_oep(ispin)%matrix, gs_mos(ispin)%mos_occ, &
722 work_fm, ncol=nmo_occ, alpha=1.0_dp, beta=0.0_dp)
723 CALL parallel_gemm('T', 'N', nmo_occ, nmo_occ, nao, 1.0_dp, gs_mos(ispin)%mos_occ, work_fm, &
724 0.0_dp, gs_mos(ispin)%evals_occ_matrix)
725 CALL cp_fm_release(work_fm)
726 END DO
727 IF (iounit > 0) THEN
728 WRITE (iounit, "(1X,A)") &
729 "-------------------------------------------------------------------------------"
730 END IF
731
732 END IF
733
734 CALL timestop(handle)
735
736 END SUBROUTINE tddfpt_oecorr
737
738! **************************************************************************************************
739!> \brief Compute the number of possible singly excited states (occ -> virt)
740!> \param tddfpt_control ...
741!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
742!> \return the number of possible single excitations
743!> \par History
744!> * 01.2017 created [Sergey Chulkov]
745! **************************************************************************************************
746 PURE FUNCTION tddfpt_total_number_of_states(tddfpt_control, gs_mos) RESULT(nstates_total)
747 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
748 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
749 INTENT(in) :: gs_mos
750 INTEGER(kind=int_8) :: nstates_total
751
752 INTEGER :: ispin, nspins
753
754 nstates_total = 0
755 nspins = SIZE(gs_mos)
756
757 ! Total number of possible excitations for spin-conserving TDDFT
758 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
759 DO ispin = 1, nspins
760 nstates_total = nstates_total + &
761 SIZE(gs_mos(ispin)%evals_occ, kind=int_8)* &
762 SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
763 END DO
764 ! Total number of possible excitations for spin-flip TDDFT
765 ELSE
766 nstates_total = SIZE(gs_mos(1)%evals_occ, kind=int_8)* &
767 SIZE(gs_mos(2)%evals_virt, kind=int_8)
768 END IF
769 END FUNCTION tddfpt_total_number_of_states
770
771! **************************************************************************************************
772!> \brief Create a shift operator on virtual/open shell space
773!> Shift operator = Edelta*Q Q: projector on virtual space (1-PS)
774!> projector on open shell space PosS
775!> \param qs_env the qs_env that is perturbed by this p_env
776!> \param gs_mos ...
777!> \param matrix_ks ...
778!> \param ev_shift ...
779!> \param eos_shift ...
780!> \par History
781!> 02.04.2019 adapted for TDDFT use from p_env (JGH)
782!> \author JGH
783! **************************************************************************************************
784 SUBROUTINE ev_shift_operator(qs_env, gs_mos, matrix_ks, ev_shift, eos_shift)
785
786 TYPE(qs_environment_type), POINTER :: qs_env
787 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
788 POINTER :: gs_mos
789 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
790 REAL(kind=dp), INTENT(IN) :: ev_shift, eos_shift
791
792 CHARACTER(len=*), PARAMETER :: routinen = 'ev_shift_operator'
793
794 INTEGER :: handle, ispin, n_spins, na, nb, nhomo, &
795 nl, nos, nrow, nu, nvirt
796 TYPE(cp_fm_struct_type), POINTER :: fmstruct
797 TYPE(cp_fm_type) :: cmos, cvec
798 TYPE(cp_fm_type), POINTER :: coeff
799 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
800 TYPE(dbcsr_type), POINTER :: smat
801 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
802
803 CALL timeset(routinen, handle)
804
805 n_spins = SIZE(gs_mos)
806 cpassert(n_spins == SIZE(matrix_ks))
807
808 IF (eos_shift /= 0.0_dp .AND. n_spins > 1) THEN
809 cpabort("eos_shift not implemented")
810 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
811 smat => matrix_s(1)%matrix
812 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
813 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
814 nl = min(na, nb)
815 nu = max(na, nb)
816 ! open shell orbital shift
817 DO ispin = 1, n_spins
818 coeff => gs_mos(ispin)%mos_occ
819 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
820 IF (nhomo == nu) THEN
821 ! downshift with -eos_shift using occupied orbitals
822 nos = nu - nl
823 CALL cp_fm_create(cmos, fmstruct)
824 CALL cp_fm_get_info(coeff, nrow_global=nrow)
825 CALL cp_fm_to_fm_submat(coeff, cmos, nrow, nos, 1, nl + 1, 1, 1)
826 CALL cp_fm_create(cvec, fmstruct)
827 CALL cp_dbcsr_sm_fm_multiply(smat, cmos, cvec, nos, 1.0_dp, 0.0_dp)
828 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
829 alpha=-eos_shift, keep_sparsity=.true.)
830 CALL cp_fm_release(cmos)
831 CALL cp_fm_release(cvec)
832 ELSE
833 ! upshift with eos_shift using virtual orbitals
834 coeff => gs_mos(ispin)%mos_virt
835 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
836 nos = nu - nhomo
837 cpassert(nvirt >= nos)
838 CALL cp_fm_create(cvec, fmstruct)
839 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
840 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
841 alpha=eos_shift, keep_sparsity=.true.)
842 CALL cp_fm_release(cvec)
843 END IF
844 END DO
845 ! virtual shift
846 IF (ev_shift /= 0.0_dp) THEN
847 DO ispin = 1, n_spins
848 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
849 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
850 coeff => gs_mos(ispin)%mos_occ
851 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
852 CALL cp_fm_create(cvec, fmstruct)
853 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
854 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
855 alpha=-ev_shift, keep_sparsity=.true.)
856 CALL cp_fm_release(cvec)
857 IF (nhomo < nu) THEN
858 nos = nu - nhomo
859 coeff => gs_mos(ispin)%mos_virt
860 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
861 cpassert(nvirt >= nos)
862 CALL cp_fm_create(cvec, fmstruct)
863 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
864 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
865 alpha=-ev_shift, keep_sparsity=.true.)
866 CALL cp_fm_release(cvec)
867 END IF
868 END DO
869 END IF
870 ELSE
871 ! virtual shift
872 IF (ev_shift /= 0.0_dp) THEN
873 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
874 smat => matrix_s(1)%matrix
875 DO ispin = 1, n_spins
876 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
877 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
878 coeff => gs_mos(ispin)%mos_occ
879 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
880 CALL cp_fm_create(cvec, fmstruct)
881 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
882 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
883 alpha=-ev_shift, keep_sparsity=.true.)
884 CALL cp_fm_release(cvec)
885 END DO
886 END IF
887 END IF
888 ! set eigenvalues
889 IF (eos_shift == 0.0_dp .OR. n_spins == 1) THEN
890 DO ispin = 1, n_spins
891 IF (ALLOCATED(gs_mos(ispin)%evals_virt)) THEN
892 gs_mos(ispin)%evals_virt(:) = gs_mos(ispin)%evals_virt(:) + ev_shift
893 END IF
894 END DO
895 ELSE
896 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
897 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
898 nl = min(na, nb)
899 nu = max(na, nb)
900 nos = nu - nl
901 IF (na == nu) THEN
902 IF (ALLOCATED(gs_mos(1)%evals_occ)) THEN
903 gs_mos(1)%evals_occ(nl + 1:nu) = gs_mos(1)%evals_occ(nl + 1:nu) - eos_shift
904 END IF
905 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
906 gs_mos(1)%evals_virt(:) = gs_mos(1)%evals_virt(:) + ev_shift
907 END IF
908 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
909 gs_mos(2)%evals_virt(1:nos) = gs_mos(2)%evals_virt(1:nos) + eos_shift
910 gs_mos(2)%evals_virt(nos + 1:) = gs_mos(2)%evals_virt(nos + 1:) + ev_shift
911 END IF
912 ELSE
913 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
914 gs_mos(1)%evals_virt(1:nos) = gs_mos(1)%evals_virt(1:nos) + eos_shift
915 gs_mos(1)%evals_virt(nos + 1:) = gs_mos(1)%evals_virt(nos + 1:) + ev_shift
916 END IF
917 IF (ALLOCATED(gs_mos(2)%evals_occ)) THEN
918 gs_mos(2)%evals_occ(nl + 1:nu) = gs_mos(2)%evals_occ(nl + 1:nu) - eos_shift
919 END IF
920 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
921 gs_mos(2)%evals_virt(:) = gs_mos(2)%evals_virt(:) + ev_shift
922 END IF
923 END IF
924 END IF
925
926 CALL timestop(handle)
927
928 END SUBROUTINE ev_shift_operator
929
930! **************************************************************************************************
931!> \brief Generate missed guess vectors.
932!> \param evects guess vectors distributed across all processors (initialised on exit)
933!> \param evals guessed transition energies (initialised on exit)
934!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
935!> \param log_unit output unit
936!> \param tddfpt_control ...
937!> \param qs_env ...
938!> \param nspins ...
939!> \par History
940!> * 05.2016 created as tddfpt_guess() [Sergey Chulkov]
941!> * 06.2016 renamed, altered prototype, supports spin-polarised density [Sergey Chulkov]
942!> * 01.2017 simplified prototype, do not compute all possible singly-excited states
943!> [Sergey Chulkov]
944!> \note \parblock
945!> Based on the subroutine co_initial_guess() which was originally created by
946!> Thomas Chassaing on 06.2003.
947!>
948!> Only not associated guess vectors 'evects(spin, state)%matrix' are allocated and
949!> initialised; associated vectors assumed to be initialised elsewhere (e.g. using
950!> a restart file).
951!> \endparblock
952! **************************************************************************************************
953 SUBROUTINE tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, qs_env, nspins)
954 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: evects
955 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: evals
956 INTEGER, INTENT(in) :: nspins
957 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
958 TYPE(tddfpt2_control_type), INTENT(in), POINTER :: tddfpt_control
959 INTEGER, INTENT(in) :: log_unit
960 TYPE(tddfpt_ground_state_mos), DIMENSION(nspins), &
961 INTENT(in) :: gs_mos
962
963 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_guess_vectors'
964
965 CHARACTER(len=5) :: spin_label1, spin_label2
966 INTEGER :: handle, imo_occ, imo_virt, ind, ispin, istate, jspin, nstates, &
967 nstates_occ_virt_alpha, nstates_selected, spin1, spin2, total
968 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
969 INTEGER, DIMENSION(maxspins) :: nmo_occ_avail, nmo_occ_selected, &
970 nmo_virt_selected
971 REAL(kind=dp) :: e_occ
972 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_virt_minus_occ, gw_occ, gw_virt
973 TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
974 TYPE(excited_energy_type), POINTER :: ex_env
975
976 CALL timeset(routinen, handle)
977
978 nstates = SIZE(evects, 2)
979
980 IF (debug_this_module) THEN
981 cpassert(nstates > 0)
982 cpassert(nspins == 1 .OR. nspins == 2)
983 END IF
984
985 NULLIFY (ex_env)
986 CALL get_qs_env(qs_env, exstate_env=ex_env)
987
988 DO ispin = 1, nspins
989 ! number of occupied orbitals for each spin component
990 nmo_occ_avail(ispin) = SIZE(gs_mos(ispin)%evals_occ)
991 ! number of occupied and virtual orbitals which can potentially
992 ! contribute to the excited states in question.
993 nmo_occ_selected(ispin) = min(nmo_occ_avail(ispin), nstates)
994 nmo_virt_selected(ispin) = min(SIZE(gs_mos(ispin)%evals_virt), nstates)
995
996 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct_evects(ispin)%struct)
997 END DO
998
999 ! TO DO: the variable 'nstates_selected' should probably be declared as INTEGER(kind=int_8),
1000 ! however we need a special version of the subroutine sort() in order to do so
1001 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1002 nstates_selected = dot_product(nmo_occ_selected(1:nspins), nmo_virt_selected(1:nspins))
1003 ELSE
1004 nstates_selected = nmo_occ_selected(1)*nmo_virt_selected(2)
1005 END IF
1006
1007 ALLOCATE (inds(nstates_selected))
1008 ALLOCATE (e_virt_minus_occ(nstates_selected))
1009
1010 istate = 0
1011 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1012 ! Guess for spin-conserving TDDFT
1013 DO ispin = 1, nspins
1014 ! if do_bse and do_gw, take gw zeroth order
1015 IF (tddfpt_control%do_bse) THEN
1016 ALLOCATE (gw_virt(nmo_virt_selected(ispin)), gw_occ(nmo_occ_selected(ispin)))
1017 total = nmo_virt_selected(ispin) + nmo_occ_selected(ispin)
1018 gw_virt(1:nmo_virt_selected(ispin)) = ex_env%gw_eigen((nmo_occ_selected(ispin) + 1):total)
1019 gw_occ(1:nmo_occ_selected(ispin)) = ex_env%gw_eigen(1:nmo_occ_selected(ispin))
1020 END IF
1021
1022 DO imo_occ = 1, nmo_occ_selected(ispin)
1023 ! Here imo_occ enumerate Occupied orbitals in inverse order (from the last to the first element)
1024 IF (.NOT. tddfpt_control%do_bse) THEN
1025 e_occ = gs_mos(ispin)%evals_occ(nmo_occ_avail(ispin) - imo_occ + 1)
1026 ELSE
1027 e_occ = gw_occ(nmo_occ_avail(ispin) - imo_occ + 1)
1028 END IF
1029
1030 DO imo_virt = 1, nmo_virt_selected(ispin)
1031 istate = istate + 1
1032 IF (.NOT. tddfpt_control%do_bse) THEN
1033 e_virt_minus_occ(istate) = gs_mos(ispin)%evals_virt(imo_virt) - e_occ
1034 ELSE
1035 e_virt_minus_occ(istate) = gw_virt(imo_virt) - e_occ
1036 END IF
1037 END DO
1038 END DO
1039
1040 IF (tddfpt_control%do_bse) THEN
1041 DEALLOCATE (gw_virt, gw_occ)
1042 END IF
1043 END DO
1044 ELSE
1045 ! Guess for spin-flip TDDFT
1046 DO imo_occ = 1, nmo_occ_selected(1)
1047 ! Here imo_occ enumerate alpha Occupied orbitals in inverse order (from the last to the first element)
1048 e_occ = gs_mos(1)%evals_occ(nmo_occ_avail(1) - imo_occ + 1)
1049
1050 DO imo_virt = 1, nmo_virt_selected(2)
1051 istate = istate + 1
1052 e_virt_minus_occ(istate) = gs_mos(2)%evals_virt(imo_virt) - e_occ
1053 END DO
1054 END DO
1055 END IF
1056
1057 IF (debug_this_module) THEN
1058 cpassert(istate == nstates_selected)
1059 END IF
1060
1061 CALL sort(e_virt_minus_occ, nstates_selected, inds)
1062
1063 ! Labels and spin component for closed-shell
1064 IF (nspins == 1) THEN
1065 spin1 = 1
1066 spin2 = spin1
1067 spin_label1 = ' '
1068 spin_label2 = spin_label1
1069 ! Labels and spin component for spin-flip excitations
1070 ELSE IF (tddfpt_control%spinflip .NE. no_sf_tddfpt) THEN
1071 spin1 = 1
1072 spin2 = 2
1073 spin_label1 = '(alp)'
1074 spin_label2 = '(bet)'
1075 END IF
1076
1077 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1078 ! Calculate maximum number of alpha excitations
1079 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(1)
1080 ELSE
1081 ! Calculate maximum number of spin-flip excitations
1082 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(2)
1083 END IF
1084 IF (log_unit > 0) THEN
1085 WRITE (log_unit, "(1X,A)") "", &
1086 "-------------------------------------------------------------------------------", &
1087 "- TDDFPT Initial Guess -", &
1088 "-------------------------------------------------------------------------------"
1089 WRITE (log_unit, '(T11,A)') "State Occupied -> Virtual Excitation"
1090 WRITE (log_unit, '(T11,A)') "number orbital orbital energy (eV)"
1091 WRITE (log_unit, '(1X,79("-"))')
1092 END IF
1093
1094 DO istate = 1, nstates
1095 ! Initial guess vector read from restart file
1096 IF (ASSOCIATED(evects(1, istate)%matrix_struct)) THEN
1097 IF (log_unit > 0) &
1098 WRITE (log_unit, '(T7,I8,T28,A19,T60,F14.5)') &
1099 istate, "*** restarted ***", evals(istate)*evolt
1100 ! New initial guess vector
1101 ELSE
1102 ! Index of excited state - 1
1103 ind = inds(istate) - 1
1104
1105 ! Labels and spin component for open-shell spin-conserving excitations
1106 IF ((nspins > 1) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1107 IF (ind < nstates_occ_virt_alpha) THEN
1108 spin1 = 1
1109 spin2 = 1
1110 spin_label1 = '(alp)'
1111 spin_label2 = '(alp)'
1112 ELSE
1113 ind = ind - nstates_occ_virt_alpha
1114 spin1 = 2
1115 spin2 = 2
1116 spin_label1 = '(bet)'
1117 spin_label2 = '(bet)'
1118 END IF
1119 END IF
1120
1121 ! Recover index of occupied MO (imo_occ) and unoccupied MO (imo_virt)
1122 ! associated to the excited state index (ind+1)
1123 imo_occ = nmo_occ_avail(spin1) - ind/nmo_virt_selected(spin2)
1124 imo_virt = mod(ind, nmo_virt_selected(spin2)) + 1
1125 ! Assign initial guess for excitation energy
1126 evals(istate) = e_virt_minus_occ(istate)
1127
1128 IF (log_unit > 0) &
1129 WRITE (log_unit, '(T7,I8,T24,I8,T37,A5,T45,I8,T54,A5,T60,F14.5)') &
1130 istate, imo_occ, spin_label1, nmo_occ_avail(spin2) + imo_virt, spin_label2, e_virt_minus_occ(istate)*evolt
1131
1132 DO jspin = 1, SIZE(evects, 1)
1133 ! .NOT. ASSOCIATED(evects(jspin, istate)%matrix_struct))
1134 CALL cp_fm_create(evects(jspin, istate), fm_struct_evects(jspin)%struct)
1135 CALL cp_fm_set_all(evects(jspin, istate), 0.0_dp)
1136
1137 IF (jspin == spin1) &
1138 ! Half transform excitation vector to ao space:
1139 ! evects_mi = c_ma*X_ai
1140 CALL cp_fm_to_fm(gs_mos(spin2)%mos_virt, evects(spin1, istate), &
1141 ncol=1, source_start=imo_virt, target_start=imo_occ)
1142 END DO
1143 END IF
1144 END DO
1145
1146 IF (log_unit > 0) THEN
1147 WRITE (log_unit, '(/,T7,A,T50,I24)') 'Number of active states:', tddfpt_total_number_of_states(tddfpt_control, gs_mos)
1148 WRITE (log_unit, "(1X,A)") &
1149 "-------------------------------------------------------------------------------"
1150 END IF
1151
1152 DEALLOCATE (e_virt_minus_occ)
1153 DEALLOCATE (inds)
1154
1155 CALL timestop(handle)
1156
1157 END SUBROUTINE tddfpt_guess_vectors
1158
1159END 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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
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_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:368
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:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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:2191
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_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:1009
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:1472
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_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:589
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:589
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:589
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:589
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:589
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:1691
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, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_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: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: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: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:838
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_guess_vectors
subroutine, public tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, qs_env, nspins)
Generate missed guess vectors.
Definition qs_tddfpt2_utils.F:954
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:558
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:248
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:603
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:103
qs_tddfpt2_utils::tddfpt_total_number_of_states
pure integer(kind=int_8) function, public tddfpt_total_number_of_states(tddfpt_control, gs_mos)
Compute the number of possible singly excited states (occ -> virt)
Definition qs_tddfpt2_utils.F:747
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: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:602
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:487
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_p_type
Definition cp_fm_struct.F:100
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
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:763
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:46
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:86