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qs_tddfpt2_properties.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_properties
9 USE atomic_kind_types, ONLY: atomic_kind_type
10 USE bibliography, ONLY: martin2003,&
11 cite_reference
12 USE bse_print, ONLY: print_exciton_descriptors
13 USE bse_properties, ONLY: exciton_descr_type,&
14 get_exciton_descriptors
15 USE bse_util, ONLY: get_multipoles_mo
16 USE cell_types, ONLY: cell_type
17 USE cp_blacs_env, ONLY: cp_blacs_env_type
18 USE cp_cfm_basic_linalg, ONLY: cp_cfm_solve
19 USE cp_cfm_types, ONLY: cp_cfm_create,&
20 cp_cfm_release,&
21 cp_cfm_set_all,&
22 cp_cfm_to_fm,&
23 cp_cfm_type,&
24 cp_fm_to_cfm
25 USE cp_control_types, ONLY: dft_control_type,&
26 tddfpt2_control_type
27 USE cp_dbcsr_api, ONLY: &
28 dbcsr_copy, dbcsr_get_block_p, dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, &
29 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
30 dbcsr_p_type, dbcsr_set, dbcsr_type
31 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
32 copy_fm_to_dbcsr,&
33 cp_dbcsr_sm_fm_multiply,&
34 dbcsr_allocate_matrix_set,&
35 dbcsr_deallocate_matrix_set
36 USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
37 cp_fm_scale_and_add,&
38 cp_fm_trace
39 USE cp_fm_diag, ONLY: choose_eigv_solver,&
40 cp_fm_geeig
41 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
42 cp_fm_struct_release,&
43 cp_fm_struct_type
44 USE cp_fm_types, ONLY: cp_fm_create,&
45 cp_fm_get_info,&
46 cp_fm_release,&
47 cp_fm_set_all,&
48 cp_fm_to_fm,&
49 cp_fm_to_fm_submat_general,&
50 cp_fm_type,&
51 cp_fm_vectorsnorm
52 USE cp_log_handling, ONLY: cp_get_default_logger,&
53 cp_logger_get_default_io_unit,&
54 cp_logger_type
55 USE cp_output_handling, ONLY: cp_p_file,&
56 cp_print_key_finished_output,&
57 cp_print_key_should_output,&
58 cp_print_key_unit_nr
59 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
60 USE input_constants, ONLY: no_sf_tddfpt,&
61 tddfpt_dipole_berry,&
62 tddfpt_dipole_length,&
63 tddfpt_dipole_velocity
64 USE input_section_types, ONLY: section_vals_get_subs_vals,&
65 section_vals_type,&
66 section_vals_val_get
67 USE kahan_sum, ONLY: accurate_dot_product
68 USE kinds, ONLY: default_path_length,&
69 dp,&
70 int_8
71 USE mathconstants, ONLY: twopi,&
72 z_one,&
73 z_zero
74 USE message_passing, ONLY: mp_comm_type,&
75 mp_para_env_type,&
76 mp_request_type
77 USE molden_utils, ONLY: write_mos_molden
78 USE moments_utils, ONLY: get_reference_point
79 USE parallel_gemm_api, ONLY: parallel_gemm
80 USE particle_list_types, ONLY: particle_list_type
81 USE particle_types, ONLY: particle_type
82 USE physcon, ONLY: evolt
83 USE pw_env_types, ONLY: pw_env_get,&
84 pw_env_type
85 USE pw_poisson_types, ONLY: pw_poisson_type
86 USE pw_pool_types, ONLY: pw_pool_p_type,&
87 pw_pool_type
88 USE pw_types, ONLY: pw_c1d_gs_type,&
89 pw_r3d_rs_type
90 USE qs_collocate_density, ONLY: calculate_wavefunction
91 USE qs_environment_types, ONLY: get_qs_env,&
92 qs_environment_type
93 USE qs_kind_types, ONLY: qs_kind_type
94 USE qs_ks_types, ONLY: qs_ks_env_type
95 USE qs_mo_types, ONLY: allocate_mo_set,&
96 deallocate_mo_set,&
97 get_mo_set,&
98 init_mo_set,&
99 mo_set_type,&
100 set_mo_set
101 USE qs_moments, ONLY: build_berry_moment_matrix
102 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
103 USE qs_operators_ao, ONLY: rrc_xyz_ao
104 USE qs_overlap, ONLY: build_overlap_matrix
105 USE qs_subsys_types, ONLY: qs_subsys_get,&
106 qs_subsys_type
107 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
108 USE string_utilities, ONLY: integer_to_string
109 USE util, ONLY: sort
110#include "./base/base_uses.f90"
111
112 IMPLICIT NONE
113
114 PRIVATE
115
116 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_properties'
117
118 ! number of first derivative components (3: d/dx, d/dy, d/dz)
119 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
120 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
121
122 PUBLIC :: tddfpt_dipole_operator, tddfpt_print_summary, tddfpt_print_excitation_analysis, &
123 tddfpt_print_nto_analysis, tddfpt_print_exciton_descriptors
124
125! **************************************************************************************************
126
127CONTAINS
128
129! **************************************************************************************************
130!> \brief Compute the action of the dipole operator on the ground state wave function.
131!> \param dipole_op_mos_occ 2-D array [x,y,z ; spin] of matrices where to put the computed quantity
132!> (allocated and initialised on exit)
133!> \param tddfpt_control TDDFPT control parameters
134!> \param gs_mos molecular orbitals optimised for the ground state
135!> \param qs_env Quickstep environment
136!> \par History
137!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
138!> * 06.2018 dipole operator based on the Berry-phase formula [Sergey Chulkov]
139!> * 08.2018 splited of from 'tddfpt_print_summary' and merged with code from 'tddfpt'
140!> [Sergey Chulkov]
141!> \note \parblock
142!> Adapted version of the subroutine find_contributions() which was originally created
143!> by Thomas Chassaing on 02.2005.
144!>
145!> The relation between dipole integrals in velocity and length forms are the following:
146!> \f[<\psi_i|\nabla|\psi_a> = <\psi_i|\vec{r}|\hat{H}\psi_a> - <\hat{H}\psi_i|\vec{r}|\psi_a>
147!> = (\epsilon_a - \epsilon_i) <\psi_i|\vec{r}|\psi_a> .\f],
148!> due to the commutation identity:
149!> \f[\vec{r}\hat{H} - \hat{H}\vec{r} = [\vec{r},\hat{H}] = [\vec{r},-1/2 \nabla^2] = \nabla\f] .
150!> \endparblock
151! **************************************************************************************************
152 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
153 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :), &
154 INTENT(inout) :: dipole_op_mos_occ
155 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
156 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
157 INTENT(in) :: gs_mos
158 TYPE(qs_environment_type), POINTER :: qs_env
159
160 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dipole_operator'
161
162 INTEGER :: handle, i_cos_sin, icol, ideriv, irow, &
163 ispin, jderiv, nao, ncols_local, &
164 ndim_periodic, nrows_local, nspins
165 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
166 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
167 REAL(kind=dp) :: eval_occ
168 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
169 POINTER :: local_data_ediff, local_data_wfm
170 REAL(kind=dp), DIMENSION(3) :: kvec, reference_point
171 TYPE(cell_type), POINTER :: cell
172 TYPE(cp_blacs_env_type), POINTER :: blacs_env
173 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: gamma_00, gamma_inv_00
174 TYPE(cp_fm_struct_type), POINTER :: fm_struct
175 TYPE(cp_fm_type) :: ediff_inv, rrc_mos_occ, wfm_ao_ao, &
176 wfm_mo_virt_mo_occ
177 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt
178 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dberry_mos_occ, gamma_real_imag, opvec
179 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: berry_cossin_xyz, matrix_s, rrc_xyz, scrm
180 TYPE(dft_control_type), POINTER :: dft_control
181 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
182 POINTER :: sab_orb
183 TYPE(pw_env_type), POINTER :: pw_env
184 TYPE(pw_poisson_type), POINTER :: poisson_env
185 TYPE(qs_ks_env_type), POINTER :: ks_env
186
187 CALL timeset(routinen, handle)
188
189 NULLIFY (blacs_env, cell, matrix_s, pw_env)
190 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, matrix_s=matrix_s, pw_env=pw_env)
191
192 nspins = SIZE(gs_mos)
193 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
194 DO ispin = 1, nspins
195 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
196 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
197 END DO
198
199 ! +++ allocate dipole operator matrices (must be deallocated elsewhere)
200 ALLOCATE (dipole_op_mos_occ(nderivs, nspins))
201 DO ispin = 1, nspins
202 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
203
204 DO ideriv = 1, nderivs
205 CALL cp_fm_create(dipole_op_mos_occ(ideriv, ispin), fm_struct)
206 END DO
207 END DO
208
209 ! +++ allocate work matrices
210 ALLOCATE (s_mos_virt(nspins))
211 DO ispin = 1, nspins
212 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct)
213 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
214 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
215 gs_mos(ispin)%mos_virt, &
216 s_mos_virt(ispin), &
217 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
218 END DO
219
220 ! check that the chosen dipole operator is consistent with the periodic boundary conditions used
221 CALL pw_env_get(pw_env, poisson_env=poisson_env)
222 ndim_periodic = count(poisson_env%parameters%periodic == 1)
223
224 ! select default for dipole form
225 IF (tddfpt_control%dipole_form == 0) THEN
226 CALL get_qs_env(qs_env, dft_control=dft_control)
227 IF (dft_control%qs_control%xtb) THEN
228 IF (ndim_periodic == 0) THEN
229 tddfpt_control%dipole_form = tddfpt_dipole_length
230 ELSE
231 tddfpt_control%dipole_form = tddfpt_dipole_berry
232 END IF
233 ELSE
234 tddfpt_control%dipole_form = tddfpt_dipole_velocity
235 END IF
236 END IF
237
238 SELECT CASE (tddfpt_control%dipole_form)
239 CASE (tddfpt_dipole_berry)
240 IF (ndim_periodic /= 3) THEN
241 CALL cp_warn(__location__, &
242 "Fully periodic Poisson solver (PERIODIC xyz) is needed "// &
243 "for oscillator strengths based on the Berry phase formula")
244 END IF
245
246 NULLIFY (berry_cossin_xyz)
247 ! index: 1 = Re[exp(-i * G_t * t)],
248 ! 2 = Im[exp(-i * G_t * t)];
249 ! t = x,y,z
250 CALL dbcsr_allocate_matrix_set(berry_cossin_xyz, 2)
251
252 DO i_cos_sin = 1, 2
253 CALL dbcsr_init_p(berry_cossin_xyz(i_cos_sin)%matrix)
254 CALL dbcsr_copy(berry_cossin_xyz(i_cos_sin)%matrix, matrix_s(1)%matrix)
255 END DO
256
257 ! +++ allocate berry-phase-related work matrices
258 ALLOCATE (gamma_00(nspins), gamma_inv_00(nspins), gamma_real_imag(2, nspins), opvec(2, nspins))
259 ALLOCATE (dberry_mos_occ(nderivs, nspins))
260 DO ispin = 1, nspins
261 NULLIFY (fm_struct)
262 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_occ(ispin), &
263 ncol_global=nmo_occ(ispin), context=blacs_env)
264
265 CALL cp_cfm_create(gamma_00(ispin), fm_struct)
266 CALL cp_cfm_create(gamma_inv_00(ispin), fm_struct)
267
268 DO i_cos_sin = 1, 2
269 CALL cp_fm_create(gamma_real_imag(i_cos_sin, ispin), fm_struct)
270 END DO
271 CALL cp_fm_struct_release(fm_struct)
272
273 ! G_real C_0, G_imag C_0
274 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
275 DO i_cos_sin = 1, 2
276 CALL cp_fm_create(opvec(i_cos_sin, ispin), fm_struct)
277 END DO
278
279 ! dBerry * C_0
280 DO ideriv = 1, nderivs
281 CALL cp_fm_create(dberry_mos_occ(ideriv, ispin), fm_struct)
282 CALL cp_fm_set_all(dberry_mos_occ(ideriv, ispin), 0.0_dp)
283 END DO
284 END DO
285
286 DO ideriv = 1, nderivs
287 kvec(:) = twopi*cell%h_inv(ideriv, :)
288 DO i_cos_sin = 1, 2
289 CALL dbcsr_set(berry_cossin_xyz(i_cos_sin)%matrix, 0.0_dp)
290 END DO
291 CALL build_berry_moment_matrix(qs_env, berry_cossin_xyz(1)%matrix, &
292 berry_cossin_xyz(2)%matrix, kvec)
293
294 DO ispin = 1, nspins
295 ! i_cos_sin = 1: cos (real) component; opvec(1) = gamma_real C_0
296 ! i_cos_sin = 2: sin (imaginary) component; opvec(2) = gamma_imag C_0
297 DO i_cos_sin = 1, 2
298 CALL cp_dbcsr_sm_fm_multiply(berry_cossin_xyz(i_cos_sin)%matrix, &
299 gs_mos(ispin)%mos_occ, &
300 opvec(i_cos_sin, ispin), &
301 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
302 END DO
303
304 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
305 1.0_dp, gs_mos(ispin)%mos_occ, opvec(1, ispin), &
306 0.0_dp, gamma_real_imag(1, ispin))
307
308 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
309 -1.0_dp, gs_mos(ispin)%mos_occ, opvec(2, ispin), &
310 0.0_dp, gamma_real_imag(2, ispin))
311
312 CALL cp_fm_to_cfm(msourcer=gamma_real_imag(1, ispin), &
313 msourcei=gamma_real_imag(2, ispin), &
314 mtarget=gamma_00(ispin))
315
316 ! gamma_inv_00 = Q = [C_0^T (gamma_real - i gamma_imag) C_0] ^ {-1}
317 CALL cp_cfm_set_all(gamma_inv_00(ispin), z_zero, z_one)
318 CALL cp_cfm_solve(gamma_00(ispin), gamma_inv_00(ispin))
319
320 CALL cp_cfm_to_fm(msource=gamma_inv_00(ispin), &
321 mtargetr=gamma_real_imag(1, ispin), &
322 mtargeti=gamma_real_imag(2, ispin))
323
324 ! dBerry_mos_occ is identical to dBerry_psi0 from qs_linres_op % polar_operators()
325 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
326 1.0_dp, opvec(1, ispin), gamma_real_imag(2, ispin), &
327 0.0_dp, dipole_op_mos_occ(1, ispin))
328 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
329 -1.0_dp, opvec(2, ispin), gamma_real_imag(1, ispin), &
330 1.0_dp, dipole_op_mos_occ(1, ispin))
331
332 DO jderiv = 1, nderivs
333 CALL cp_fm_scale_and_add(1.0_dp, dberry_mos_occ(jderiv, ispin), &
334 cell%hmat(jderiv, ideriv), dipole_op_mos_occ(1, ispin))
335 END DO
336 END DO
337 END DO
338
339 ! --- release berry-phase-related work matrices
340 CALL cp_fm_release(opvec)
341 CALL cp_fm_release(gamma_real_imag)
342 DO ispin = nspins, 1, -1
343 CALL cp_cfm_release(gamma_inv_00(ispin))
344 CALL cp_cfm_release(gamma_00(ispin))
345 END DO
346 DEALLOCATE (gamma_00, gamma_inv_00)
347 CALL dbcsr_deallocate_matrix_set(berry_cossin_xyz)
348
349 NULLIFY (fm_struct)
350 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
351 CALL cp_fm_create(wfm_ao_ao, fm_struct)
352 CALL cp_fm_struct_release(fm_struct)
353
354 ! trans_dipole = 2|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00) +
355 ! 2|e|/|G_mu| * Tr Imag(C_0^T * (gamma_real - i gamma_imag) * evects * gamma_inv_00) ,
356 !
357 ! Taking into account the symmetry of the matrices 'gamma_real' and 'gamma_imag' and the fact
358 ! that the response wave-function is a real-valued function, the above expression can be simplified as
359 ! trans_dipole = 4|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00)
360 !
361 ! 1/|G_mu| = |lattice_vector_mu| / (2*pi) .
362 DO ispin = 1, nspins
363 ! wfm_ao_ao = S * mos_virt * mos_virt^T
364 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
365 1.0_dp/twopi, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
366 0.0_dp, wfm_ao_ao)
367
368 DO ideriv = 1, nderivs
369 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
370 1.0_dp, wfm_ao_ao, dberry_mos_occ(ideriv, ispin), &
371 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
372 END DO
373 END DO
374
375 CALL cp_fm_release(wfm_ao_ao)
376 CALL cp_fm_release(dberry_mos_occ)
377
378 CASE (tddfpt_dipole_length)
379 IF (ndim_periodic /= 0) THEN
380 CALL cp_warn(__location__, &
381 "Non-periodic Poisson solver (PERIODIC none) is needed "// &
382 "for oscillator strengths based on the length operator")
383 END IF
384
385 ! compute components of the dipole operator in the length form
386 NULLIFY (rrc_xyz)
387 CALL dbcsr_allocate_matrix_set(rrc_xyz, nderivs)
388
389 DO ideriv = 1, nderivs
390 CALL dbcsr_init_p(rrc_xyz(ideriv)%matrix)
391 CALL dbcsr_copy(rrc_xyz(ideriv)%matrix, matrix_s(1)%matrix)
392 END DO
393
394 CALL get_reference_point(reference_point, qs_env=qs_env, &
395 reference=tddfpt_control%dipole_reference, &
396 ref_point=tddfpt_control%dipole_ref_point)
397
398 CALL rrc_xyz_ao(op=rrc_xyz, qs_env=qs_env, rc=reference_point, order=1, &
399 minimum_image=.false., soft=.false.)
400
401 NULLIFY (fm_struct)
402 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
403 CALL cp_fm_create(wfm_ao_ao, fm_struct)
404 CALL cp_fm_struct_release(fm_struct)
405
406 DO ispin = 1, nspins
407 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
408 CALL cp_fm_create(rrc_mos_occ, fm_struct)
409
410 ! wfm_ao_ao = S * mos_virt * mos_virt^T
411 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
412 1.0_dp, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
413 0.0_dp, wfm_ao_ao)
414
415 DO ideriv = 1, nderivs
416 CALL cp_dbcsr_sm_fm_multiply(rrc_xyz(ideriv)%matrix, &
417 gs_mos(ispin)%mos_occ, &
418 rrc_mos_occ, &
419 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
420
421 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
422 1.0_dp, wfm_ao_ao, rrc_mos_occ, &
423 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
424 END DO
425
426 CALL cp_fm_release(rrc_mos_occ)
427 END DO
428
429 CALL cp_fm_release(wfm_ao_ao)
430 CALL dbcsr_deallocate_matrix_set(rrc_xyz)
431
432 CASE (tddfpt_dipole_velocity)
433 ! generate overlap derivatives
434 CALL get_qs_env(qs_env, ks_env=ks_env, sab_orb=sab_orb)
435 NULLIFY (scrm)
436 CALL build_overlap_matrix(ks_env, matrix_s=scrm, nderivative=1, &
437 basis_type_a="ORB", basis_type_b="ORB", &
438 sab_nl=sab_orb)
439
440 DO ispin = 1, nspins
441 NULLIFY (fm_struct)
442 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(ispin), &
443 ncol_global=nmo_occ(ispin), context=blacs_env)
444 CALL cp_fm_create(ediff_inv, fm_struct)
445 CALL cp_fm_create(wfm_mo_virt_mo_occ, fm_struct)
446 CALL cp_fm_struct_release(fm_struct)
447
448 CALL cp_fm_get_info(ediff_inv, nrow_local=nrows_local, ncol_local=ncols_local, &
449 row_indices=row_indices, col_indices=col_indices, local_data=local_data_ediff)
450 CALL cp_fm_get_info(wfm_mo_virt_mo_occ, local_data=local_data_wfm)
451
452!$OMP PARALLEL DO DEFAULT(NONE), &
453!$OMP PRIVATE(eval_occ, icol, irow), &
454!$OMP SHARED(col_indices, gs_mos, ispin, local_data_ediff, ncols_local, nrows_local, row_indices)
455 DO icol = 1, ncols_local
456 ! E_occ_i ; imo_occ = col_indices(icol)
457 eval_occ = gs_mos(ispin)%evals_occ(col_indices(icol))
458
459 DO irow = 1, nrows_local
460 ! ediff_inv_weights(a, i) = 1.0 / (E_virt_a - E_occ_i)
461 ! imo_virt = row_indices(irow)
462 local_data_ediff(irow, icol) = 1.0_dp/(gs_mos(ispin)%evals_virt(row_indices(irow)) - eval_occ)
463 END DO
464 END DO
465!$OMP END PARALLEL DO
466
467 DO ideriv = 1, nderivs
468 CALL cp_dbcsr_sm_fm_multiply(scrm(ideriv + 1)%matrix, &
469 gs_mos(ispin)%mos_occ, &
470 dipole_op_mos_occ(ideriv, ispin), &
471 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
472
473 CALL parallel_gemm('T', 'N', nmo_virt(ispin), nmo_occ(ispin), nao, &
474 1.0_dp, gs_mos(ispin)%mos_virt, dipole_op_mos_occ(ideriv, ispin), &
475 0.0_dp, wfm_mo_virt_mo_occ)
476
477 ! in-place element-wise (Schur) product;
478 ! avoid allocation of a temporary [nmo_virt x nmo_occ] matrix which is needed
479 ! for cp_fm_schur_product() subroutine call
480
481!$OMP PARALLEL DO DEFAULT(NONE), &
482!$OMP PRIVATE(icol, irow), &
483!$OMP SHARED(ispin, local_data_ediff, local_data_wfm, ncols_local, nrows_local)
484 DO icol = 1, ncols_local
485 DO irow = 1, nrows_local
486 local_data_wfm(irow, icol) = local_data_wfm(irow, icol)*local_data_ediff(irow, icol)
487 END DO
488 END DO
489!$OMP END PARALLEL DO
490
491 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nmo_virt(ispin), &
492 1.0_dp, s_mos_virt(ispin), wfm_mo_virt_mo_occ, &
493 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
494 END DO
495
496 CALL cp_fm_release(wfm_mo_virt_mo_occ)
497 CALL cp_fm_release(ediff_inv)
498 END DO
499 CALL dbcsr_deallocate_matrix_set(scrm)
500
501 CASE DEFAULT
502 cpabort("Unimplemented form of the dipole operator")
503 END SELECT
504
505 ! --- release work matrices
506 CALL cp_fm_release(s_mos_virt)
507
508 CALL timestop(handle)
509 END SUBROUTINE tddfpt_dipole_operator
510
511! **************************************************************************************************
512!> \brief Print final TDDFPT excitation energies and oscillator strengths.
513!> \param log_unit output unit
514!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
515!> SIZE(evects,2) -- number of excited states to print)
516!> \param evals TDDFPT eigenvalues
517!> \param gs_mos ...
518!> \param ostrength TDDFPT oscillator strength
519!> \param mult multiplicity
520!> \param dipole_op_mos_occ action of the dipole operator on the ground state wave function
521!> [x,y,z ; spin]
522!> \param dipole_form ...
523!> \par History
524!> * 05.2016 created [Sergey Chulkov]
525!> * 06.2016 transition dipole moments and oscillator strengths [Sergey Chulkov]
526!> * 07.2016 spin-unpolarised electron density [Sergey Chulkov]
527!> * 08.2018 compute 'dipole_op_mos_occ' in a separate subroutine [Sergey Chulkov]
528!> \note \parblock
529!> Adapted version of the subroutine find_contributions() which was originally created
530!> by Thomas Chassaing on 02.2005.
531!>
532!> Transition dipole moment along direction 'd' is computed as following:
533!> \f[ t_d(spin) = Tr[evects^T dipole\_op\_mos\_occ(d, spin)] .\f]
534!> \endparblock
535! **************************************************************************************************
536 SUBROUTINE tddfpt_print_summary(log_unit, evects, evals, gs_mos, ostrength, mult, &
537 dipole_op_mos_occ, dipole_form)
538 INTEGER, INTENT(in) :: log_unit
539 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
540 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
541 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
542 POINTER :: gs_mos
543 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: ostrength
544 INTEGER, INTENT(in) :: mult
545 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: dipole_op_mos_occ
546 INTEGER, INTENT(in) :: dipole_form
547
548 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_summary'
549
550 CHARACTER(len=1) :: lsd_str
551 CHARACTER(len=20) :: mult_str
552 INTEGER :: handle, i, ideriv, ispin, istate, j, &
553 nactive, nao, nocc, nspins, nstates
554 REAL(kind=dp) :: osc_strength
555 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: trans_dipoles
556 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
557 TYPE(cp_fm_type) :: dipact
558
559 CALL timeset(routinen, handle)
560
561 nspins = SIZE(evects, 1)
562 nstates = SIZE(evects, 2)
563
564 IF (nspins > 1) THEN
565 lsd_str = 'U'
566 ELSE
567 lsd_str = 'R'
568 END IF
569
570 ! *** summary header ***
571 IF (log_unit > 0) THEN
572 CALL integer_to_string(mult, mult_str)
573 WRITE (log_unit, '(/,1X,A1,A,1X,A)') lsd_str, "-TDDFPT states of multiplicity", trim(mult_str)
574 SELECT CASE (dipole_form)
575 CASE (tddfpt_dipole_berry)
576 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using Berry operator formulation"
577 CASE (tddfpt_dipole_length)
578 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using length formulation"
579 CASE (tddfpt_dipole_velocity)
580 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using velocity formulation"
581 CASE DEFAULT
582 cpabort("Unimplemented form of the dipole operator")
583 END SELECT
584
585 WRITE (log_unit, '(T10,A,T19,A,T37,A,T69,A)') "State", "Excitation", &
586 "Transition dipole (a.u.)", "Oscillator"
587 WRITE (log_unit, '(T10,A,T19,A,T37,A,T49,A,T61,A,T67,A)') "number", "energy (eV)", &
588 "x", "y", "z", "strength (a.u.)"
589 WRITE (log_unit, '(T10,72("-"))')
590 END IF
591
592 ! transition dipole moment
593 ALLOCATE (trans_dipoles(nstates, nderivs, nspins))
594 trans_dipoles(:, :, :) = 0.0_dp
595
596 ! nspins == 1 .AND. mult == 3 : spin-flip transitions are forbidden due to symmetry reasons
597 IF (nspins > 1 .OR. mult == 1) THEN
598 DO ispin = 1, nspins
599 CALL cp_fm_get_info(dipole_op_mos_occ(1, ispin), nrow_global=nao, ncol_global=nocc)
600 CALL cp_fm_get_info(evects(ispin, 1), ncol_global=nactive)
601 IF (nocc == nactive) THEN
602 DO ideriv = 1, nderivs
603 CALL cp_fm_trace(evects(ispin, :), dipole_op_mos_occ(ideriv, ispin), &
604 trans_dipoles(:, ideriv, ispin))
605 END DO
606 ELSE ! res
607 CALL cp_fm_get_info(evects(ispin, 1), matrix_struct=matrix_struct)
608 CALL cp_fm_create(dipact, matrix_struct)
609 DO ideriv = 1, nderivs
610 DO i = 1, nactive
611 j = gs_mos(ispin)%index_active(i)
612 CALL cp_fm_to_fm(dipole_op_mos_occ(ideriv, ispin), dipact, &
613 ncol=1, source_start=j, target_start=i)
614 END DO
615 CALL cp_fm_trace(evects(ispin, :), dipact, trans_dipoles(:, ideriv, ispin))
616 END DO
617 CALL cp_fm_release(dipact)
618 END IF
619 END DO
620
621 IF (nspins == 1) THEN
622 trans_dipoles(:, :, 1) = sqrt(2.0_dp)*trans_dipoles(:, :, 1)
623 ELSE
624 trans_dipoles(:, :, 1) = sqrt(trans_dipoles(:, :, 1)**2 + trans_dipoles(:, :, 2)**2)
625 END IF
626 END IF
627
628 ! *** summary information ***
629 DO istate = 1, nstates
630 osc_strength = 2.0_dp/3.0_dp*evals(istate)* &
631 accurate_dot_product(trans_dipoles(istate, :, 1), trans_dipoles(istate, :, 1))
632 ostrength(istate) = osc_strength
633 IF (log_unit > 0) THEN
634 WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') &
635 "TDDFPT|", istate, evals(istate)*evolt, trans_dipoles(istate, 1:nderivs, 1), osc_strength
636 END IF
637 END DO
638
639 ! punch a checksum for the regs
640 IF (log_unit > 0) THEN
641 WRITE (log_unit, '(/,T2,A,E14.6)') 'TDDFPT : CheckSum =', sqrt(sum(evals**2))
642 END IF
643
644 DEALLOCATE (trans_dipoles)
645
646 CALL timestop(handle)
647 END SUBROUTINE tddfpt_print_summary
648
649! **************************************************************************************************
650!> \brief Print excitation analysis.
651!> \param log_unit output unit
652!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
653!> SIZE(evects,2) -- number of excited states to print)
654!> \param evals TDDFPT eigenvalues
655!> \param gs_mos molecular orbitals optimised for the ground state
656!> \param matrix_s overlap matrix
657!> \param spinflip ...
658!> \param min_amplitude the smallest excitation amplitude to print
659!> \par History
660!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
661!> * 08.2018 splited of from 'tddfpt_print_summary' [Sergey Chulkov]
662! **************************************************************************************************
663 SUBROUTINE tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, spinflip, &
664 min_amplitude)
665 INTEGER, INTENT(in) :: log_unit
666 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
667 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
668 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
669 INTENT(in) :: gs_mos
670 TYPE(dbcsr_type), POINTER :: matrix_s
671 INTEGER :: spinflip
672 REAL(kind=dp), INTENT(in) :: min_amplitude
673
674 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_excitation_analysis'
675
676 CHARACTER(len=5) :: spin_label, spin_label2
677 INTEGER :: handle, icol, iproc, irow, ispin, &
678 istate, nao, ncols_local, nrows_local, &
679 nspins, nstates, spin2, state_spin, &
680 state_spin2
681 INTEGER(kind=int_8) :: iexc, imo_act, imo_occ, imo_virt, ind, &
682 nexcs, nexcs_local, nexcs_max_local, &
683 nmo_virt_occ, nmo_virt_occ_alpha
684 INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:) :: inds_local, inds_recv, nexcs_recv
685 INTEGER(kind=int_8), DIMENSION(1) :: nexcs_send
686 INTEGER(kind=int_8), DIMENSION(maxspins) :: nactive8, nmo_occ8, nmo_virt8
687 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
688 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
689 INTEGER, DIMENSION(maxspins) :: nactive, nmo_occ, nmo_virt
690 LOGICAL :: do_exc_analysis
691 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weights_local, weights_neg_abs_recv, &
692 weights_recv
693 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
694 POINTER :: local_data
695 TYPE(cp_blacs_env_type), POINTER :: blacs_env
696 TYPE(cp_fm_struct_type), POINTER :: fm_struct
697 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt, weights_fm
698 TYPE(mp_para_env_type), POINTER :: para_env
699 TYPE(mp_request_type) :: send_handler, send_handler2
700 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_handlers, recv_handlers2
701
702 CALL timeset(routinen, handle)
703
704 nspins = SIZE(gs_mos, 1)
705 nstates = SIZE(evects, 2)
706 do_exc_analysis = min_amplitude < 1.0_dp
707
708 CALL cp_fm_get_info(gs_mos(1)%mos_occ, context=blacs_env, para_env=para_env)
709 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
710
711 DO ispin = 1, nspins
712 nactive(ispin) = gs_mos(ispin)%nmo_active
713 nactive8(ispin) = int(nactive(ispin), kind=int_8)
714 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
715 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
716 nmo_occ8(ispin) = SIZE(gs_mos(ispin)%evals_occ, kind=int_8)
717 nmo_virt8(ispin) = SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
718 END DO
719
720 ! *** excitation analysis ***
721 IF (do_exc_analysis) THEN
722 cpassert(log_unit <= 0 .OR. para_env%is_source())
723 nmo_virt_occ_alpha = int(nmo_virt(1), int_8)*int(nmo_occ(1), int_8)
724
725 IF (log_unit > 0) THEN
726 WRITE (log_unit, "(1X,A)") "", &
727 "-------------------------------------------------------------------------------", &
728 "- Excitation analysis -", &
729 "-------------------------------------------------------------------------------"
730 WRITE (log_unit, '(8X,A,T27,A,T49,A,T69,A)') "State", "Occupied", "Virtual", "Excitation"
731 WRITE (log_unit, '(8X,A,T28,A,T49,A,T69,A)') "number", "orbital", "orbital", "amplitude"
732 WRITE (log_unit, '(1X,79("-"))')
733
734 IF (nspins == 1) THEN
735 state_spin = 1
736 state_spin2 = 2
737 spin_label = ' '
738 spin_label2 = ' '
739 ELSE IF (spinflip /= no_sf_tddfpt) THEN
740 state_spin = 1
741 state_spin2 = 2
742 spin_label = '(alp)'
743 spin_label2 = '(bet)'
744 END IF
745 END IF
746
747 ALLOCATE (s_mos_virt(SIZE(evects, 1)), weights_fm(SIZE(evects, 1)))
748 DO ispin = 1, SIZE(evects, 1)
749 IF (spinflip == no_sf_tddfpt) THEN
750 spin2 = ispin
751 ELSE
752 spin2 = 2
753 END IF
754 CALL cp_fm_get_info(gs_mos(spin2)%mos_virt, matrix_struct=fm_struct)
755 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
756 CALL cp_dbcsr_sm_fm_multiply(matrix_s, &
757 gs_mos(spin2)%mos_virt, &
758 s_mos_virt(ispin), &
759 ncol=nmo_virt(spin2), alpha=1.0_dp, beta=0.0_dp)
760
761 NULLIFY (fm_struct)
762 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(spin2), ncol_global=nactive(ispin), &
763 context=blacs_env)
764 CALL cp_fm_create(weights_fm(ispin), fm_struct)
765 CALL cp_fm_set_all(weights_fm(ispin), 0.0_dp)
766 CALL cp_fm_struct_release(fm_struct)
767 END DO
768
769 nexcs_max_local = 0
770 DO ispin = 1, SIZE(evects, 1)
771 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local)
772 nexcs_max_local = nexcs_max_local + int(nrows_local, int_8)*int(ncols_local, int_8)
773 END DO
774
775 ALLOCATE (weights_local(nexcs_max_local), inds_local(nexcs_max_local))
776
777 DO istate = 1, nstates
778 nexcs_local = 0
779 nmo_virt_occ = 0
780
781 ! analyse matrix elements locally and transfer only significant
782 ! excitations to the master node for subsequent ordering
783 DO ispin = 1, SIZE(evects, 1)
784 IF (spinflip == no_sf_tddfpt) THEN
785 spin2 = ispin
786 ELSE
787 spin2 = 2
788 END IF
789 ! compute excitation amplitudes
790 CALL parallel_gemm('T', 'N', nmo_virt(spin2), nactive(ispin), nao, 1.0_dp, s_mos_virt(ispin), &
791 evects(ispin, istate), 0.0_dp, weights_fm(ispin))
792
793 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local, &
794 row_indices=row_indices, col_indices=col_indices, local_data=local_data)
795
796 ! locate single excitations with significant amplitudes (>= min_amplitude)
797 DO icol = 1, ncols_local
798 DO irow = 1, nrows_local
799 IF (abs(local_data(irow, icol)) >= min_amplitude) THEN
800 ! number of non-negligible excitations
801 nexcs_local = nexcs_local + 1
802 ! excitation amplitude
803 weights_local(nexcs_local) = local_data(irow, icol)
804 ! index of single excitation (ivirt, iocc, ispin) in compressed form
805 inds_local(nexcs_local) = nmo_virt_occ + int(row_indices(irow), int_8) + &
806 int(col_indices(icol) - 1, int_8)*nmo_virt8(spin2)
807 END IF
808 END DO
809 END DO
810
811 nmo_virt_occ = nmo_virt_occ + nmo_virt8(spin2)*nmo_occ8(ispin)
812 END DO
813
814 IF (para_env%is_source()) THEN
815 ! master node
816 ALLOCATE (nexcs_recv(para_env%num_pe), recv_handlers(para_env%num_pe), recv_handlers2(para_env%num_pe))
817
818 ! collect number of non-negligible excitations from other nodes
819 DO iproc = 1, para_env%num_pe
820 IF (iproc - 1 /= para_env%mepos) THEN
821 CALL para_env%irecv(nexcs_recv(iproc:iproc), iproc - 1, recv_handlers(iproc), 0)
822 ELSE
823 nexcs_recv(iproc) = nexcs_local
824 END IF
825 END DO
826
827 DO iproc = 1, para_env%num_pe
828 IF (iproc - 1 /= para_env%mepos) &
829 CALL recv_handlers(iproc)%wait()
830 END DO
831
832 ! compute total number of non-negligible excitations
833 nexcs = 0
834 DO iproc = 1, para_env%num_pe
835 nexcs = nexcs + nexcs_recv(iproc)
836 END DO
837
838 ! receive indices and amplitudes of selected excitations
839 ALLOCATE (weights_recv(nexcs), weights_neg_abs_recv(nexcs))
840 ALLOCATE (inds_recv(nexcs), inds(nexcs))
841
842 nmo_virt_occ = 0
843 DO iproc = 1, para_env%num_pe
844 IF (nexcs_recv(iproc) > 0) THEN
845 IF (iproc - 1 /= para_env%mepos) THEN
846 ! excitation amplitudes
847 CALL para_env%irecv(weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
848 iproc - 1, recv_handlers(iproc), 1)
849 ! compressed indices
850 CALL para_env%irecv(inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
851 iproc - 1, recv_handlers2(iproc), 2)
852 ELSE
853 ! data on master node
854 weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = weights_local(1:nexcs_recv(iproc))
855 inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = inds_local(1:nexcs_recv(iproc))
856 END IF
857
858 nmo_virt_occ = nmo_virt_occ + nexcs_recv(iproc)
859 END IF
860 END DO
861
862 DO iproc = 1, para_env%num_pe
863 IF (iproc - 1 /= para_env%mepos .AND. nexcs_recv(iproc) > 0) THEN
864 CALL recv_handlers(iproc)%wait()
865 CALL recv_handlers2(iproc)%wait()
866 END IF
867 END DO
868
869 DEALLOCATE (nexcs_recv, recv_handlers, recv_handlers2)
870 ELSE
871 ! working node: send the number of selected excited states to the master node
872 nexcs_send(1) = nexcs_local
873 CALL para_env%isend(nexcs_send, para_env%source, send_handler, 0)
874 CALL send_handler%wait()
875
876 IF (nexcs_local > 0) THEN
877 ! send excitation amplitudes
878 CALL para_env%isend(weights_local(1:nexcs_local), para_env%source, send_handler, 1)
879 ! send compressed indices
880 CALL para_env%isend(inds_local(1:nexcs_local), para_env%source, send_handler2, 2)
881
882 CALL send_handler%wait()
883 CALL send_handler2%wait()
884 END IF
885 END IF
886
887 ! sort non-negligible excitations on the master node according to their amplitudes,
888 ! uncompress indices and print summary information
889 IF (para_env%is_source() .AND. log_unit > 0) THEN
890 weights_neg_abs_recv(:) = -abs(weights_recv)
891 CALL sort(weights_neg_abs_recv, int(nexcs), inds)
892
893 WRITE (log_unit, '(T7,I8,F10.5,A)') istate, evals(istate)*evolt, " eV"
894
895 ! This reinitialization is needed to prevent the intel fortran compiler from introduce
896 ! a bug when using optimization level 3 flag
897 state_spin = 1
898 state_spin2 = 1
899 IF (spinflip /= no_sf_tddfpt) THEN
900 state_spin = 1
901 state_spin2 = 2
902 END IF
903 DO iexc = 1, nexcs
904 ind = inds_recv(inds(iexc)) - 1
905 IF ((nspins > 1) .AND. (spinflip == no_sf_tddfpt)) THEN
906 IF (ind < nmo_virt_occ_alpha) THEN
907 state_spin = 1
908 state_spin2 = 1
909 spin_label = '(alp)'
910 spin_label2 = '(alp)'
911 ELSE
912 state_spin = 2
913 state_spin2 = 2
914 ind = ind - nmo_virt_occ_alpha
915 spin_label = '(bet)'
916 spin_label2 = '(bet)'
917 END IF
918 END IF
919 imo_act = ind/nmo_virt8(state_spin2) + 1
920 imo_occ = gs_mos(state_spin)%index_active(imo_act)
921 imo_virt = mod(ind, nmo_virt8(state_spin2)) + 1
922
923 WRITE (log_unit, '(T27,I8,1X,A5,T48,I8,1X,A5,T70,F9.6)') imo_occ, spin_label, &
924 nmo_occ8(state_spin2) + imo_virt, spin_label2, weights_recv(inds(iexc))
925 END DO
926 END IF
927
928 ! deallocate temporary arrays
929 IF (para_env%is_source()) &
930 DEALLOCATE (weights_recv, weights_neg_abs_recv, inds_recv, inds)
931 END DO
932
933 DEALLOCATE (weights_local, inds_local)
934 IF (log_unit > 0) THEN
935 WRITE (log_unit, "(1X,A)") &
936 "-------------------------------------------------------------------------------"
937 END IF
938 END IF
939
940 CALL cp_fm_release(weights_fm)
941 CALL cp_fm_release(s_mos_virt)
942
943 CALL timestop(handle)
944
945 END SUBROUTINE tddfpt_print_excitation_analysis
946
947! **************************************************************************************************
948!> \brief Print natural transition orbital analysis.
949!> \param qs_env Information on Kinds and Particles
950!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
951!> SIZE(evects,2) -- number of excited states to print)
952!> \param evals TDDFPT eigenvalues
953!> \param ostrength ...
954!> \param gs_mos molecular orbitals optimised for the ground state
955!> \param matrix_s overlap matrix
956!> \param print_section ...
957!> \par History
958!> * 06.2019 created [JGH]
959! **************************************************************************************************
960 SUBROUTINE tddfpt_print_nto_analysis(qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
961 TYPE(qs_environment_type), POINTER :: qs_env
962 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
963 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals, ostrength
964 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
965 INTENT(in) :: gs_mos
966 TYPE(dbcsr_type), POINTER :: matrix_s
967 TYPE(section_vals_type), POINTER :: print_section
968
969 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_nto_analysis'
970 INTEGER, PARAMETER :: ntomax = 10
971
972 CHARACTER(LEN=20), DIMENSION(2) :: nto_name
973 INTEGER :: handle, i, ia, icg, iounit, ispin, &
974 istate, j, nao, nlist, nmax, nmo, &
975 nnto, nspins, nstates
976 INTEGER, DIMENSION(2) :: iv
977 INTEGER, DIMENSION(2, ntomax) :: ia_index
978 INTEGER, DIMENSION(:), POINTER :: slist, stride
979 LOGICAL :: append_cube, cube_file, explicit
980 REAL(kind=dp) :: os_threshold, sume, threshold
981 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigvals
982 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
983 REAL(kind=dp), DIMENSION(ntomax) :: ia_eval
984 TYPE(cell_type), POINTER :: cell
985 TYPE(cp_fm_struct_type), POINTER :: fm_mo_struct, fm_struct
986 TYPE(cp_fm_type) :: sev, smat, tmat, wmat, work, wvec
987 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: teig
988 TYPE(cp_logger_type), POINTER :: logger
989 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: nto_set
990 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
991 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
992 TYPE(section_vals_type), POINTER :: molden_section, nto_section
993
994 CALL timeset(routinen, handle)
995
996 logger => cp_get_default_logger()
997 iounit = cp_logger_get_default_io_unit(logger)
998
999 IF (btest(cp_print_key_should_output(logger%iter_info, print_section, &
1000 "NTO_ANALYSIS"), cp_p_file)) THEN
1001
1002 CALL cite_reference(martin2003)
1003
1004 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%THRESHOLD", r_val=threshold)
1005 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%INTENSITY_THRESHOLD", r_val=os_threshold)
1006 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", explicit=explicit)
1007
1008 IF (explicit) THEN
1009 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", i_vals=slist)
1010 nlist = SIZE(slist)
1011 ELSE
1012 nlist = 0
1013 END IF
1014
1015 IF (iounit > 0) THEN
1016 WRITE (iounit, "(1X,A)") "", &
1017 "-------------------------------------------------------------------------------", &
1018 "- Natural Orbital analysis -", &
1019 "-------------------------------------------------------------------------------"
1020 END IF
1021
1022 nspins = SIZE(evects, 1)
1023 nstates = SIZE(evects, 2)
1024 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
1025
1026 DO istate = 1, nstates
1027 IF (os_threshold > ostrength(istate)) THEN
1028 IF (iounit > 0) THEN
1029 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
1030 END IF
1031 cycle
1032 END IF
1033 IF (nlist > 0) THEN
1034 IF (.NOT. any(slist == istate)) THEN
1035 IF (iounit > 0) THEN
1036 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
1037 END IF
1038 cycle
1039 END IF
1040 END IF
1041 IF (iounit > 0) THEN
1042 WRITE (iounit, "(1X,A,I6,T30,F10.5,A)") " STATE NR. ", istate, evals(istate)*evolt, " eV"
1043 END IF
1044 nmax = 0
1045 DO ispin = 1, nspins
1046 CALL cp_fm_get_info(evects(ispin, istate), matrix_struct=fm_struct, ncol_global=nmo)
1047 nmax = max(nmax, nmo)
1048 END DO
1049 ALLOCATE (eigenvalues(nmax, nspins))
1050 eigenvalues = 0.0_dp
1051 ! SET 1: Hole states
1052 ! SET 2: Particle states
1053 nto_name(1) = 'Hole_states'
1054 nto_name(2) = 'Particle_states'
1055 ALLOCATE (nto_set(2))
1056 DO i = 1, 2
1057 CALL allocate_mo_set(nto_set(i), nao, ntomax, 0, 0.0_dp, 1.0_dp, 0.0_dp)
1058 CALL cp_fm_get_info(evects(1, istate), matrix_struct=fm_struct)
1059 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1060 ncol_global=ntomax)
1061 CALL cp_fm_create(tmat, fm_mo_struct)
1062 CALL init_mo_set(nto_set(i), fm_ref=tmat, name=nto_name(i))
1063 CALL cp_fm_release(tmat)
1064 CALL cp_fm_struct_release(fm_mo_struct)
1065 END DO
1066 !
1067 ALLOCATE (teig(nspins))
1068 ! hole states
1069 ! Diagonalize X(T)*S*X
1070 DO ispin = 1, nspins
1071 associate(ev => evects(ispin, istate))
1072 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, ncol_global=nmo)
1073 CALL cp_fm_create(sev, fm_struct)
1074 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1075 nrow_global=nmo, ncol_global=nmo)
1076 CALL cp_fm_create(tmat, fm_mo_struct)
1077 CALL cp_fm_create(teig(ispin), fm_mo_struct)
1078 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1079 CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, ev, sev, 0.0_dp, tmat)
1080 END associate
1081
1082 CALL choose_eigv_solver(tmat, teig(ispin), eigenvalues(1:nmo, ispin))
1083
1084 CALL cp_fm_struct_release(fm_mo_struct)
1085 CALL cp_fm_release(tmat)
1086 CALL cp_fm_release(sev)
1087 END DO
1088 ! find major determinants i->a
1089 ia_index = 0
1090 sume = 0.0_dp
1091 nnto = 0
1092 DO i = 1, ntomax
1093 iv = maxloc(eigenvalues)
1094 ia_eval(i) = eigenvalues(iv(1), iv(2))
1095 ia_index(1:2, i) = iv(1:2)
1096 sume = sume + ia_eval(i)
1097 eigenvalues(iv(1), iv(2)) = 0.0_dp
1098 nnto = nnto + 1
1099 IF (sume > threshold) EXIT
1100 END DO
1101 ! store hole states
1102 CALL set_mo_set(nto_set(1), nmo=nnto)
1103 DO i = 1, nnto
1104 ia = ia_index(1, i)
1105 ispin = ia_index(2, i)
1106 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, ncol_global=nmo)
1107 CALL cp_fm_get_info(teig(ispin), matrix_struct=fm_struct)
1108 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1109 nrow_global=nmo, ncol_global=1)
1110 CALL cp_fm_create(tmat, fm_mo_struct)
1111 CALL cp_fm_struct_release(fm_mo_struct)
1112 CALL cp_fm_get_info(gs_mos(1)%mos_occ, matrix_struct=fm_struct)
1113 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1114 ncol_global=1)
1115 CALL cp_fm_create(wvec, fm_mo_struct)
1116 CALL cp_fm_struct_release(fm_mo_struct)
1117 CALL cp_fm_to_fm(teig(ispin), tmat, 1, ia, 1)
1118 CALL parallel_gemm('N', 'N', nao, 1, nmo, 1.0_dp, gs_mos(ispin)%mos_occ, &
1119 tmat, 0.0_dp, wvec)
1120 CALL cp_fm_to_fm(wvec, nto_set(1)%mo_coeff, 1, 1, i)
1121 CALL cp_fm_release(wvec)
1122 CALL cp_fm_release(tmat)
1123 END DO
1124 ! particle states
1125 ! Solve generalized eigenvalue equation: (S*X)*(S*X)(T)*v = lambda*S*v
1126 CALL set_mo_set(nto_set(2), nmo=nnto)
1127 DO ispin = 1, nspins
1128 associate(ev => evects(ispin, istate))
1129 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1130 ALLOCATE (eigvals(nao))
1131 eigvals = 0.0_dp
1132 CALL cp_fm_create(sev, fm_struct)
1133 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1134 END associate
1135 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1136 nrow_global=nao, ncol_global=nao)
1137 CALL cp_fm_create(tmat, fm_mo_struct)
1138 CALL cp_fm_create(smat, fm_mo_struct)
1139 CALL cp_fm_create(wmat, fm_mo_struct)
1140 CALL cp_fm_create(work, fm_mo_struct)
1141 CALL cp_fm_struct_release(fm_mo_struct)
1142 CALL copy_dbcsr_to_fm(matrix_s, smat)
1143 CALL parallel_gemm('N', 'T', nao, nao, nmo, 1.0_dp, sev, sev, 0.0_dp, tmat)
1144 CALL cp_fm_geeig(tmat, smat, wmat, eigvals, work)
1145 DO i = 1, nnto
1146 IF (ispin == ia_index(2, i)) THEN
1147 icg = 0
1148 DO j = 1, nao
1149 IF (abs(eigvals(j) - ia_eval(i)) < 1.e-6_dp) THEN
1150 icg = j
1151 EXIT
1152 END IF
1153 END DO
1154 IF (icg == 0) THEN
1155 CALL cp_warn(__location__, &
1156 "Could not locate particle state associated with hole state.")
1157 ELSE
1158 CALL cp_fm_to_fm(wmat, nto_set(2)%mo_coeff, 1, icg, i)
1159 END IF
1160 END IF
1161 END DO
1162 DEALLOCATE (eigvals)
1163 CALL cp_fm_release(sev)
1164 CALL cp_fm_release(tmat)
1165 CALL cp_fm_release(smat)
1166 CALL cp_fm_release(wmat)
1167 CALL cp_fm_release(work)
1168 END DO
1169 ! print
1170 IF (iounit > 0) THEN
1171 sume = 0.0_dp
1172 DO i = 1, nnto
1173 sume = sume + ia_eval(i)
1174 WRITE (iounit, "(T6,A,i2,T30,A,i1,T42,A,F8.5,T63,A,F8.5)") &
1175 "Particle-Hole state:", i, " Spin:", ia_index(2, i), &
1176 "Eigenvalue:", ia_eval(i), " Sum Eigv:", sume
1177 END DO
1178 END IF
1179 ! Cube and Molden files
1180 nto_section => section_vals_get_subs_vals(print_section, "NTO_ANALYSIS")
1181 CALL section_vals_val_get(nto_section, "CUBE_FILES", l_val=cube_file)
1182 CALL section_vals_val_get(nto_section, "STRIDE", i_vals=stride)
1183 CALL section_vals_val_get(nto_section, "APPEND", l_val=append_cube)
1184 IF (cube_file) THEN
1185 CALL print_nto_cubes(qs_env, nto_set, istate, stride, append_cube, nto_section)
1186 END IF
1187 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, particle_set=particle_set, cell=cell)
1188 molden_section => section_vals_get_subs_vals(print_section, "MOS_MOLDEN")
1189 CALL write_mos_molden(nto_set, qs_kind_set, particle_set, molden_section, cell=cell, qs_env=qs_env)
1190 !
1191 DEALLOCATE (eigenvalues)
1192 CALL cp_fm_release(teig)
1193 !
1194 DO i = 1, 2
1195 CALL deallocate_mo_set(nto_set(i))
1196 END DO
1197 DEALLOCATE (nto_set)
1198 END DO
1199
1200 IF (iounit > 0) THEN
1201 WRITE (iounit, "(1X,A)") &
1202 "-------------------------------------------------------------------------------"
1203 END IF
1204
1205 END IF
1206
1207 CALL timestop(handle)
1208
1209 END SUBROUTINE tddfpt_print_nto_analysis
1210
1211! **************************************************************************************************
1212!> \brief Print exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
1213!> \param log_unit output unit
1214!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
1215!> SIZE(evects,2) -- number of excited states to print)
1216!> \param gs_mos molecular orbitals optimised for the ground state
1217!> \param matrix_s overlap matrix
1218!> \param do_directional_exciton_descriptors flag for computing descriptors for each (cartesian) direction
1219!> \param qs_env Information on particles/geometry
1220!> \par History
1221!> * 12.2024 created as 'tddfpt_print_exciton_descriptors' [Maximilian Graml]
1222! **************************************************************************************************
1223 SUBROUTINE tddfpt_print_exciton_descriptors(log_unit, evects, gs_mos, matrix_s, &
1224 do_directional_exciton_descriptors, qs_env)
1225 INTEGER, INTENT(in) :: log_unit
1226 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
1227 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1228 INTENT(in) :: gs_mos
1229 TYPE(dbcsr_type), POINTER :: matrix_s
1230 LOGICAL, INTENT(IN) :: do_directional_exciton_descriptors
1231 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1232
1233 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_exciton_descriptors'
1234
1235 CHARACTER(LEN=4) :: prefix_output
1236 INTEGER :: handle, ispin, istate, n_moments_quad, &
1237 nactive, nao, nspins, nstates
1238 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
1239 LOGICAL :: print_checkvalue
1240 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ref_point_multipole
1241 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1242 TYPE(cp_fm_struct_type), POINTER :: fm_struct_mo_coeff, &
1243 fm_struct_s_mos_virt, fm_struct_x_ia_n
1244 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: eigvec_x_ia_n, fm_multipole_ab, &
1245 fm_multipole_ai, fm_multipole_ij, &
1246 s_mos_virt
1247 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_coeff
1248 TYPE(exciton_descr_type), ALLOCATABLE, &
1249 DIMENSION(:) :: exc_descr
1250
1251 CALL timeset(routinen, handle)
1252
1253 nspins = SIZE(evects, 1)
1254 nstates = SIZE(evects, 2)
1255
1256 cpassert(nspins == 1) ! Other spins are not yet implemented for exciton descriptors
1257
1258 CALL cp_fm_get_info(gs_mos(1)%mos_occ, context=blacs_env)
1259 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
1260
1261 DO ispin = 1, nspins
1262 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
1263 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
1264 END DO
1265
1266 ! Prepare fm with all MO coefficents, i.e. nao x nao
1267 ALLOCATE (mo_coeff(nspins))
1268 CALL cp_fm_struct_create(fm_struct_mo_coeff, nrow_global=nao, ncol_global=nao, &
1269 context=blacs_env)
1270 DO ispin = 1, nspins
1271 CALL cp_fm_create(mo_coeff(ispin), fm_struct_mo_coeff)
1272 CALL cp_fm_to_fm_submat_general(gs_mos(ispin)%mos_occ, &
1273 mo_coeff(ispin), &
1274 nao, &
1275 nmo_occ(ispin), &
1276 1, &
1277 1, &
1278 1, &
1279 1, &
1280 blacs_env)
1281 CALL cp_fm_to_fm_submat_general(gs_mos(ispin)%mos_virt, &
1282 mo_coeff(ispin), &
1283 nao, &
1284 nmo_virt(ispin), &
1285 1, &
1286 1, &
1287 1, &
1288 nmo_occ(ispin) + 1, &
1289 blacs_env)
1290 END DO
1291 CALL cp_fm_struct_release(fm_struct_mo_coeff)
1292
1293 ! Compute multipole moments
1294 ! fm_multipole_XY have structure inherited by libint, i.e. x, y, z, xx, xy, xz, yy, yz, zz
1295 n_moments_quad = 9
1296 ALLOCATE (ref_point_multipole(3))
1297 ALLOCATE (fm_multipole_ij(n_moments_quad))
1298 ALLOCATE (fm_multipole_ab(n_moments_quad))
1299 ALLOCATE (fm_multipole_ai(n_moments_quad))
1300
1301 CALL get_multipoles_mo(fm_multipole_ai, fm_multipole_ij, fm_multipole_ab, &
1302 qs_env, mo_coeff, ref_point_multipole, 2, &
1303 nmo_occ(1), nmo_virt(1), blacs_env)
1304
1305 CALL cp_fm_release(mo_coeff)
1306
1307 ! Compute eigenvector X of the Casida equation from trial vectors
1308 ALLOCATE (s_mos_virt(nspins), eigvec_x_ia_n(nspins))
1309 DO ispin = 1, nspins
1310 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct_s_mos_virt)
1311 CALL cp_fm_create(s_mos_virt(ispin), fm_struct_s_mos_virt)
1312 NULLIFY (fm_struct_s_mos_virt)
1313 CALL cp_dbcsr_sm_fm_multiply(matrix_s, &
1314 gs_mos(ispin)%mos_virt, &
1315 s_mos_virt(ispin), &
1316 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
1317
1318 CALL cp_fm_struct_create(fm_struct_x_ia_n, nrow_global=nmo_occ(ispin), ncol_global=nmo_virt(ispin), &
1319 context=blacs_env)
1320 CALL cp_fm_create(eigvec_x_ia_n(ispin), fm_struct_x_ia_n)
1321 CALL cp_fm_struct_release(fm_struct_x_ia_n)
1322 END DO
1323 ALLOCATE (exc_descr(nstates))
1324 DO istate = 1, nstates
1325 DO ispin = 1, nspins
1326 CALL cp_fm_set_all(eigvec_x_ia_n(ispin), 0.0_dp)
1327 ! compute eigenvectors X of the TDA equation
1328 ! Reshuffle multiplication from
1329 ! X_ai = S_ma ^T * C_mi
1330 ! to
1331 ! X_ia = C_mi ^T * S_ma
1332 ! for compatibility with the structure needed for get_exciton_descriptors of bse_properties.F
1333 CALL cp_fm_get_info(evects(ispin, istate), ncol_global=nactive)
1334 IF (nactive /= nmo_occ(ispin)) THEN
1335 CALL cp_abort(__location__, &
1336 "Reduced active space excitations not implemented")
1337 END IF
1338 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_virt(ispin), nao, 1.0_dp, &
1339 evects(ispin, istate), s_mos_virt(ispin), 0.0_dp, eigvec_x_ia_n(ispin))
1340
1341 CALL get_exciton_descriptors(exc_descr, eigvec_x_ia_n(ispin), &
1342 fm_multipole_ij, fm_multipole_ab, &
1343 fm_multipole_ai, &
1344 istate, nmo_occ(ispin), nmo_virt(ispin))
1345 END DO
1346 END DO
1347 CALL cp_fm_release(eigvec_x_ia_n)
1348 CALL cp_fm_release(s_mos_virt)
1349 CALL cp_fm_release(fm_multipole_ai)
1350 CALL cp_fm_release(fm_multipole_ij)
1351 CALL cp_fm_release(fm_multipole_ab)
1352
1353 ! Actual printing
1354 print_checkvalue = .true.
1355 prefix_output = ' '
1356 CALL print_exciton_descriptors(exc_descr, ref_point_multipole, log_unit, &
1357 nstates, print_checkvalue, do_directional_exciton_descriptors, &
1358 prefix_output, qs_env)
1359
1360 DEALLOCATE (ref_point_multipole)
1361 DEALLOCATE (exc_descr)
1362
1363 CALL timestop(handle)
1364
1365 END SUBROUTINE tddfpt_print_exciton_descriptors
1366
1367! **************************************************************************************************
1368!> \brief ...
1369!> \param vin ...
1370!> \param vout ...
1371!> \param mos_occ ...
1372!> \param matrix_s ...
1373! **************************************************************************************************
1374 SUBROUTINE project_vector(vin, vout, mos_occ, matrix_s)
1375 TYPE(dbcsr_type) :: vin, vout
1376 TYPE(cp_fm_type), INTENT(IN) :: mos_occ
1377 TYPE(dbcsr_type), POINTER :: matrix_s
1378
1379 CHARACTER(LEN=*), PARAMETER :: routinen = 'project_vector'
1380
1381 INTEGER :: handle, nao, nmo
1382 REAL(kind=dp) :: norm(1)
1383 TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_vec_struct
1384 TYPE(cp_fm_type) :: csvec, svec, vec
1385
1386 CALL timeset(routinen, handle)
1387
1388 CALL cp_fm_get_info(mos_occ, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1389 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1390 nrow_global=nao, ncol_global=1)
1391 CALL cp_fm_create(vec, fm_vec_struct)
1392 CALL cp_fm_create(svec, fm_vec_struct)
1393 CALL cp_fm_struct_release(fm_vec_struct)
1394 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1395 nrow_global=nmo, ncol_global=1)
1396 CALL cp_fm_create(csvec, fm_vec_struct)
1397 CALL cp_fm_struct_release(fm_vec_struct)
1398
1399 CALL copy_dbcsr_to_fm(vin, vec)
1400 CALL cp_dbcsr_sm_fm_multiply(matrix_s, vec, svec, ncol=1, alpha=1.0_dp, beta=0.0_dp)
1401 CALL parallel_gemm('T', 'N', nmo, 1, nao, 1.0_dp, mos_occ, svec, 0.0_dp, csvec)
1402 CALL parallel_gemm('N', 'N', nao, 1, nmo, -1.0_dp, mos_occ, csvec, 1.0_dp, vec)
1403 CALL cp_fm_vectorsnorm(vec, norm)
1404 cpassert(norm(1) > 1.e-14_dp)
1405 norm(1) = sqrt(1._dp/norm(1))
1406 CALL cp_fm_scale(norm(1), vec)
1407 CALL copy_fm_to_dbcsr(vec, vout, keep_sparsity=.false.)
1408
1409 CALL cp_fm_release(csvec)
1410 CALL cp_fm_release(svec)
1411 CALL cp_fm_release(vec)
1412
1413 CALL timestop(handle)
1414
1415 END SUBROUTINE project_vector
1416
1417! **************************************************************************************************
1418!> \brief ...
1419!> \param va ...
1420!> \param vb ...
1421!> \param res ...
1422! **************************************************************************************************
1423 SUBROUTINE vec_product(va, vb, res)
1424 TYPE(dbcsr_type) :: va, vb
1425 REAL(kind=dp), INTENT(OUT) :: res
1426
1427 CHARACTER(LEN=*), PARAMETER :: routinen = 'vec_product'
1428
1429 INTEGER :: handle, icol, irow
1430 LOGICAL :: found
1431 REAL(kind=dp), DIMENSION(:, :), POINTER :: vba, vbb
1432 TYPE(dbcsr_iterator_type) :: iter
1433 TYPE(mp_comm_type) :: group
1434
1435 CALL timeset(routinen, handle)
1436
1437 res = 0.0_dp
1438
1439 CALL dbcsr_get_info(va, group=group)
1440 CALL dbcsr_iterator_start(iter, va)
1441 DO WHILE (dbcsr_iterator_blocks_left(iter))
1442 CALL dbcsr_iterator_next_block(iter, irow, icol, vba)
1443 CALL dbcsr_get_block_p(vb, row=irow, col=icol, block=vbb, found=found)
1444 res = res + sum(vba*vbb)
1445 cpassert(found)
1446 END DO
1447 CALL dbcsr_iterator_stop(iter)
1448 CALL group%sum(res)
1449
1450 CALL timestop(handle)
1451
1452 END SUBROUTINE vec_product
1453
1454! **************************************************************************************************
1455!> \brief ...
1456!> \param qs_env ...
1457!> \param mos ...
1458!> \param istate ...
1459!> \param stride ...
1460!> \param append_cube ...
1461!> \param print_section ...
1462! **************************************************************************************************
1463 SUBROUTINE print_nto_cubes(qs_env, mos, istate, stride, append_cube, print_section)
1464
1465 TYPE(qs_environment_type), POINTER :: qs_env
1466 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1467 INTEGER, INTENT(IN) :: istate
1468 INTEGER, DIMENSION(:), POINTER :: stride
1469 LOGICAL, INTENT(IN) :: append_cube
1470 TYPE(section_vals_type), POINTER :: print_section
1471
1472 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1473 INTEGER :: i, iset, nmo, unit_nr
1474 LOGICAL :: mpi_io
1475 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1476 TYPE(cell_type), POINTER :: cell
1477 TYPE(cp_fm_type), POINTER :: mo_coeff
1478 TYPE(cp_logger_type), POINTER :: logger
1479 TYPE(dft_control_type), POINTER :: dft_control
1480 TYPE(particle_list_type), POINTER :: particles
1481 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1482 TYPE(pw_c1d_gs_type) :: wf_g
1483 TYPE(pw_env_type), POINTER :: pw_env
1484 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1485 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1486 TYPE(pw_r3d_rs_type) :: wf_r
1487 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1488 TYPE(qs_subsys_type), POINTER :: subsys
1489
1490 logger => cp_get_default_logger()
1491
1492 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, pw_env=pw_env)
1493 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1494 CALL auxbas_pw_pool%create_pw(wf_r)
1495 CALL auxbas_pw_pool%create_pw(wf_g)
1496
1497 CALL get_qs_env(qs_env, subsys=subsys)
1498 CALL qs_subsys_get(subsys, particles=particles)
1499
1500 my_pos_cube = "REWIND"
1501 IF (append_cube) THEN
1502 my_pos_cube = "APPEND"
1503 END IF
1504
1505 CALL get_qs_env(qs_env=qs_env, &
1506 atomic_kind_set=atomic_kind_set, &
1507 qs_kind_set=qs_kind_set, &
1508 cell=cell, &
1509 particle_set=particle_set)
1510
1511 DO iset = 1, 2
1512 CALL get_mo_set(mo_set=mos(iset), mo_coeff=mo_coeff, nmo=nmo)
1513 DO i = 1, nmo
1514 CALL calculate_wavefunction(mo_coeff, i, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1515 cell, dft_control, particle_set, pw_env)
1516 IF (iset == 1) THEN
1517 WRITE (filename, '(a4,I3.3,I2.2,a11)') "NTO_STATE", istate, i, "_Hole_State"
1518 ELSEIF (iset == 2) THEN
1519 WRITE (filename, '(a4,I3.3,I2.2,a15)') "NTO_STATE", istate, i, "_Particle_State"
1520 END IF
1521 mpi_io = .true.
1522 unit_nr = cp_print_key_unit_nr(logger, print_section, '', extension=".cube", &
1523 middle_name=trim(filename), file_position=my_pos_cube, &
1524 log_filename=.false., ignore_should_output=.true., mpi_io=mpi_io)
1525 IF (iset == 1) THEN
1526 WRITE (title, *) "Natural Transition Orbital Hole State", i
1527 ELSEIF (iset == 2) THEN
1528 WRITE (title, *) "Natural Transition Orbital Particle State", i
1529 END IF
1530 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=stride, mpi_io=mpi_io)
1531 CALL cp_print_key_finished_output(unit_nr, logger, print_section, '', &
1532 ignore_should_output=.true., mpi_io=mpi_io)
1533 END DO
1534 END DO
1535
1536 CALL auxbas_pw_pool%give_back_pw(wf_g)
1537 CALL auxbas_pw_pool%give_back_pw(wf_r)
1538
1539 END SUBROUTINE print_nto_cubes
1540
1541END MODULE qs_tddfpt2_properties
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:80
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
kahan_sum::accurate_dot_product
Definition kahan_sum.F:52
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::martin2003
integer, save, public martin2003
Definition bibliography.F:36
bse_print
Routines for printing information in context of the BSE calculation.
Definition bse_print.F:13
bse_print::print_exciton_descriptors
subroutine, public print_exciton_descriptors(exc_descr, ref_point_multipole, unit_nr, num_print_exc_descr, print_checkvalue, print_directional_exc_descr, prefix_output, qs_env)
Prints exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
Definition bse_print.F:507
bse_properties
Routines for computing excitonic properties, e.g. exciton diameter, from the BSE.
Definition bse_properties.F:13
bse_properties::get_exciton_descriptors
subroutine, public get_exciton_descriptors(exc_descr, fm_x_ia, fm_multipole_ij_trunc, fm_multipole_ab_trunc, fm_multipole_ai_trunc, i_exc, homo, virtual, fm_y_ia)
...
Definition bse_properties.F:765
bse_util
Auxiliary routines for GW + Bethe-Salpeter for computing electronic excitations.
Definition bse_util.F:13
bse_util::get_multipoles_mo
subroutine, public get_multipoles_mo(fm_multipole_ai_trunc, fm_multipole_ij_trunc, fm_multipole_ab_trunc, qs_env, mo_coeff, rpoint, n_moments, homo_red, virtual_red, context_bse)
...
Definition bse_util.F:1715
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_solve
subroutine, public cp_cfm_solve(matrix_a, general_a, determinant)
Solve the system of linear equations A*b=A_general using LU decomposition. Pay attention that both ma...
Definition cp_cfm_basic_linalg.F:733
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:840
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:202
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:788
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_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:969
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1040
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_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
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_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1002
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
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::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:172
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1730
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_fm_diag.F:1360
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:239
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_vectorsnorm
subroutine, public cp_fm_vectorsnorm(matrix, norm_array)
find the inorm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*A_{ij} )
Definition cp_fm_types.F:1278
cp_fm_types::cp_fm_to_fm_submat_general
subroutine, public cp_fm_to_fm_submat_general(source, destination, nrows, ncols, s_firstrow, s_firstcol, d_firstrow, d_firstcol, global_context)
General copy of a submatrix of fm matrix to a submatrix of another fm matrix. The two matrices can ha...
Definition cp_fm_types.F:2080
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
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::tddfpt_dipole_berry
integer, parameter, public tddfpt_dipole_berry
Definition input_constants.F:711
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:711
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:711
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:593
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_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_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
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
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
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molden_utils
Functions handling the MOLDEN format. Split from mode_selective.
Definition molden_utils.F:12
molden_utils::write_mos_molden
subroutine, public write_mos_molden(mos, qs_kind_set, particle_set, print_section, cell, unoccupied_orbs, unoccupied_evals, qs_env, calc_energies)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:85
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2858
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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::set_mo_set
subroutine, public set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
Set the components of a MO set data structure.
Definition qs_mo_types.F:454
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:399
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:246
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_berry_moment_matrix
subroutine, public build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
...
Definition qs_moments.F:1361
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_operators_ao
Definition qs_operators_ao.F:13
qs_operators_ao::rrc_xyz_ao
subroutine, public rrc_xyz_ao(op, qs_env, rc, order, minimum_image, soft)
Calculation of the components of the dipole operator in the length form by taking the relative positi...
Definition qs_operators_ao.F:1084
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_tddfpt2_properties
Definition qs_tddfpt2_properties.F:8
qs_tddfpt2_properties::tddfpt_dipole_operator
subroutine, public tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
Compute the action of the dipole operator on the ground state wave function.
Definition qs_tddfpt2_properties.F:153
qs_tddfpt2_properties::tddfpt_print_nto_analysis
subroutine, public tddfpt_print_nto_analysis(qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
Print natural transition orbital analysis.
Definition qs_tddfpt2_properties.F:961
qs_tddfpt2_properties::tddfpt_print_excitation_analysis
subroutine, public tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, spinflip, min_amplitude)
Print excitation analysis.
Definition qs_tddfpt2_properties.F:665
qs_tddfpt2_properties::tddfpt_print_exciton_descriptors
subroutine, public tddfpt_print_exciton_descriptors(log_unit, evects, gs_mos, matrix_s, do_directional_exciton_descriptors, qs_env)
Print exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
Definition qs_tddfpt2_properties.F:1225
qs_tddfpt2_properties::tddfpt_print_summary
subroutine, public tddfpt_print_summary(log_unit, evects, evals, gs_mos, ostrength, mult, dipole_op_mos_occ, dipole_form)
Print final TDDFPT excitation energies and oscillator strengths.
Definition qs_tddfpt2_properties.F:538
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::integer_to_string
subroutine, public integer_to_string(inumber, string)
Converts an integer number to a string. The WRITE statement will return an error message,...
Definition string_utilities.F:3239
util
All kind of helpful little routines.
Definition util.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
bse_properties::exciton_descr_type
Definition bse_properties.F:67
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
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_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:633
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:510
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F: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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_comm_type
Definition message_passing.F:155
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
message_passing::mp_request_type
Definition message_passing.F:603
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85