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qs_tddfpt2_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_utils
9 USE cell_types, ONLY: cell_type
10 USE cp_array_utils, ONLY: cp_1d_r_p_type
11 USE cp_blacs_env, ONLY: cp_blacs_env_type
12 USE cp_control_types, ONLY: dft_control_type,&
13 tddfpt2_control_type
14 USE cp_dbcsr_api, ONLY: dbcsr_add,&
15 dbcsr_copy,&
16 dbcsr_get_info,&
17 dbcsr_init_p,&
18 dbcsr_p_type,&
19 dbcsr_type
20 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
21 cp_dbcsr_plus_fm_fm_t,&
22 cp_dbcsr_sm_fm_multiply,&
23 dbcsr_allocate_matrix_set
24 USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
25 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
26 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
27 fm_pool_create_fm
28 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
29 cp_fm_struct_release,&
30 cp_fm_struct_type
31 USE cp_fm_types, ONLY: cp_fm_create,&
32 cp_fm_get_info,&
33 cp_fm_release,&
34 cp_fm_set_all,&
35 cp_fm_to_fm,&
36 cp_fm_to_fm_submat,&
37 cp_fm_type
38 USE cp_log_handling, ONLY: cp_get_default_logger,&
39 cp_logger_get_default_io_unit,&
40 cp_logger_type
41 USE exstates_types, ONLY: excited_energy_type
42 USE input_constants, ONLY: &
43 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_restore, no_sf_tddfpt, oe_gllb, &
44 oe_lb, oe_none, oe_saop, oe_shift
45 USE input_section_types, ONLY: section_vals_create,&
46 section_vals_get,&
47 section_vals_get_subs_vals,&
48 section_vals_release,&
49 section_vals_retain,&
50 section_vals_set_subs_vals,&
51 section_vals_type,&
52 section_vals_val_get
53 USE kinds, ONLY: dp,&
54 int_8
55 USE message_passing, ONLY: mp_para_env_type
56 USE parallel_gemm_api, ONLY: parallel_gemm
57 USE physcon, ONLY: evolt
58 USE qs_environment_types, ONLY: get_qs_env,&
59 qs_environment_type
60 USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
61 USE qs_ks_types, ONLY: qs_ks_env_type,&
62 set_ks_env
63 USE qs_mo_types, ONLY: allocate_mo_set,&
64 deallocate_mo_set,&
65 get_mo_set,&
66 init_mo_set,&
67 mo_set_type
68 USE qs_scf_methods, ONLY: eigensolver
69 USE qs_scf_post_gpw, ONLY: make_lumo_gpw
70 USE qs_scf_types, ONLY: ot_method_nr,&
71 qs_scf_env_type
72 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
73 USE tblite_ks_matrix, ONLY: build_tblite_ks_matrix
74 USE util, ONLY: sort
75 USE xc_pot_saop, ONLY: add_saop_pot
76 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
77#include "./base/base_uses.f90"
78
79 IMPLICIT NONE
80
81 PRIVATE
82
83 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_utils'
84
85 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
86 ! number of first derivative components (3: d/dx, d/dy, d/dz)
87 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
88 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
89
90 PUBLIC :: tddfpt_init_ground_state_mos, tddfpt_release_ground_state_mos
91 PUBLIC :: tddfpt_guess_vectors, tddfpt_init_mos, tddfpt_oecorr
92 PUBLIC :: tddfpt_total_number_of_states
93
94! **************************************************************************************************
95
96CONTAINS
97
98! **************************************************************************************************
99!> \brief Prepare MOs for TDDFPT Calculations
100!> \param qs_env Quickstep environment
101!> \param gs_mos ...
102!> \param iounit ...
103! **************************************************************************************************
104 SUBROUTINE tddfpt_init_mos(qs_env, gs_mos, iounit)
105 TYPE(qs_environment_type), POINTER :: qs_env
106 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
107 POINTER :: gs_mos
108 INTEGER, INTENT(IN) :: iounit
109
110 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_mos'
111
112 INTEGER :: handle, ispin, nmo_avail, nmo_occ, &
113 nmo_virt, nspins
114 INTEGER, DIMENSION(2, 2) :: moc, mvt
115 LOGICAL :: print_virtuals_newtonx
116 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt_spin
117 TYPE(cell_type), POINTER :: cell
118 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: evals_virt
119 TYPE(cp_blacs_env_type), POINTER :: blacs_env
120 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
121 TARGET :: mos_virt
122 TYPE(cp_fm_type), POINTER :: mos_virt_spin
123 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
124 TYPE(dft_control_type), POINTER :: dft_control
125 TYPE(excited_energy_type), POINTER :: ex_env
126 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
127 TYPE(qs_ks_env_type), POINTER :: ks_env
128 TYPE(qs_scf_env_type), POINTER :: scf_env
129 TYPE(section_vals_type), POINTER :: print_section
130 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
131
132 CALL timeset(routinen, handle)
133
134 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, dft_control=dft_control, &
135 matrix_ks=matrix_ks, matrix_s=matrix_s, mos=mos, scf_env=scf_env)
136 tddfpt_control => dft_control%tddfpt2_control
137 IF ((tddfpt_control%do_bse) .OR. (tddfpt_control%do_bse_w_only) .OR. &
138 (tddfpt_control%do_bse_gw_only)) THEN
139 NULLIFY (ks_env, ex_env)
140 CALL get_qs_env(qs_env, exstate_env=ex_env, ks_env=ks_env)
141 CALL dbcsr_copy(matrix_ks(1)%matrix, ex_env%matrix_ks(1)%matrix)
142 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
143 END IF
144
145 cpassert(.NOT. ASSOCIATED(gs_mos))
146 ! obtain occupied and virtual (unoccupied) ground-state Kohn-Sham orbitals
147 nspins = dft_control%nspins
148 ALLOCATE (gs_mos(nspins))
149
150 ! check if virtuals should be constructed for NAMD interface with NEWTONX
151 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
152 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_VIRTUALS", l_val=print_virtuals_newtonx)
153
154 ! when the number of unoccupied orbitals is limited and OT has been used
155 ! for the ground-state DFT calculation,
156 ! compute the missing unoccupied orbitals using OT as well.
157 NULLIFY (evals_virt, evals_virt_spin, mos_virt_spin)
158 IF (ASSOCIATED(scf_env)) THEN
159 IF ((scf_env%method == ot_method_nr .AND. tddfpt_control%nlumo > 0) .OR. &
160 (scf_env%method == ot_method_nr .AND. print_virtuals_newtonx)) THEN
161 ! As OT with ADDED_MOS/=0 is currently not implemented, the following block is equivalent to:
162 ! nmo_virt = tddfpt_control%nlumo
163 ! number of already computed unoccupied orbitals (added_mos) .
164 nmo_virt = huge(0)
165 DO ispin = 1, nspins
166 CALL get_mo_set(mos(ispin), nmo=nmo_avail, homo=nmo_occ)
167 nmo_virt = min(nmo_virt, nmo_avail - nmo_occ)
168 END DO
169 ! number of unoccupied orbitals to compute
170 nmo_virt = tddfpt_control%nlumo - nmo_virt
171 IF (.NOT. print_virtuals_newtonx) THEN
172 IF (nmo_virt > 0) THEN
173 ALLOCATE (evals_virt(nspins), mos_virt(nspins))
174 ! the number of actually computed unoccupied orbitals will be stored as 'nmo_avail'
175 CALL make_lumo_gpw(qs_env, scf_env, mos_virt, evals_virt, nmo_virt, nmo_avail)
176 END IF
177 END IF
178 END IF
179 END IF
180
181 DO ispin = 1, nspins
182 IF (ASSOCIATED(evals_virt)) THEN
183 evals_virt_spin => evals_virt(ispin)%array
184 ELSE
185 NULLIFY (evals_virt_spin)
186 END IF
187 IF (ALLOCATED(mos_virt)) THEN
188 mos_virt_spin => mos_virt(ispin)
189 ELSE
190 NULLIFY (mos_virt_spin)
191 END IF
192 CALL tddfpt_init_ground_state_mos(gs_mos=gs_mos(ispin), mo_set=mos(ispin), &
193 nlumo=tddfpt_control%nlumo, &
194 blacs_env=blacs_env, cholesky_method=cholesky_restore, &
195 matrix_ks=matrix_ks(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
196 mos_virt=mos_virt_spin, evals_virt=evals_virt_spin, &
197 qs_env=qs_env)
198 END DO
199
200 moc = 0
201 mvt = 0
202 DO ispin = 1, nspins
203 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=moc(1, ispin), ncol_global=moc(2, ispin))
204 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, nrow_global=mvt(1, ispin), ncol_global=mvt(2, ispin))
205 END DO
206 IF (iounit > 0) THEN
207 WRITE (iounit, "(T2,A,T36,A)") "TDDFPT| Molecular Orbitals:", &
208 " Spin AOs Occ Virt Total"
209 DO ispin = 1, nspins
210 WRITE (iounit, "(T2,A,T37,I4,4I10)") "TDDFPT| ", ispin, moc(1, ispin), moc(2, ispin), &
211 mvt(2, ispin), moc(2, ispin) + mvt(2, ispin)
212 END DO
213 END IF
214
215 IF (ASSOCIATED(evals_virt)) THEN
216 DO ispin = 1, SIZE(evals_virt)
217 IF (ASSOCIATED(evals_virt(ispin)%array)) DEALLOCATE (evals_virt(ispin)%array)
218 END DO
219 DEALLOCATE (evals_virt)
220 END IF
221
222 CALL cp_fm_release(mos_virt)
223
224 CALL timestop(handle)
225
226 END SUBROUTINE tddfpt_init_mos
227
228! **************************************************************************************************
229!> \brief Generate all virtual molecular orbitals for a given spin by diagonalising
230!> the corresponding Kohn-Sham matrix.
231!> \param gs_mos structure to store occupied and virtual molecular orbitals
232!> (allocated and initialised on exit)
233!> \param mo_set ground state molecular orbitals for a given spin
234!> \param nlumo number of unoccupied states to consider (-1 means all states)
235!> \param blacs_env BLACS parallel environment
236!> \param cholesky_method Cholesky method to compute the inverse overlap matrix
237!> \param matrix_ks Kohn-Sham matrix for a given spin
238!> \param matrix_s overlap matrix
239!> \param mos_virt precomputed (OT) expansion coefficients of virtual molecular orbitals
240!> (in addition to the ADDED_MOS, if present). NULL when no OT is in use.
241!> \param evals_virt orbital energies of precomputed (OT) virtual molecular orbitals.
242!> NULL when no OT is in use.
243!> \param qs_env ...
244!> \par History
245!> * 05.2016 created as tddfpt_lumos() [Sergey Chulkov]
246!> * 06.2016 renamed, altered prototype [Sergey Chulkov]
247!> * 04.2019 limit the number of unoccupied states, orbital energy correction [Sergey Chulkov]
248! **************************************************************************************************
249 SUBROUTINE tddfpt_init_ground_state_mos(gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, &
250 mos_virt, evals_virt, qs_env)
251 TYPE(tddfpt_ground_state_mos) :: gs_mos
252 TYPE(mo_set_type), INTENT(IN) :: mo_set
253 INTEGER, INTENT(in) :: nlumo
254 TYPE(cp_blacs_env_type), POINTER :: blacs_env
255 INTEGER, INTENT(in) :: cholesky_method
256 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
257 TYPE(cp_fm_type), INTENT(IN), POINTER :: mos_virt
258 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt
259 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
260
261 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_init_ground_state_mos'
262 REAL(kind=dp), PARAMETER :: eps_dp = epsilon(0.0_dp)
263
264 INTEGER :: cholesky_method_inout, handle, icol_global, icol_local, imo, iounit, irow_global, &
265 irow_local, nao, ncol_local, nelectrons, nmo_occ, nmo_scf, nmo_virt, nrow_local, sign_int
266 INTEGER, ALLOCATABLE, DIMENSION(:) :: minrow_neg_array, minrow_pos_array, &
267 sum_sign_array
268 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
269 LOGICAL :: do_eigen, print_phases
270 REAL(kind=dp) :: element, maxocc
271 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
272 POINTER :: my_block
273 REAL(kind=dp), DIMENSION(:), POINTER :: mo_evals_extended, mo_occ_extended, &
274 mo_occ_scf
275 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct, ao_mo_occ_fm_struct, &
276 ao_mo_virt_fm_struct, wfn_fm_struct
277 TYPE(cp_fm_type) :: matrix_ks_fm, ortho_fm, work_fm, &
278 work_fm_virt
279 TYPE(cp_fm_type), POINTER :: mo_coeff_extended
280 TYPE(cp_logger_type), POINTER :: logger
281 TYPE(mo_set_type), POINTER :: mos_extended
282 TYPE(mp_para_env_type), POINTER :: para_env
283 TYPE(section_vals_type), POINTER :: print_section
284
285 CALL timeset(routinen, handle)
286
287 NULLIFY (logger)
288 logger => cp_get_default_logger()
289 iounit = cp_logger_get_default_io_unit(logger)
290
291 CALL blacs_env%get(para_env=para_env)
292
293 CALL get_mo_set(mo_set, nao=nao, nmo=nmo_scf, homo=nmo_occ, maxocc=maxocc, &
294 nelectron=nelectrons, occupation_numbers=mo_occ_scf)
295
296 print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
297 CALL section_vals_val_get(print_section, "NAMD_PRINT%PRINT_PHASES", l_val=print_phases)
298
299 nmo_virt = nao - nmo_occ
300 IF (nlumo >= 0) &
301 nmo_virt = min(nmo_virt, nlumo)
302
303 IF (nmo_virt <= 0) &
304 CALL cp_abort(__location__, &
305 'At least one unoccupied molecular orbital is required to calculate excited states.')
306
307 do_eigen = .false.
308 ! diagonalise the Kohn-Sham matrix one more time if the number of available unoccupied states are too small
309 IF (ASSOCIATED(evals_virt)) THEN
310 cpassert(ASSOCIATED(mos_virt))
311 IF (nmo_virt > nmo_scf - nmo_occ + SIZE(evals_virt)) do_eigen = .true.
312 ELSE
313 IF (nmo_virt > nmo_scf - nmo_occ) do_eigen = .true.
314 END IF
315
316 ! ++ allocate storage space for gs_mos
317 NULLIFY (ao_mo_occ_fm_struct, ao_mo_virt_fm_struct)
318 ! Tiny fix (A.Sinyavskiy)
319 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
320 ncol_global=nmo_occ, context=blacs_env)
321 CALL cp_fm_struct_create(ao_mo_virt_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
322 ncol_global=nmo_virt, context=blacs_env)
323
324 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
325 ALLOCATE (gs_mos%mos_occ, gs_mos%mos_virt)
326 CALL cp_fm_create(gs_mos%mos_occ, ao_mo_occ_fm_struct)
327 CALL cp_fm_create(gs_mos%mos_virt, ao_mo_virt_fm_struct)
328 gs_mos%nmo_occ = nmo_occ
329
330 ALLOCATE (gs_mos%evals_occ(nmo_occ))
331 ALLOCATE (gs_mos%evals_virt(nmo_virt))
332 ALLOCATE (gs_mos%phases_occ(nmo_occ))
333 ALLOCATE (gs_mos%phases_virt(nmo_virt))
334
335 ! ++ nullify pointers
336 NULLIFY (ao_ao_fm_struct, wfn_fm_struct)
337 NULLIFY (mos_extended, mo_coeff_extended, mo_evals_extended, mo_occ_extended)
338
339 IF (do_eigen) THEN
340 ! ++ set of molecular orbitals
341 CALL cp_fm_struct_create(ao_ao_fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
342 CALL cp_fm_struct_create(wfn_fm_struct, nrow_global=nao, ncol_global=nmo_occ + nmo_virt, context=blacs_env)
343 ALLOCATE (mos_extended)
344 CALL allocate_mo_set(mos_extended, nao, nmo_occ + nmo_virt, nelectrons, &
345 REAL(nelectrons, dp), maxocc, flexible_electron_count=0.0_dp)
346 CALL init_mo_set(mos_extended, fm_struct=wfn_fm_struct, name="mos-extended")
347 CALL cp_fm_struct_release(wfn_fm_struct)
348 CALL get_mo_set(mos_extended, mo_coeff=mo_coeff_extended, &
349 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
350
351 ! use the explicit loop in order to avoid temporary arrays.
352 !
353 ! The assignment statement : mo_occ_extended(1:nmo_scf) = mo_occ_scf(1:nmo_scf)
354 ! implies temporary arrays as a compiler does not know in advance that the pointers
355 ! on both sides of the statement point to non-overlapped memory regions
356 DO imo = 1, nmo_scf
357 mo_occ_extended(imo) = mo_occ_scf(imo)
358 END DO
359 mo_occ_extended(nmo_scf + 1:) = 0.0_dp
360
361 ! ++ allocate temporary matrices
362 CALL cp_fm_create(matrix_ks_fm, ao_ao_fm_struct)
363 CALL cp_fm_create(ortho_fm, ao_ao_fm_struct)
364 CALL cp_fm_create(work_fm, ao_ao_fm_struct)
365 CALL cp_fm_struct_release(ao_ao_fm_struct)
366
367 ! some stuff from the subroutine general_eigenproblem()
368 CALL copy_dbcsr_to_fm(matrix_s, ortho_fm)
369 CALL copy_dbcsr_to_fm(matrix_ks, matrix_ks_fm)
370
371 IF (cholesky_method == cholesky_dbcsr) THEN
372 cpabort('CHOLESKY DBCSR_INVERSE is not implemented in TDDFT.')
373 ELSE IF (cholesky_method == cholesky_off) THEN
374 cpabort('CHOLESKY OFF is not implemented in TDDFT.')
375 ELSE
376 CALL cp_fm_cholesky_decompose(ortho_fm)
377 IF (cholesky_method == cholesky_inverse) THEN
378 CALL cp_fm_triangular_invert(ortho_fm)
379 END IF
380
381 ! need to store 'cholesky_method' in a temporary variable, as the subroutine eigensolver()
382 ! will update this variable
383 cholesky_method_inout = cholesky_method
384 CALL eigensolver(matrix_ks_fm=matrix_ks_fm, mo_set=mos_extended, ortho=ortho_fm, &
385 work=work_fm, cholesky_method=cholesky_method_inout, &
386 do_level_shift=.false., level_shift=0.0_dp, use_jacobi=.false.)
387 END IF
388
389 ! -- clean up needless matrices
390 CALL cp_fm_release(work_fm)
391 CALL cp_fm_release(ortho_fm)
392 CALL cp_fm_release(matrix_ks_fm)
393 ELSE
394 CALL get_mo_set(mo_set, mo_coeff=mo_coeff_extended, &
395 eigenvalues=mo_evals_extended, occupation_numbers=mo_occ_extended)
396 END IF
397
398 ! compute the phase of molecular orbitals;
399 ! matrix work_fm holds occupied molecular orbital coefficients distributed among all the processors
400 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
401 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
402 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
403
404 CALL cp_fm_to_fm(mo_coeff_extended, work_fm, ncol=nmo_occ, source_start=1, target_start=1)
405 CALL cp_fm_get_info(work_fm, nrow_local=nrow_local, ncol_local=ncol_local, &
406 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
407
408 ALLOCATE (minrow_neg_array(nmo_occ), minrow_pos_array(nmo_occ), sum_sign_array(nmo_occ))
409 minrow_neg_array(:) = nao
410 minrow_pos_array(:) = nao
411 sum_sign_array(:) = 0
412 DO icol_local = 1, ncol_local
413 icol_global = col_indices(icol_local)
414
415 DO irow_local = 1, nrow_local
416 element = my_block(irow_local, icol_local)
417
418 sign_int = 0
419 IF (element >= eps_dp) THEN
420 sign_int = 1
421 ELSE IF (element <= -eps_dp) THEN
422 sign_int = -1
423 END IF
424
425 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
426
427 irow_global = row_indices(irow_local)
428 IF (sign_int > 0) THEN
429 IF (minrow_pos_array(icol_global) > irow_global) &
430 minrow_pos_array(icol_global) = irow_global
431 ELSE IF (sign_int < 0) THEN
432 IF (minrow_neg_array(icol_global) > irow_global) &
433 minrow_neg_array(icol_global) = irow_global
434 END IF
435 END DO
436 END DO
437
438 CALL para_env%sum(sum_sign_array)
439 CALL para_env%min(minrow_neg_array)
440 CALL para_env%min(minrow_pos_array)
441
442 DO icol_local = 1, nmo_occ
443 IF (sum_sign_array(icol_local) > 0) THEN
444 ! most of the expansion coefficients are positive => MO's phase = +1
445 gs_mos%phases_occ(icol_local) = 1.0_dp
446 ELSE IF (sum_sign_array(icol_local) < 0) THEN
447 ! most of the expansion coefficients are negative => MO's phase = -1
448 gs_mos%phases_occ(icol_local) = -1.0_dp
449 ELSE
450 ! equal number of positive and negative expansion coefficients
451 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
452 ! the first positive expansion coefficient has a lower index then
453 ! the first negative expansion coefficient; MO's phase = +1
454 gs_mos%phases_occ(icol_local) = 1.0_dp
455 ELSE
456 ! MO's phase = -1
457 gs_mos%phases_occ(icol_local) = -1.0_dp
458 END IF
459 END IF
460 END DO
461
462 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
463
464 ! return the requested occupied and virtual molecular orbitals and corresponding orbital energies
465 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_occ, ncol=nmo_occ, source_start=1, target_start=1)
466 gs_mos%evals_occ(1:nmo_occ) = mo_evals_extended(1:nmo_occ)
467
468 IF (ASSOCIATED(evals_virt) .AND. (.NOT. do_eigen) .AND. nmo_virt > nmo_scf - nmo_occ) THEN
469 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_scf - nmo_occ, &
470 source_start=nmo_occ + 1, target_start=1)
471 CALL cp_fm_to_fm(mos_virt, gs_mos%mos_virt, ncol=nmo_virt - (nmo_scf - nmo_occ), &
472 source_start=1, target_start=nmo_scf - nmo_occ + 1)
473 gs_mos%evals_virt(1:nmo_scf - nmo_occ) = evals_virt(nmo_occ + 1:nmo_occ + nmo_scf)
474 gs_mos%evals_virt(nmo_scf - nmo_occ + 1:nmo_virt) = evals_virt(1:nmo_virt - (nmo_scf - nmo_occ))
475 ELSE
476 CALL cp_fm_to_fm(mo_coeff_extended, gs_mos%mos_virt, ncol=nmo_virt, source_start=nmo_occ + 1, target_start=1)
477 gs_mos%evals_virt(1:nmo_virt) = mo_evals_extended(nmo_occ + 1:nmo_occ + nmo_virt)
478 END IF
479
480 IF (print_phases) THEN
481 ! compute the phase of molecular orbitals;
482 ! matrix work_fm holds virtual molecular orbital coefficients distributed among all the processors
483 !CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
484 CALL cp_fm_create(work_fm_virt, ao_mo_virt_fm_struct)
485
486 CALL cp_fm_to_fm(gs_mos%mos_virt, work_fm_virt, ncol=nmo_virt, source_start=1, target_start=1)
487 CALL cp_fm_get_info(work_fm_virt, nrow_local=nrow_local, ncol_local=ncol_local, &
488 row_indices=row_indices, col_indices=col_indices, local_data=my_block)
489
490 ALLOCATE (minrow_neg_array(nmo_virt), minrow_pos_array(nmo_virt), sum_sign_array(nmo_virt))
491 minrow_neg_array(:) = nao
492 minrow_pos_array(:) = nao
493 sum_sign_array(:) = 0
494 DO icol_local = 1, ncol_local
495 icol_global = col_indices(icol_local)
496
497 DO irow_local = 1, nrow_local
498 element = my_block(irow_local, icol_local)
499
500 sign_int = 0
501 IF (element >= eps_dp) THEN
502 sign_int = 1
503 ELSE IF (element <= -eps_dp) THEN
504 sign_int = -1
505 END IF
506
507 sum_sign_array(icol_global) = sum_sign_array(icol_global) + sign_int
508
509 irow_global = row_indices(irow_local)
510 IF (sign_int > 0) THEN
511 IF (minrow_pos_array(icol_global) > irow_global) &
512 minrow_pos_array(icol_global) = irow_global
513 ELSE IF (sign_int < 0) THEN
514 IF (minrow_neg_array(icol_global) > irow_global) &
515 minrow_neg_array(icol_global) = irow_global
516 END IF
517 END DO
518 END DO
519
520 CALL para_env%sum(sum_sign_array)
521 CALL para_env%min(minrow_neg_array)
522 CALL para_env%min(minrow_pos_array)
523 DO icol_local = 1, nmo_virt
524 IF (sum_sign_array(icol_local) > 0) THEN
525 ! most of the expansion coefficients are positive => MO's phase = +1
526 gs_mos%phases_virt(icol_local) = 1.0_dp
527 ELSE IF (sum_sign_array(icol_local) < 0) THEN
528 ! most of the expansion coefficients are negative => MO's phase = -1
529 gs_mos%phases_virt(icol_local) = -1.0_dp
530 ELSE
531 ! equal number of positive and negative expansion coefficients
532 IF (minrow_pos_array(icol_local) <= minrow_neg_array(icol_local)) THEN
533 ! the first positive expansion coefficient has a lower index then
534 ! the first negative expansion coefficient; MO's phase = +1
535 gs_mos%phases_virt(icol_local) = 1.0_dp
536 ELSE
537 ! MO's phase = -1
538 gs_mos%phases_virt(icol_local) = -1.0_dp
539 END IF
540 END IF
541 END DO
542 DEALLOCATE (minrow_neg_array, minrow_pos_array, sum_sign_array)
543 CALL cp_fm_release(work_fm_virt)
544 END IF !print_phases
545 CALL cp_fm_struct_release(ao_mo_virt_fm_struct) ! here after print_phases
546
547 CALL cp_fm_release(work_fm)
548
549 IF (do_eigen) THEN
550 CALL deallocate_mo_set(mos_extended)
551 DEALLOCATE (mos_extended)
552 END IF
553
554 CALL timestop(handle)
555
556 END SUBROUTINE tddfpt_init_ground_state_mos
557
558! **************************************************************************************************
559!> \brief Release molecular orbitals.
560!> \param gs_mos structure that holds occupied and virtual molecular orbitals
561!> \par History
562!> * 06.2016 created [Sergey Chulkov]
563! **************************************************************************************************
564 SUBROUTINE tddfpt_release_ground_state_mos(gs_mos)
565 TYPE(tddfpt_ground_state_mos), INTENT(inout) :: gs_mos
566
567 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_release_ground_state_mos'
568
569 INTEGER :: handle
570
571 CALL timeset(routinen, handle)
572
573 IF (ALLOCATED(gs_mos%phases_occ)) &
574 DEALLOCATE (gs_mos%phases_occ)
575
576 IF (ALLOCATED(gs_mos%evals_virt)) &
577 DEALLOCATE (gs_mos%evals_virt)
578
579 IF (ALLOCATED(gs_mos%evals_occ)) &
580 DEALLOCATE (gs_mos%evals_occ)
581
582 IF (ALLOCATED(gs_mos%phases_virt)) &
583 DEALLOCATE (gs_mos%phases_virt)
584
585 IF (ALLOCATED(gs_mos%index_active)) &
586 DEALLOCATE (gs_mos%index_active)
587
588 IF (ASSOCIATED(gs_mos%evals_occ_matrix)) THEN
589 CALL cp_fm_release(gs_mos%evals_occ_matrix)
590 DEALLOCATE (gs_mos%evals_occ_matrix)
591 END IF
592
593 IF (ASSOCIATED(gs_mos%mos_virt)) THEN
594 CALL cp_fm_release(gs_mos%mos_virt)
595 DEALLOCATE (gs_mos%mos_virt)
596 END IF
597
598 IF (ASSOCIATED(gs_mos%mos_occ)) THEN
599 CALL cp_fm_release(gs_mos%mos_occ)
600 DEALLOCATE (gs_mos%mos_occ)
601 END IF
602
603 IF (ASSOCIATED(gs_mos%mos_active)) THEN
604 CALL cp_fm_release(gs_mos%mos_active)
605 DEALLOCATE (gs_mos%mos_active)
606 END IF
607
608 CALL timestop(handle)
609
610 END SUBROUTINE tddfpt_release_ground_state_mos
611
612! **************************************************************************************************
613!> \brief Callculate orbital corrected KS matrix for TDDFPT
614!> \param qs_env Quickstep environment
615!> \param gs_mos ...
616!> \param matrix_ks_oep ...
617! **************************************************************************************************
618 SUBROUTINE tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
619 TYPE(qs_environment_type), POINTER :: qs_env
620 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
621 POINTER :: gs_mos
622 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_oep
623
624 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_oecorr'
625
626 INTEGER :: handle, iounit, ispin, nao, nmo_occ, &
627 nspins
628 LOGICAL :: do_hfx
629 TYPE(cp_blacs_env_type), POINTER :: blacs_env
630 TYPE(cp_fm_struct_type), POINTER :: ao_mo_occ_fm_struct, &
631 mo_occ_mo_occ_fm_struct
632 TYPE(cp_fm_type) :: work_fm
633 TYPE(cp_logger_type), POINTER :: logger
634 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
635 TYPE(dft_control_type), POINTER :: dft_control
636 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_empty, &
637 xc_fun_original
638 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
639
640 CALL timeset(routinen, handle)
641
642 NULLIFY (logger)
643 logger => cp_get_default_logger()
644 iounit = cp_logger_get_default_io_unit(logger)
645
646 CALL get_qs_env(qs_env, blacs_env=blacs_env, dft_control=dft_control, matrix_ks=matrix_ks)
647 tddfpt_control => dft_control%tddfpt2_control
648
649 ! obtain corrected KS-matrix
650 ! We should 'save' the energy values?
651 nspins = SIZE(gs_mos)
652 NULLIFY (matrix_ks_oep)
653 IF (tddfpt_control%oe_corr /= oe_none) THEN
654 IF (iounit > 0) THEN
655 WRITE (iounit, "(1X,A)") "", &
656 "-------------------------------------------------------------------------------", &
657 "- Orbital Eigenvalue Correction Started -", &
658 "-------------------------------------------------------------------------------"
659 END IF
660
661 CALL cp_warn(__location__, &
662 "Orbital energy correction potential is an experimental feature. "// &
663 "Use it with extreme care")
664
665 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
666 CALL section_vals_get(hfx_section, explicit=do_hfx)
667 IF (do_hfx) THEN
668 CALL cp_abort(__location__, &
669 "Implementation of orbital energy correction XC-potentials is "// &
670 "currently incompatible with exact-exchange functionals")
671 END IF
672
673 CALL dbcsr_allocate_matrix_set(matrix_ks_oep, nspins)
674 DO ispin = 1, nspins
675 CALL dbcsr_init_p(matrix_ks_oep(ispin)%matrix)
676 CALL dbcsr_copy(matrix_ks_oep(ispin)%matrix, matrix_ks(ispin)%matrix)
677 END DO
678
679 ! KS-matrix without XC-terms
680 xc_fun_original => section_vals_get_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL")
681 CALL section_vals_retain(xc_fun_original)
682 NULLIFY (xc_fun_empty)
683 CALL section_vals_create(xc_fun_empty, xc_fun_original%section)
684 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_empty)
685 CALL section_vals_release(xc_fun_empty)
686
687 IF (dft_control%qs_control%semi_empirical) THEN
688 cpabort("TDDFPT with SE not possible")
689 ELSEIF (dft_control%qs_control%dftb) THEN
690 cpabort("TDDFPT with DFTB not possible")
691 ELSEIF (dft_control%qs_control%xtb) THEN
692 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
693 CALL build_tblite_ks_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
694 ext_ks_matrix=matrix_ks_oep)
695 ELSE
696 CALL build_xtb_ks_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
697 ext_ks_matrix=matrix_ks_oep)
698 END IF
699 ELSE
700 CALL qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces=.false., just_energy=.false., &
701 ext_ks_matrix=matrix_ks_oep)
702 END IF
703
704 IF (tddfpt_control%oe_corr == oe_saop .OR. &
705 tddfpt_control%oe_corr == oe_lb .OR. &
706 tddfpt_control%oe_corr == oe_gllb) THEN
707 IF (iounit > 0) THEN
708 WRITE (iounit, "(T2,A)") " Orbital energy correction of SAOP type "
709 END IF
710 CALL add_saop_pot(matrix_ks_oep, qs_env, tddfpt_control%oe_corr)
711 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN
712 IF (iounit > 0) THEN
713 WRITE (iounit, "(T2,A,T71,F10.3)") &
714 " Virtual Orbital Eigenvalue Shift [eV] ", tddfpt_control%ev_shift*evolt
715 WRITE (iounit, "(T2,A,T71,F10.3)") &
716 " Open Shell Orbital Eigenvalue Shift [eV] ", tddfpt_control%eos_shift*evolt
717 END IF
718 CALL ev_shift_operator(qs_env, gs_mos, matrix_ks_oep, &
719 tddfpt_control%ev_shift, tddfpt_control%eos_shift)
720 ELSE
721 CALL cp_abort(__location__, &
722 "Unimplemented orbital energy correction potential")
723 END IF
724 CALL section_vals_set_subs_vals(qs_env%input, "DFT%XC%XC_FUNCTIONAL", xc_fun_original)
725 CALL section_vals_release(xc_fun_original)
726
727 ! compute 'evals_occ_matrix'
728 CALL dbcsr_get_info(matrix_ks(1)%matrix, nfullrows_total=nao)
729 NULLIFY (mo_occ_mo_occ_fm_struct)
730 DO ispin = 1, nspins
731 nmo_occ = SIZE(gs_mos(ispin)%evals_occ)
732 CALL cp_fm_struct_create(mo_occ_mo_occ_fm_struct, nrow_global=nmo_occ, ncol_global=nmo_occ, &
733 context=blacs_env)
734 ALLOCATE (gs_mos(ispin)%evals_occ_matrix)
735 CALL cp_fm_create(gs_mos(ispin)%evals_occ_matrix, mo_occ_mo_occ_fm_struct)
736 CALL cp_fm_struct_release(mo_occ_mo_occ_fm_struct)
737 ! work_fm is a temporary [nao x nmo_occ] matrix
738 CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, &
739 context=blacs_env)
740 CALL cp_fm_create(work_fm, ao_mo_occ_fm_struct)
741 CALL cp_fm_struct_release(ao_mo_occ_fm_struct)
742 CALL cp_dbcsr_sm_fm_multiply(matrix_ks_oep(ispin)%matrix, gs_mos(ispin)%mos_occ, &
743 work_fm, ncol=nmo_occ, alpha=1.0_dp, beta=0.0_dp)
744 CALL parallel_gemm('T', 'N', nmo_occ, nmo_occ, nao, 1.0_dp, gs_mos(ispin)%mos_occ, work_fm, &
745 0.0_dp, gs_mos(ispin)%evals_occ_matrix)
746 CALL cp_fm_release(work_fm)
747 END DO
748 IF (iounit > 0) THEN
749 WRITE (iounit, "(1X,A)") &
750 "-------------------------------------------------------------------------------"
751 END IF
752
753 END IF
754
755 CALL timestop(handle)
756
757 END SUBROUTINE tddfpt_oecorr
758
759! **************************************************************************************************
760!> \brief Compute the number of possible singly excited states (occ -> virt)
761!> \param tddfpt_control ...
762!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
763!> \return the number of possible single excitations
764!> \par History
765!> * 01.2017 created [Sergey Chulkov]
766! **************************************************************************************************
767 PURE FUNCTION tddfpt_total_number_of_states(tddfpt_control, gs_mos) RESULT(nstates_total)
768 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
769 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
770 INTENT(in) :: gs_mos
771 INTEGER(kind=int_8) :: nstates_total
772
773 INTEGER :: ispin, nspins
774
775 nstates_total = 0
776 nspins = SIZE(gs_mos)
777
778 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
779 ! Total number of possible excitations for spin-conserving TDDFT
780 DO ispin = 1, nspins
781 nstates_total = nstates_total + &
782 gs_mos(ispin)%nmo_active* &
783 SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
784 END DO
785 ELSE
786 ! Total number of possible excitations for spin-flip TDDFT
787 nstates_total = gs_mos(1)%nmo_active* &
788 SIZE(gs_mos(2)%evals_virt, kind=int_8)
789 END IF
790 END FUNCTION tddfpt_total_number_of_states
791
792! **************************************************************************************************
793!> \brief Create a shift operator on virtual/open shell space
794!> Shift operator = Edelta*Q Q: projector on virtual space (1-PS)
795!> projector on open shell space PosS
796!> \param qs_env the qs_env that is perturbed by this p_env
797!> \param gs_mos ...
798!> \param matrix_ks ...
799!> \param ev_shift ...
800!> \param eos_shift ...
801!> \par History
802!> 02.04.2019 adapted for TDDFT use from p_env (JGH)
803!> \author JGH
804! **************************************************************************************************
805 SUBROUTINE ev_shift_operator(qs_env, gs_mos, matrix_ks, ev_shift, eos_shift)
806
807 TYPE(qs_environment_type), POINTER :: qs_env
808 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
809 POINTER :: gs_mos
810 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
811 REAL(kind=dp), INTENT(IN) :: ev_shift, eos_shift
812
813 CHARACTER(len=*), PARAMETER :: routinen = 'ev_shift_operator'
814
815 INTEGER :: handle, ispin, n_spins, na, nb, nhomo, &
816 nl, nos, nrow, nu, nvirt
817 TYPE(cp_fm_struct_type), POINTER :: fmstruct
818 TYPE(cp_fm_type) :: cmos, cvec
819 TYPE(cp_fm_type), POINTER :: coeff
820 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
821 TYPE(dbcsr_type), POINTER :: smat
822 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
823
824 CALL timeset(routinen, handle)
825
826 n_spins = SIZE(gs_mos)
827 cpassert(n_spins == SIZE(matrix_ks))
828
829 IF (eos_shift /= 0.0_dp .AND. n_spins > 1) THEN
830 cpabort("eos_shift not implemented")
831 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
832 smat => matrix_s(1)%matrix
833 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
834 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
835 nl = min(na, nb)
836 nu = max(na, nb)
837 ! open shell orbital shift
838 DO ispin = 1, n_spins
839 coeff => gs_mos(ispin)%mos_occ
840 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
841 IF (nhomo == nu) THEN
842 ! downshift with -eos_shift using occupied orbitals
843 nos = nu - nl
844 CALL cp_fm_create(cmos, fmstruct)
845 CALL cp_fm_get_info(coeff, nrow_global=nrow)
846 CALL cp_fm_to_fm_submat(coeff, cmos, nrow, nos, 1, nl + 1, 1, 1)
847 CALL cp_fm_create(cvec, fmstruct)
848 CALL cp_dbcsr_sm_fm_multiply(smat, cmos, cvec, nos, 1.0_dp, 0.0_dp)
849 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
850 alpha=-eos_shift, keep_sparsity=.true.)
851 CALL cp_fm_release(cmos)
852 CALL cp_fm_release(cvec)
853 ELSE
854 ! upshift with eos_shift using virtual orbitals
855 coeff => gs_mos(ispin)%mos_virt
856 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
857 nos = nu - nhomo
858 cpassert(nvirt >= nos)
859 CALL cp_fm_create(cvec, fmstruct)
860 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
861 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
862 alpha=eos_shift, keep_sparsity=.true.)
863 CALL cp_fm_release(cvec)
864 END IF
865 END DO
866 ! virtual shift
867 IF (ev_shift /= 0.0_dp) THEN
868 DO ispin = 1, n_spins
869 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
870 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
871 coeff => gs_mos(ispin)%mos_occ
872 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
873 CALL cp_fm_create(cvec, fmstruct)
874 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
875 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
876 alpha=-ev_shift, keep_sparsity=.true.)
877 CALL cp_fm_release(cvec)
878 IF (nhomo < nu) THEN
879 nos = nu - nhomo
880 coeff => gs_mos(ispin)%mos_virt
881 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nvirt)
882 cpassert(nvirt >= nos)
883 CALL cp_fm_create(cvec, fmstruct)
884 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nos, 1.0_dp, 0.0_dp)
885 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nos, &
886 alpha=-ev_shift, keep_sparsity=.true.)
887 CALL cp_fm_release(cvec)
888 END IF
889 END DO
890 END IF
891 ELSE
892 ! virtual shift
893 IF (ev_shift /= 0.0_dp) THEN
894 CALL get_qs_env(qs_env, mos=mos, matrix_s=matrix_s)
895 smat => matrix_s(1)%matrix
896 DO ispin = 1, n_spins
897 CALL dbcsr_add(matrix_ks(ispin)%matrix, smat, &
898 alpha_scalar=1.0_dp, beta_scalar=ev_shift)
899 coeff => gs_mos(ispin)%mos_occ
900 CALL cp_fm_get_info(coeff, matrix_struct=fmstruct, ncol_global=nhomo)
901 CALL cp_fm_create(cvec, fmstruct)
902 CALL cp_dbcsr_sm_fm_multiply(smat, coeff, cvec, nhomo, 1.0_dp, 0.0_dp)
903 CALL cp_dbcsr_plus_fm_fm_t(matrix_ks(ispin)%matrix, matrix_v=cvec, ncol=nhomo, &
904 alpha=-ev_shift, keep_sparsity=.true.)
905 CALL cp_fm_release(cvec)
906 END DO
907 END IF
908 END IF
909 ! set eigenvalues
910 IF (eos_shift == 0.0_dp .OR. n_spins == 1) THEN
911 DO ispin = 1, n_spins
912 IF (ALLOCATED(gs_mos(ispin)%evals_virt)) THEN
913 gs_mos(ispin)%evals_virt(:) = gs_mos(ispin)%evals_virt(:) + ev_shift
914 END IF
915 END DO
916 ELSE
917 CALL cp_fm_get_info(gs_mos(1)%mos_occ, ncol_global=na)
918 CALL cp_fm_get_info(gs_mos(2)%mos_occ, ncol_global=nb)
919 nl = min(na, nb)
920 nu = max(na, nb)
921 nos = nu - nl
922 IF (na == nu) THEN
923 IF (ALLOCATED(gs_mos(1)%evals_occ)) THEN
924 gs_mos(1)%evals_occ(nl + 1:nu) = gs_mos(1)%evals_occ(nl + 1:nu) - eos_shift
925 END IF
926 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
927 gs_mos(1)%evals_virt(:) = gs_mos(1)%evals_virt(:) + ev_shift
928 END IF
929 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
930 gs_mos(2)%evals_virt(1:nos) = gs_mos(2)%evals_virt(1:nos) + eos_shift
931 gs_mos(2)%evals_virt(nos + 1:) = gs_mos(2)%evals_virt(nos + 1:) + ev_shift
932 END IF
933 ELSE
934 IF (ALLOCATED(gs_mos(1)%evals_virt)) THEN
935 gs_mos(1)%evals_virt(1:nos) = gs_mos(1)%evals_virt(1:nos) + eos_shift
936 gs_mos(1)%evals_virt(nos + 1:) = gs_mos(1)%evals_virt(nos + 1:) + ev_shift
937 END IF
938 IF (ALLOCATED(gs_mos(2)%evals_occ)) THEN
939 gs_mos(2)%evals_occ(nl + 1:nu) = gs_mos(2)%evals_occ(nl + 1:nu) - eos_shift
940 END IF
941 IF (ALLOCATED(gs_mos(2)%evals_virt)) THEN
942 gs_mos(2)%evals_virt(:) = gs_mos(2)%evals_virt(:) + ev_shift
943 END IF
944 END IF
945 END IF
946
947 CALL timestop(handle)
948
949 END SUBROUTINE ev_shift_operator
950
951! **************************************************************************************************
952!> \brief Generate missed guess vectors.
953!> \param evects guess vectors distributed across all processors (initialised on exit)
954!> \param evals guessed transition energies (initialised on exit)
955!> \param gs_mos occupied and virtual molecular orbitals optimised for the ground state
956!> \param log_unit output unit
957!> \param tddfpt_control ...
958!> \param fm_pool_ao_mo_active ...
959!> \param qs_env ...
960!> \param nspins ...
961!> \par History
962!> * 05.2016 created as tddfpt_guess() [Sergey Chulkov]
963!> * 06.2016 renamed, altered prototype, supports spin-polarised density [Sergey Chulkov]
964!> * 01.2017 simplified prototype, do not compute all possible singly-excited states
965!> [Sergey Chulkov]
966!> \note \parblock
967!> Based on the subroutine co_initial_guess() which was originally created by
968!> Thomas Chassaing on 06.2003.
969!>
970!> Only not associated guess vectors 'evects(spin, state)%matrix' are allocated and
971!> initialised; associated vectors assumed to be initialised elsewhere (e.g. using
972!> a restart file).
973!> \endparblock
974! **************************************************************************************************
975 SUBROUTINE tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, &
976 fm_pool_ao_mo_active, qs_env, nspins)
977 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(inout) :: evects
978 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: evals
979 INTEGER, INTENT(in) :: nspins
980 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
981 TYPE(cp_fm_pool_p_type), DIMENSION(:), INTENT(in) :: fm_pool_ao_mo_active
982 TYPE(tddfpt2_control_type), INTENT(in), POINTER :: tddfpt_control
983 INTEGER, INTENT(in) :: log_unit
984 TYPE(tddfpt_ground_state_mos), DIMENSION(nspins), &
985 INTENT(in) :: gs_mos
986
987 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_guess_vectors'
988
989 CHARACTER(len=5) :: spin_label1, spin_label2
990 INTEGER :: handle, i, imo_occ, imo_virt, ind, ispin, istate, j, jspin, k, no, nstates, &
991 nstates_occ_virt_alpha, nstates_selected, nv, spin1, spin2
992 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
993 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: reverse_index
994 INTEGER, DIMENSION(maxspins) :: nmo, nmo_occ_avail, nmo_occ_selected, &
995 nmo_virt_selected
996 REAL(kind=dp) :: e_occ
997 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_virt_minus_occ, ev_occ, ev_virt
998 TYPE(excited_energy_type), POINTER :: ex_env
999
1000 CALL timeset(routinen, handle)
1001
1002 nstates = SIZE(evects, 2)
1003
1004 IF (debug_this_module) THEN
1005 cpassert(nstates > 0)
1006 cpassert(nspins == 1 .OR. nspins == 2)
1007 END IF
1008
1009 NULLIFY (ex_env)
1010 CALL get_qs_env(qs_env, exstate_env=ex_env)
1011
1012 DO ispin = 1, nspins
1013 ! number of occupied orbitals for each spin component
1014 nmo_occ_avail(ispin) = gs_mos(ispin)%nmo_active
1015 nmo(ispin) = gs_mos(ispin)%nmo_occ
1016 ! number of occupied and virtual orbitals which can potentially
1017 ! contribute to the excited states in question.
1018 nmo_occ_selected(ispin) = min(nmo_occ_avail(ispin), nstates)
1019 nmo_virt_selected(ispin) = min(SIZE(gs_mos(ispin)%evals_virt), nstates)
1020 END DO
1021
1022 ! TO DO: the variable 'nstates_selected' should probably be declared as INTEGER(kind=int_8),
1023 ! however we need a special version of the subroutine sort() in order to do so
1024 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1025 nstates_selected = dot_product(nmo_occ_selected(1:nspins), nmo_virt_selected(1:nspins))
1026 ELSE
1027 nstates_selected = nmo_occ_selected(1)*nmo_virt_selected(2)
1028 END IF
1029
1030 ALLOCATE (inds(nstates_selected))
1031 ALLOCATE (e_virt_minus_occ(nstates_selected))
1032
1033 istate = 0
1034 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1035 ! Guess for spin-conserving TDDFT
1036 DO ispin = 1, nspins
1037 no = nmo_occ_selected(ispin)
1038 nv = nmo_virt_selected(ispin)
1039 ALLOCATE (ev_virt(nv), ev_occ(no))
1040 ! if do_bse and do_gw, take gw zeroth order
1041 IF ((tddfpt_control%do_bse) .OR. (tddfpt_control%do_bse_w_only) .OR. &
1042 (tddfpt_control%do_bse_gw_only)) THEN
1043 ev_virt(1:nv) = ex_env%gw_eigen(nmo(ispin) + 1:nmo(ispin) + nv)
1044 DO i = 1, no
1045 j = nmo_occ_avail(ispin) - i + 1
1046 k = gs_mos(ispin)%index_active(j)
1047 ev_occ(i) = ex_env%gw_eigen(k)
1048 END DO
1049 ELSE
1050 ev_virt(1:nv) = gs_mos(ispin)%evals_virt(1:nv)
1051 DO i = 1, no
1052 j = nmo_occ_avail(ispin) - i + 1
1053 k = gs_mos(ispin)%index_active(j)
1054 ev_occ(i) = gs_mos(ispin)%evals_occ(k)
1055 END DO
1056 END IF
1057
1058 DO imo_occ = 1, nmo_occ_selected(ispin)
1059 ! Here imo_occ enumerate Occupied orbitals in inverse order (from the last to the first element)
1060 e_occ = ev_occ(imo_occ)
1061 !
1062 DO imo_virt = 1, nmo_virt_selected(ispin)
1063 istate = istate + 1
1064 e_virt_minus_occ(istate) = ev_virt(imo_virt) - e_occ
1065 END DO
1066 END DO
1067
1068 DEALLOCATE (ev_virt, ev_occ)
1069 END DO
1070 ELSE
1071 ! Guess for spin-flip TDDFT
1072 DO imo_occ = 1, nmo_occ_selected(1)
1073 ! Here imo_occ enumerate alpha Occupied orbitals in inverse order (from the last to the first element)
1074 i = gs_mos(1)%nmo_active - imo_occ + 1
1075 k = gs_mos(1)%index_active(i)
1076 e_occ = gs_mos(1)%evals_occ(k)
1077
1078 DO imo_virt = 1, nmo_virt_selected(2)
1079 istate = istate + 1
1080 e_virt_minus_occ(istate) = gs_mos(2)%evals_virt(imo_virt) - e_occ
1081 END DO
1082 END DO
1083 END IF
1084
1085 IF (debug_this_module) THEN
1086 cpassert(istate == nstates_selected)
1087 END IF
1088
1089 CALL sort(e_virt_minus_occ, nstates_selected, inds)
1090
1091 ! Labels and spin component for closed-shell
1092 IF (nspins == 1) THEN
1093 spin1 = 1
1094 spin2 = spin1
1095 spin_label1 = ' '
1096 spin_label2 = spin_label1
1097 ! Labels and spin component for spin-flip excitations
1098 ELSE IF (tddfpt_control%spinflip /= no_sf_tddfpt) THEN
1099 spin1 = 1
1100 spin2 = 2
1101 spin_label1 = '(alp)'
1102 spin_label2 = '(bet)'
1103 END IF
1104
1105 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
1106 ! Calculate maximum number of alpha excitations
1107 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(1)
1108 ELSE
1109 ! Calculate maximum number of spin-flip excitations
1110 nstates_occ_virt_alpha = nmo_occ_selected(1)*nmo_virt_selected(2)
1111 END IF
1112 IF (log_unit > 0) THEN
1113 WRITE (log_unit, "(1X,A)") "", &
1114 "-------------------------------------------------------------------------------", &
1115 "- TDDFPT Initial Guess -", &
1116 "-------------------------------------------------------------------------------"
1117 WRITE (log_unit, '(T11,A)') "State Occupied -> Virtual Excitation"
1118 WRITE (log_unit, '(T11,A)') "number orbital orbital energy (eV)"
1119 WRITE (log_unit, '(1X,79("-"))')
1120 END IF
1121
1122 i = maxval(nmo(:))
1123 ALLOCATE (reverse_index(i, nspins))
1124 reverse_index = 0
1125 DO ispin = 1, nspins
1126 DO i = 1, SIZE(gs_mos(ispin)%index_active)
1127 j = gs_mos(ispin)%index_active(i)
1128 reverse_index(j, ispin) = i
1129 END DO
1130 END DO
1131
1132 DO istate = 1, nstates
1133 IF (ASSOCIATED(evects(1, istate)%matrix_struct)) THEN
1134 ! Initial guess vector read from restart file
1135 IF (log_unit > 0) &
1136 WRITE (log_unit, '(T7,I8,T28,A19,T60,F14.5)') &
1137 istate, "*** restarted ***", evals(istate)*evolt
1138 ELSE
1139 ! New initial guess vector
1140 !
1141 ! Index of excited state - 1
1142 ind = inds(istate) - 1
1143
1144 ! Labels and spin component for open-shell spin-conserving excitations
1145 IF ((nspins > 1) .AND. (tddfpt_control%spinflip == no_sf_tddfpt)) THEN
1146 IF (ind < nstates_occ_virt_alpha) THEN
1147 spin1 = 1
1148 spin2 = 1
1149 spin_label1 = '(alp)'
1150 spin_label2 = '(alp)'
1151 ELSE
1152 ind = ind - nstates_occ_virt_alpha
1153 spin1 = 2
1154 spin2 = 2
1155 spin_label1 = '(bet)'
1156 spin_label2 = '(bet)'
1157 END IF
1158 END IF
1159
1160 ! Recover index of occupied MO (imo_occ) and unoccupied MO (imo_virt)
1161 ! associated to the excited state index (ind+1)
1162 i = ind/nmo_virt_selected(spin2) + 1
1163 j = nmo_occ_avail(spin1) - i + 1
1164 imo_occ = gs_mos(spin1)%index_active(j)
1165 imo_virt = mod(ind, nmo_virt_selected(spin2)) + 1
1166 ! Assign initial guess for excitation energy
1167 evals(istate) = e_virt_minus_occ(istate)
1168
1169 IF (log_unit > 0) &
1170 WRITE (log_unit, '(T7,I8,T24,I8,T37,A5,T45,I8,T54,A5,T60,F14.5)') &
1171 istate, imo_occ, spin_label1, nmo(spin2) + imo_virt, spin_label2, e_virt_minus_occ(istate)*evolt
1172
1173 DO jspin = 1, SIZE(evects, 1)
1174 ! .NOT. ASSOCIATED(evects(jspin, istate)%matrix_struct))
1175 CALL fm_pool_create_fm(fm_pool_ao_mo_active(jspin)%pool, evects(jspin, istate))
1176 CALL cp_fm_set_all(evects(jspin, istate), 0.0_dp)
1177
1178 IF (jspin == spin1) THEN
1179 ! Half transform excitation vector to ao space:
1180 ! evects_mi = c_ma*X_ai
1181 i = reverse_index(imo_occ, spin1)
1182 CALL cp_fm_to_fm(gs_mos(spin2)%mos_virt, evects(spin1, istate), &
1183 ncol=1, source_start=imo_virt, target_start=i)
1184 END IF
1185 END DO
1186 END IF
1187 END DO
1188
1189 DEALLOCATE (reverse_index)
1190
1191 IF (log_unit > 0) THEN
1192 WRITE (log_unit, '(/,T7,A,T50,I24)') 'Number of active states:', &
1193 tddfpt_total_number_of_states(tddfpt_control, gs_mos)
1194 WRITE (log_unit, "(1X,A)") &
1195 "-------------------------------------------------------------------------------"
1196 END IF
1197
1198 DEALLOCATE (e_virt_minus_occ)
1199 DEALLOCATE (inds)
1200
1201 CALL timestop(handle)
1202
1203 END SUBROUTINE tddfpt_guess_vectors
1204
1205END MODULE qs_tddfpt2_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_triangular_invert
subroutine, public cp_fm_triangular_invert(matrix_a, uplo_tr)
inverts a triangular matrix
Definition cp_fm_basic_linalg.F:2260
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:63
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1550
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:556
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:607
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:201
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:201
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:201
input_constants::oe_none
integer, parameter, public oe_none
Definition input_constants.F:607
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:607
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:201
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:607
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:604
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:607
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition input_section_types.F:608
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:638
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition input_section_types.F:1705
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, 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:530
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix, ext_xc_section)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:191
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, exc_accint, 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, xcint_weights, 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:587
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:247
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:356
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:401
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:167
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 their eigenvalues for all spin channels.
Definition qs_scf_post_gpw.F:1226
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:565
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:251
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:619
qs_tddfpt2_utils::tddfpt_guess_vectors
subroutine, public tddfpt_guess_vectors(evects, evals, gs_mos, log_unit, tddfpt_control, fm_pool_ao_mo_active, qs_env, nspins)
Generate missed guess vectors.
Definition qs_tddfpt2_utils.F:977
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:105
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:768
tblite_ks_matrix
tblite matrix build
Definition tblite_ks_matrix.F:14
tblite_ks_matrix::build_tblite_ks_matrix
subroutine, public build_tblite_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition tblite_ks_matrix.F:57
util
All kind of helpful little routines.
Definition util.F:14
xc_pot_saop
Calculate the saop potential.
Definition xc_pot_saop.F:11
xc_pot_saop::add_saop_pot
subroutine, public add_saop_pot(ks_matrix, qs_env, oe_corr)
...
Definition xc_pot_saop.F:126
xtb_ks_matrix
Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_ks_matrix.F:15
xtb_ks_matrix::build_xtb_ks_matrix
subroutine, public build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition xtb_ks_matrix.F:73
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:621
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85