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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 2000-2025 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: tddfpt_dipole_berry,&
61 tddfpt_dipole_length,&
62 tddfpt_dipole_velocity
63 USE input_section_types, ONLY: section_vals_get_subs_vals,&
64 section_vals_type,&
65 section_vals_val_get
66 USE kahan_sum, ONLY: accurate_dot_product
67 USE kinds, ONLY: default_path_length,&
68 dp,&
69 int_8
70 USE mathconstants, ONLY: twopi,&
71 z_one,&
72 z_zero
73 USE message_passing, ONLY: mp_comm_type,&
74 mp_para_env_type,&
75 mp_request_type
76 USE molden_utils, ONLY: write_mos_molden
77 USE moments_utils, ONLY: get_reference_point
78 USE parallel_gemm_api, ONLY: parallel_gemm
79 USE particle_list_types, ONLY: particle_list_type
80 USE particle_types, ONLY: particle_type
81 USE physcon, ONLY: evolt
82 USE pw_env_types, ONLY: pw_env_get,&
83 pw_env_type
84 USE pw_poisson_types, ONLY: pw_poisson_type
85 USE pw_pool_types, ONLY: pw_pool_p_type,&
86 pw_pool_type
87 USE pw_types, ONLY: pw_c1d_gs_type,&
88 pw_r3d_rs_type
89 USE qs_collocate_density, ONLY: calculate_wavefunction
90 USE qs_environment_types, ONLY: get_qs_env,&
91 qs_environment_type
92 USE qs_kind_types, ONLY: qs_kind_type
93 USE qs_ks_types, ONLY: qs_ks_env_type
94 USE qs_mo_types, ONLY: allocate_mo_set,&
95 deallocate_mo_set,&
96 get_mo_set,&
97 init_mo_set,&
98 mo_set_type,&
99 set_mo_set
100 USE qs_moments, ONLY: build_berry_moment_matrix
101 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
102 USE qs_operators_ao, ONLY: rrc_xyz_ao
103 USE qs_overlap, ONLY: build_overlap_matrix
104 USE qs_subsys_types, ONLY: qs_subsys_get,&
105 qs_subsys_type
106 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
107 USE string_utilities, ONLY: integer_to_string
108 USE util, ONLY: sort
109#include "./base/base_uses.f90"
110
111 IMPLICIT NONE
112
113 PRIVATE
114
115 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_properties'
116
117 ! number of first derivative components (3: d/dx, d/dy, d/dz)
118 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
119 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
120
121 PUBLIC :: tddfpt_dipole_operator, tddfpt_print_summary, tddfpt_print_excitation_analysis, &
122 tddfpt_print_nto_analysis, tddfpt_print_exciton_descriptors
123
124! **************************************************************************************************
125
126CONTAINS
127
128! **************************************************************************************************
129!> \brief Compute the action of the dipole operator on the ground state wave function.
130!> \param dipole_op_mos_occ 2-D array [x,y,z ; spin] of matrices where to put the computed quantity
131!> (allocated and initialised on exit)
132!> \param tddfpt_control TDDFPT control parameters
133!> \param gs_mos molecular orbitals optimised for the ground state
134!> \param qs_env Quickstep environment
135!> \par History
136!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
137!> * 06.2018 dipole operator based on the Berry-phase formula [Sergey Chulkov]
138!> * 08.2018 splited of from 'tddfpt_print_summary' and merged with code from 'tddfpt'
139!> [Sergey Chulkov]
140!> \note \parblock
141!> Adapted version of the subroutine find_contributions() which was originally created
142!> by Thomas Chassaing on 02.2005.
143!>
144!> The relation between dipole integrals in velocity and length forms are the following:
145!> \f[<\psi_i|\nabla|\psi_a> = <\psi_i|\vec{r}|\hat{H}\psi_a> - <\hat{H}\psi_i|\vec{r}|\psi_a>
146!> = (\epsilon_a - \epsilon_i) <\psi_i|\vec{r}|\psi_a> .\f],
147!> due to the commutation identity:
148!> \f[\vec{r}\hat{H} - \hat{H}\vec{r} = [\vec{r},\hat{H}] = [\vec{r},-1/2 \nabla^2] = \nabla\f] .
149!> \endparblock
150! **************************************************************************************************
151 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
152 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :), &
153 INTENT(inout) :: dipole_op_mos_occ
154 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
155 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
156 INTENT(in) :: gs_mos
157 TYPE(qs_environment_type), POINTER :: qs_env
158
159 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dipole_operator'
160
161 INTEGER :: handle, i_cos_sin, icol, ideriv, irow, &
162 ispin, jderiv, nao, ncols_local, &
163 ndim_periodic, nrows_local, nspins
164 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
165 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
166 REAL(kind=dp) :: eval_occ
167 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
168 POINTER :: local_data_ediff, local_data_wfm
169 REAL(kind=dp), DIMENSION(3) :: kvec, reference_point
170 TYPE(cell_type), POINTER :: cell
171 TYPE(cp_blacs_env_type), POINTER :: blacs_env
172 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: gamma_00, gamma_inv_00
173 TYPE(cp_fm_struct_type), POINTER :: fm_struct
174 TYPE(cp_fm_type) :: ediff_inv, rrc_mos_occ, wfm_ao_ao, &
175 wfm_mo_virt_mo_occ
176 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt
177 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dberry_mos_occ, gamma_real_imag, opvec
178 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: berry_cossin_xyz, matrix_s, rrc_xyz, scrm
179 TYPE(dft_control_type), POINTER :: dft_control
180 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
181 POINTER :: sab_orb
182 TYPE(pw_env_type), POINTER :: pw_env
183 TYPE(pw_poisson_type), POINTER :: poisson_env
184 TYPE(qs_ks_env_type), POINTER :: ks_env
185
186 CALL timeset(routinen, handle)
187
188 NULLIFY (blacs_env, cell, matrix_s, pw_env)
189 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, matrix_s=matrix_s, pw_env=pw_env)
190
191 nspins = SIZE(gs_mos)
192 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
193 DO ispin = 1, nspins
194 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
195 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
196 END DO
197
198 ! +++ allocate dipole operator matrices (must be deallocated elsewhere)
199 ALLOCATE (dipole_op_mos_occ(nderivs, nspins))
200 DO ispin = 1, nspins
201 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
202
203 DO ideriv = 1, nderivs
204 CALL cp_fm_create(dipole_op_mos_occ(ideriv, ispin), fm_struct)
205 END DO
206 END DO
207
208 ! +++ allocate work matrices
209 ALLOCATE (s_mos_virt(nspins))
210 DO ispin = 1, nspins
211 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct)
212 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
213 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
214 gs_mos(ispin)%mos_virt, &
215 s_mos_virt(ispin), &
216 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
217 END DO
218
219 ! check that the chosen dipole operator is consistent with the periodic boundary conditions used
220 CALL pw_env_get(pw_env, poisson_env=poisson_env)
221 ndim_periodic = count(poisson_env%parameters%periodic == 1)
222
223 ! select default for dipole form
224 IF (tddfpt_control%dipole_form == 0) THEN
225 CALL get_qs_env(qs_env, dft_control=dft_control)
226 IF (dft_control%qs_control%xtb) THEN
227 IF (ndim_periodic == 0) THEN
228 tddfpt_control%dipole_form = tddfpt_dipole_length
229 ELSE
230 tddfpt_control%dipole_form = tddfpt_dipole_berry
231 END IF
232 ELSE
233 tddfpt_control%dipole_form = tddfpt_dipole_velocity
234 END IF
235 END IF
236
237 SELECT CASE (tddfpt_control%dipole_form)
238 CASE (tddfpt_dipole_berry)
239 IF (ndim_periodic /= 3) THEN
240 CALL cp_warn(__location__, &
241 "Fully periodic Poisson solver (PERIODIC xyz) is needed "// &
242 "for oscillator strengths based on the Berry phase formula")
243 END IF
244
245 NULLIFY (berry_cossin_xyz)
246 ! index: 1 = Re[exp(-i * G_t * t)],
247 ! 2 = Im[exp(-i * G_t * t)];
248 ! t = x,y,z
249 CALL dbcsr_allocate_matrix_set(berry_cossin_xyz, 2)
250
251 DO i_cos_sin = 1, 2
252 CALL dbcsr_init_p(berry_cossin_xyz(i_cos_sin)%matrix)
253 CALL dbcsr_copy(berry_cossin_xyz(i_cos_sin)%matrix, matrix_s(1)%matrix)
254 END DO
255
256 ! +++ allocate berry-phase-related work matrices
257 ALLOCATE (gamma_00(nspins), gamma_inv_00(nspins), gamma_real_imag(2, nspins), opvec(2, nspins))
258 ALLOCATE (dberry_mos_occ(nderivs, nspins))
259 DO ispin = 1, nspins
260 NULLIFY (fm_struct)
261 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_occ(ispin), &
262 ncol_global=nmo_occ(ispin), context=blacs_env)
263
264 CALL cp_cfm_create(gamma_00(ispin), fm_struct)
265 CALL cp_cfm_create(gamma_inv_00(ispin), fm_struct)
266
267 DO i_cos_sin = 1, 2
268 CALL cp_fm_create(gamma_real_imag(i_cos_sin, ispin), fm_struct)
269 END DO
270 CALL cp_fm_struct_release(fm_struct)
271
272 ! G_real C_0, G_imag C_0
273 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
274 DO i_cos_sin = 1, 2
275 CALL cp_fm_create(opvec(i_cos_sin, ispin), fm_struct)
276 END DO
277
278 ! dBerry * C_0
279 DO ideriv = 1, nderivs
280 CALL cp_fm_create(dberry_mos_occ(ideriv, ispin), fm_struct)
281 CALL cp_fm_set_all(dberry_mos_occ(ideriv, ispin), 0.0_dp)
282 END DO
283 END DO
284
285 DO ideriv = 1, nderivs
286 kvec(:) = twopi*cell%h_inv(ideriv, :)
287 DO i_cos_sin = 1, 2
288 CALL dbcsr_set(berry_cossin_xyz(i_cos_sin)%matrix, 0.0_dp)
289 END DO
290 CALL build_berry_moment_matrix(qs_env, berry_cossin_xyz(1)%matrix, &
291 berry_cossin_xyz(2)%matrix, kvec)
292
293 DO ispin = 1, nspins
294 ! i_cos_sin = 1: cos (real) component; opvec(1) = gamma_real C_0
295 ! i_cos_sin = 2: sin (imaginary) component; opvec(2) = gamma_imag C_0
296 DO i_cos_sin = 1, 2
297 CALL cp_dbcsr_sm_fm_multiply(berry_cossin_xyz(i_cos_sin)%matrix, &
298 gs_mos(ispin)%mos_occ, &
299 opvec(i_cos_sin, ispin), &
300 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
301 END DO
302
303 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
304 1.0_dp, gs_mos(ispin)%mos_occ, opvec(1, ispin), &
305 0.0_dp, gamma_real_imag(1, ispin))
306
307 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
308 -1.0_dp, gs_mos(ispin)%mos_occ, opvec(2, ispin), &
309 0.0_dp, gamma_real_imag(2, ispin))
310
311 CALL cp_fm_to_cfm(msourcer=gamma_real_imag(1, ispin), &
312 msourcei=gamma_real_imag(2, ispin), &
313 mtarget=gamma_00(ispin))
314
315 ! gamma_inv_00 = Q = [C_0^T (gamma_real - i gamma_imag) C_0] ^ {-1}
316 CALL cp_cfm_set_all(gamma_inv_00(ispin), z_zero, z_one)
317 CALL cp_cfm_solve(gamma_00(ispin), gamma_inv_00(ispin))
318
319 CALL cp_cfm_to_fm(msource=gamma_inv_00(ispin), &
320 mtargetr=gamma_real_imag(1, ispin), &
321 mtargeti=gamma_real_imag(2, ispin))
322
323 ! dBerry_mos_occ is identical to dBerry_psi0 from qs_linres_op % polar_operators()
324 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
325 1.0_dp, opvec(1, ispin), gamma_real_imag(2, ispin), &
326 0.0_dp, dipole_op_mos_occ(1, ispin))
327 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
328 -1.0_dp, opvec(2, ispin), gamma_real_imag(1, ispin), &
329 1.0_dp, dipole_op_mos_occ(1, ispin))
330
331 DO jderiv = 1, nderivs
332 CALL cp_fm_scale_and_add(1.0_dp, dberry_mos_occ(jderiv, ispin), &
333 cell%hmat(jderiv, ideriv), dipole_op_mos_occ(1, ispin))
334 END DO
335 END DO
336 END DO
337
338 ! --- release berry-phase-related work matrices
339 CALL cp_fm_release(opvec)
340 CALL cp_fm_release(gamma_real_imag)
341 DO ispin = nspins, 1, -1
342 CALL cp_cfm_release(gamma_inv_00(ispin))
343 CALL cp_cfm_release(gamma_00(ispin))
344 END DO
345 DEALLOCATE (gamma_00, gamma_inv_00)
346 CALL dbcsr_deallocate_matrix_set(berry_cossin_xyz)
347
348 NULLIFY (fm_struct)
349 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
350 CALL cp_fm_create(wfm_ao_ao, fm_struct)
351 CALL cp_fm_struct_release(fm_struct)
352
353 ! trans_dipole = 2|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00) +
354 ! 2|e|/|G_mu| * Tr Imag(C_0^T * (gamma_real - i gamma_imag) * evects * gamma_inv_00) ,
355 !
356 ! Taking into account the symmetry of the matrices 'gamma_real' and 'gamma_imag' and the fact
357 ! that the response wave-function is a real-valued function, the above expression can be simplified as
358 ! trans_dipole = 4|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00)
359 !
360 ! 1/|G_mu| = |lattice_vector_mu| / (2*pi) .
361 DO ispin = 1, nspins
362 ! wfm_ao_ao = S * mos_virt * mos_virt^T
363 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
364 1.0_dp/twopi, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
365 0.0_dp, wfm_ao_ao)
366
367 DO ideriv = 1, nderivs
368 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
369 1.0_dp, wfm_ao_ao, dberry_mos_occ(ideriv, ispin), &
370 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
371 END DO
372 END DO
373
374 CALL cp_fm_release(wfm_ao_ao)
375 CALL cp_fm_release(dberry_mos_occ)
376
377 CASE (tddfpt_dipole_length)
378 IF (ndim_periodic /= 0) THEN
379 CALL cp_warn(__location__, &
380 "Non-periodic Poisson solver (PERIODIC none) is needed "// &
381 "for oscillator strengths based on the length operator")
382 END IF
383
384 ! compute components of the dipole operator in the length form
385 NULLIFY (rrc_xyz)
386 CALL dbcsr_allocate_matrix_set(rrc_xyz, nderivs)
387
388 DO ideriv = 1, nderivs
389 CALL dbcsr_init_p(rrc_xyz(ideriv)%matrix)
390 CALL dbcsr_copy(rrc_xyz(ideriv)%matrix, matrix_s(1)%matrix)
391 END DO
392
393 CALL get_reference_point(reference_point, qs_env=qs_env, &
394 reference=tddfpt_control%dipole_reference, &
395 ref_point=tddfpt_control%dipole_ref_point)
396
397 CALL rrc_xyz_ao(op=rrc_xyz, qs_env=qs_env, rc=reference_point, order=1, &
398 minimum_image=.false., soft=.false.)
399
400 NULLIFY (fm_struct)
401 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
402 CALL cp_fm_create(wfm_ao_ao, fm_struct)
403 CALL cp_fm_struct_release(fm_struct)
404
405 DO ispin = 1, nspins
406 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
407 CALL cp_fm_create(rrc_mos_occ, fm_struct)
408
409 ! wfm_ao_ao = S * mos_virt * mos_virt^T
410 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
411 1.0_dp, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
412 0.0_dp, wfm_ao_ao)
413
414 DO ideriv = 1, nderivs
415 CALL cp_dbcsr_sm_fm_multiply(rrc_xyz(ideriv)%matrix, &
416 gs_mos(ispin)%mos_occ, &
417 rrc_mos_occ, &
418 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
419
420 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
421 1.0_dp, wfm_ao_ao, rrc_mos_occ, &
422 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
423 END DO
424
425 CALL cp_fm_release(rrc_mos_occ)
426 END DO
427
428 CALL cp_fm_release(wfm_ao_ao)
429 CALL dbcsr_deallocate_matrix_set(rrc_xyz)
430
431 CASE (tddfpt_dipole_velocity)
432 ! generate overlap derivatives
433 CALL get_qs_env(qs_env, ks_env=ks_env, sab_orb=sab_orb)
434 NULLIFY (scrm)
435 CALL build_overlap_matrix(ks_env, matrix_s=scrm, nderivative=1, &
436 basis_type_a="ORB", basis_type_b="ORB", &
437 sab_nl=sab_orb)
438
439 DO ispin = 1, nspins
440 NULLIFY (fm_struct)
441 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(ispin), &
442 ncol_global=nmo_occ(ispin), context=blacs_env)
443 CALL cp_fm_create(ediff_inv, fm_struct)
444 CALL cp_fm_create(wfm_mo_virt_mo_occ, fm_struct)
445 CALL cp_fm_struct_release(fm_struct)
446
447 CALL cp_fm_get_info(ediff_inv, nrow_local=nrows_local, ncol_local=ncols_local, &
448 row_indices=row_indices, col_indices=col_indices, local_data=local_data_ediff)
449 CALL cp_fm_get_info(wfm_mo_virt_mo_occ, local_data=local_data_wfm)
450
451!$OMP PARALLEL DO DEFAULT(NONE), &
452!$OMP PRIVATE(eval_occ, icol, irow), &
453!$OMP SHARED(col_indices, gs_mos, ispin, local_data_ediff, ncols_local, nrows_local, row_indices)
454 DO icol = 1, ncols_local
455 ! E_occ_i ; imo_occ = col_indices(icol)
456 eval_occ = gs_mos(ispin)%evals_occ(col_indices(icol))
457
458 DO irow = 1, nrows_local
459 ! ediff_inv_weights(a, i) = 1.0 / (E_virt_a - E_occ_i)
460 ! imo_virt = row_indices(irow)
461 local_data_ediff(irow, icol) = 1.0_dp/(gs_mos(ispin)%evals_virt(row_indices(irow)) - eval_occ)
462 END DO
463 END DO
464!$OMP END PARALLEL DO
465
466 DO ideriv = 1, nderivs
467 CALL cp_dbcsr_sm_fm_multiply(scrm(ideriv + 1)%matrix, &
468 gs_mos(ispin)%mos_occ, &
469 dipole_op_mos_occ(ideriv, ispin), &
470 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
471
472 CALL parallel_gemm('T', 'N', nmo_virt(ispin), nmo_occ(ispin), nao, &
473 1.0_dp, gs_mos(ispin)%mos_virt, dipole_op_mos_occ(ideriv, ispin), &
474 0.0_dp, wfm_mo_virt_mo_occ)
475
476 ! in-place element-wise (Schur) product;
477 ! avoid allocation of a temporary [nmo_virt x nmo_occ] matrix which is needed
478 ! for cp_fm_schur_product() subroutine call
479
480!$OMP PARALLEL DO DEFAULT(NONE), &
481!$OMP PRIVATE(icol, irow), &
482!$OMP SHARED(ispin, local_data_ediff, local_data_wfm, ncols_local, nrows_local)
483 DO icol = 1, ncols_local
484 DO irow = 1, nrows_local
485 local_data_wfm(irow, icol) = local_data_wfm(irow, icol)*local_data_ediff(irow, icol)
486 END DO
487 END DO
488!$OMP END PARALLEL DO
489
490 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nmo_virt(ispin), &
491 1.0_dp, s_mos_virt(ispin), wfm_mo_virt_mo_occ, &
492 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
493 END DO
494
495 CALL cp_fm_release(wfm_mo_virt_mo_occ)
496 CALL cp_fm_release(ediff_inv)
497 END DO
498 CALL dbcsr_deallocate_matrix_set(scrm)
499
500 CASE DEFAULT
501 cpabort("Unimplemented form of the dipole operator")
502 END SELECT
503
504 ! --- release work matrices
505 CALL cp_fm_release(s_mos_virt)
506
507 CALL timestop(handle)
508 END SUBROUTINE tddfpt_dipole_operator
509
510! **************************************************************************************************
511!> \brief Print final TDDFPT excitation energies and oscillator strengths.
512!> \param log_unit output unit
513!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
514!> SIZE(evects,2) -- number of excited states to print)
515!> \param evals TDDFPT eigenvalues
516!> \param ostrength TDDFPT oscillator strength
517!> \param mult multiplicity
518!> \param dipole_op_mos_occ action of the dipole operator on the ground state wave function
519!> [x,y,z ; spin]
520!> \param dipole_form ...
521!> \par History
522!> * 05.2016 created [Sergey Chulkov]
523!> * 06.2016 transition dipole moments and oscillator strengths [Sergey Chulkov]
524!> * 07.2016 spin-unpolarised electron density [Sergey Chulkov]
525!> * 08.2018 compute 'dipole_op_mos_occ' in a separate subroutine [Sergey Chulkov]
526!> \note \parblock
527!> Adapted version of the subroutine find_contributions() which was originally created
528!> by Thomas Chassaing on 02.2005.
529!>
530!> Transition dipole moment along direction 'd' is computed as following:
531!> \f[ t_d(spin) = Tr[evects^T dipole\_op\_mos\_occ(d, spin)] .\f]
532!> \endparblock
533! **************************************************************************************************
534 SUBROUTINE tddfpt_print_summary(log_unit, evects, evals, ostrength, mult, &
535 dipole_op_mos_occ, dipole_form)
536 INTEGER, INTENT(in) :: log_unit
537 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
538 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
539 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: ostrength
540 INTEGER, INTENT(in) :: mult
541 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: dipole_op_mos_occ
542 INTEGER, INTENT(in) :: dipole_form
543
544 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_summary'
545
546 CHARACTER(len=1) :: lsd_str
547 CHARACTER(len=20) :: mult_str
548 INTEGER :: handle, ideriv, ispin, istate, nspins, &
549 nstates
550 REAL(kind=dp) :: osc_strength
551 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: trans_dipoles
552
553 CALL timeset(routinen, handle)
554
555 nspins = SIZE(evects, 1)
556 nstates = SIZE(evects, 2)
557
558 IF (nspins > 1) THEN
559 lsd_str = 'U'
560 ELSE
561 lsd_str = 'R'
562 END IF
563
564 ! *** summary header ***
565 IF (log_unit > 0) THEN
566 CALL integer_to_string(mult, mult_str)
567 WRITE (log_unit, '(/,1X,A1,A,1X,A)') lsd_str, "-TDDFPT states of multiplicity", trim(mult_str)
568 SELECT CASE (dipole_form)
569 CASE (tddfpt_dipole_berry)
570 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using Berry operator formulation"
571 CASE (tddfpt_dipole_length)
572 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using length formulation"
573 CASE (tddfpt_dipole_velocity)
574 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using velocity formulation"
575 CASE DEFAULT
576 cpabort("Unimplemented form of the dipole operator")
577 END SELECT
578
579 WRITE (log_unit, '(T10,A,T19,A,T37,A,T69,A)') "State", "Excitation", &
580 "Transition dipole (a.u.)", "Oscillator"
581 WRITE (log_unit, '(T10,A,T19,A,T37,A,T49,A,T61,A,T67,A)') "number", "energy (eV)", &
582 "x", "y", "z", "strength (a.u.)"
583 WRITE (log_unit, '(T10,72("-"))')
584 END IF
585
586 ! transition dipole moment
587 ALLOCATE (trans_dipoles(nstates, nderivs, nspins))
588 trans_dipoles(:, :, :) = 0.0_dp
589
590 ! nspins == 1 .AND. mult == 3 : spin-flip transitions are forbidden due to symmetry reasons
591 IF (nspins > 1 .OR. mult == 1) THEN
592 DO ispin = 1, nspins
593 DO ideriv = 1, nderivs
594 CALL cp_fm_trace(evects(ispin, :), dipole_op_mos_occ(ideriv, ispin), &
595 trans_dipoles(:, ideriv, ispin))
596 END DO
597 END DO
598
599 IF (nspins == 1) THEN
600 trans_dipoles(:, :, 1) = sqrt(2.0_dp)*trans_dipoles(:, :, 1)
601 ELSE
602 trans_dipoles(:, :, 1) = sqrt(trans_dipoles(:, :, 1)**2 + trans_dipoles(:, :, 2)**2)
603 END IF
604 END IF
605
606 ! *** summary information ***
607 DO istate = 1, nstates
608 osc_strength = 2.0_dp/3.0_dp*evals(istate)* &
609 accurate_dot_product(trans_dipoles(istate, :, 1), trans_dipoles(istate, :, 1))
610 ostrength(istate) = osc_strength
611 IF (log_unit > 0) THEN
612 WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') &
613 "TDDFPT|", istate, evals(istate)*evolt, trans_dipoles(istate, 1:nderivs, 1), osc_strength
614 END IF
615 END DO
616
617 ! punch a checksum for the regs
618 IF (log_unit > 0) THEN
619 WRITE (log_unit, '(/,T2,A,E14.6)') 'TDDFPT : CheckSum =', sqrt(sum(evals**2))
620 END IF
621
622 DEALLOCATE (trans_dipoles)
623
624 CALL timestop(handle)
625 END SUBROUTINE tddfpt_print_summary
626
627! **************************************************************************************************
628!> \brief Print excitation analysis.
629!> \param log_unit output unit
630!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
631!> SIZE(evects,2) -- number of excited states to print)
632!> \param evals TDDFPT eigenvalues
633!> \param gs_mos molecular orbitals optimised for the ground state
634!> \param matrix_s overlap matrix
635!> \param min_amplitude the smallest excitation amplitude to print
636!> \par History
637!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
638!> * 08.2018 splited of from 'tddfpt_print_summary' [Sergey Chulkov]
639! **************************************************************************************************
640 SUBROUTINE tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, min_amplitude)
641 INTEGER, INTENT(in) :: log_unit
642 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
643 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
644 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
645 INTENT(in) :: gs_mos
646 TYPE(dbcsr_type), POINTER :: matrix_s
647 REAL(kind=dp), INTENT(in) :: min_amplitude
648
649 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_excitation_analysis'
650
651 CHARACTER(len=5) :: spin_label
652 INTEGER :: handle, icol, iproc, irow, ispin, &
653 istate, nao, ncols_local, nrows_local, &
654 nspins, nstates, state_spin
655 INTEGER(kind=int_8) :: iexc, imo_occ, imo_virt, ind, nexcs, &
656 nexcs_local, nexcs_max_local, &
657 nmo_virt_occ, nmo_virt_occ_alpha
658 INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:) :: inds_local, inds_recv, nexcs_recv
659 INTEGER(kind=int_8), DIMENSION(1) :: nexcs_send
660 INTEGER(kind=int_8), DIMENSION(maxspins) :: nmo_occ8, nmo_virt8
661 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
662 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
663 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
664 LOGICAL :: do_exc_analysis
665 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weights_local, weights_neg_abs_recv, &
666 weights_recv
667 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
668 POINTER :: local_data
669 TYPE(cp_blacs_env_type), POINTER :: blacs_env
670 TYPE(cp_fm_struct_type), POINTER :: fm_struct
671 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt, weights_fm
672 TYPE(mp_para_env_type), POINTER :: para_env
673 TYPE(mp_request_type) :: send_handler, send_handler2
674 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_handlers, recv_handlers2
675
676 CALL timeset(routinen, handle)
677
678 nspins = SIZE(evects, 1)
679 nstates = SIZE(evects, 2)
680 do_exc_analysis = min_amplitude < 1.0_dp
681
682 CALL cp_fm_get_info(gs_mos(1)%mos_occ, context=blacs_env, para_env=para_env)
683 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
684
685 DO ispin = 1, nspins
686 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
687 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
688 nmo_occ8(ispin) = SIZE(gs_mos(ispin)%evals_occ, kind=int_8)
689 nmo_virt8(ispin) = SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
690 END DO
691
692 ! *** excitation analysis ***
693 IF (do_exc_analysis) THEN
694 cpassert(log_unit <= 0 .OR. para_env%is_source())
695 nmo_virt_occ_alpha = int(nmo_virt(1), int_8)*int(nmo_occ(1), int_8)
696
697 IF (log_unit > 0) THEN
698 WRITE (log_unit, "(1X,A)") "", &
699 "-------------------------------------------------------------------------------", &
700 "- Excitation analysis -", &
701 "-------------------------------------------------------------------------------"
702 WRITE (log_unit, '(8X,A,T27,A,T49,A,T69,A)') "State", "Occupied", "Virtual", "Excitation"
703 WRITE (log_unit, '(8X,A,T28,A,T49,A,T69,A)') "number", "orbital", "orbital", "amplitude"
704 WRITE (log_unit, '(1X,79("-"))')
705
706 IF (nspins == 1) THEN
707 state_spin = 1
708 spin_label = ' '
709 END IF
710 END IF
711
712 ALLOCATE (s_mos_virt(nspins), weights_fm(nspins))
713 DO ispin = 1, nspins
714 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct)
715 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
716 CALL cp_dbcsr_sm_fm_multiply(matrix_s, &
717 gs_mos(ispin)%mos_virt, &
718 s_mos_virt(ispin), &
719 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
720
721 NULLIFY (fm_struct)
722 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(ispin), ncol_global=nmo_occ(ispin), &
723 context=blacs_env)
724 CALL cp_fm_create(weights_fm(ispin), fm_struct)
725 CALL cp_fm_struct_release(fm_struct)
726 END DO
727
728 nexcs_max_local = 0
729 DO ispin = 1, nspins
730 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local)
731 nexcs_max_local = nexcs_max_local + int(nrows_local, int_8)*int(ncols_local, int_8)
732 END DO
733
734 ALLOCATE (weights_local(nexcs_max_local), inds_local(nexcs_max_local))
735
736 DO istate = 1, nstates
737 nexcs_local = 0
738 nmo_virt_occ = 0
739
740 ! analyse matrix elements locally and transfer only significant
741 ! excitations to the master node for subsequent ordering
742 DO ispin = 1, nspins
743 ! compute excitation amplitudes
744 CALL parallel_gemm('T', 'N', nmo_virt(ispin), nmo_occ(ispin), nao, 1.0_dp, s_mos_virt(ispin), &
745 evects(ispin, istate), 0.0_dp, weights_fm(ispin))
746
747 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local, &
748 row_indices=row_indices, col_indices=col_indices, local_data=local_data)
749
750 ! locate single excitations with significant amplitudes (>= min_amplitude)
751 DO icol = 1, ncols_local
752 DO irow = 1, nrows_local
753 IF (abs(local_data(irow, icol)) >= min_amplitude) THEN
754 ! number of non-negligible excitations
755 nexcs_local = nexcs_local + 1
756 ! excitation amplitude
757 weights_local(nexcs_local) = local_data(irow, icol)
758 ! index of single excitation (ivirt, iocc, ispin) in compressed form
759 inds_local(nexcs_local) = nmo_virt_occ + int(row_indices(irow), int_8) + &
760 int(col_indices(icol) - 1, int_8)*nmo_virt8(ispin)
761 END IF
762 END DO
763 END DO
764
765 nmo_virt_occ = nmo_virt_occ + nmo_virt8(ispin)*nmo_occ8(ispin)
766 END DO
767
768 IF (para_env%is_source()) THEN
769 ! master node
770 ALLOCATE (nexcs_recv(para_env%num_pe), recv_handlers(para_env%num_pe), recv_handlers2(para_env%num_pe))
771
772 ! collect number of non-negligible excitations from other nodes
773 DO iproc = 1, para_env%num_pe
774 IF (iproc - 1 /= para_env%mepos) THEN
775 CALL para_env%irecv(nexcs_recv(iproc:iproc), iproc - 1, recv_handlers(iproc), 0)
776 ELSE
777 nexcs_recv(iproc) = nexcs_local
778 END IF
779 END DO
780
781 DO iproc = 1, para_env%num_pe
782 IF (iproc - 1 /= para_env%mepos) &
783 CALL recv_handlers(iproc)%wait()
784 END DO
785
786 ! compute total number of non-negligible excitations
787 nexcs = 0
788 DO iproc = 1, para_env%num_pe
789 nexcs = nexcs + nexcs_recv(iproc)
790 END DO
791
792 ! receive indices and amplitudes of selected excitations
793 ALLOCATE (weights_recv(nexcs), weights_neg_abs_recv(nexcs))
794 ALLOCATE (inds_recv(nexcs), inds(nexcs))
795
796 nmo_virt_occ = 0
797 DO iproc = 1, para_env%num_pe
798 IF (nexcs_recv(iproc) > 0) THEN
799 IF (iproc - 1 /= para_env%mepos) THEN
800 ! excitation amplitudes
801 CALL para_env%irecv(weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
802 iproc - 1, recv_handlers(iproc), 1)
803 ! compressed indices
804 CALL para_env%irecv(inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
805 iproc - 1, recv_handlers2(iproc), 2)
806 ELSE
807 ! data on master node
808 weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = weights_local(1:nexcs_recv(iproc))
809 inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = inds_local(1:nexcs_recv(iproc))
810 END IF
811
812 nmo_virt_occ = nmo_virt_occ + nexcs_recv(iproc)
813 END IF
814 END DO
815
816 DO iproc = 1, para_env%num_pe
817 IF (iproc - 1 /= para_env%mepos .AND. nexcs_recv(iproc) > 0) THEN
818 CALL recv_handlers(iproc)%wait()
819 CALL recv_handlers2(iproc)%wait()
820 END IF
821 END DO
822
823 DEALLOCATE (nexcs_recv, recv_handlers, recv_handlers2)
824 ELSE
825 ! working node: send the number of selected excited states to the master node
826 nexcs_send(1) = nexcs_local
827 CALL para_env%isend(nexcs_send, para_env%source, send_handler, 0)
828 CALL send_handler%wait()
829
830 IF (nexcs_local > 0) THEN
831 ! send excitation amplitudes
832 CALL para_env%isend(weights_local(1:nexcs_local), para_env%source, send_handler, 1)
833 ! send compressed indices
834 CALL para_env%isend(inds_local(1:nexcs_local), para_env%source, send_handler2, 2)
835
836 CALL send_handler%wait()
837 CALL send_handler2%wait()
838 END IF
839 END IF
840
841 ! sort non-negligible excitations on the master node according to their amplitudes,
842 ! uncompress indices and print summary information
843 IF (para_env%is_source() .AND. log_unit > 0) THEN
844 weights_neg_abs_recv(:) = -abs(weights_recv)
845 CALL sort(weights_neg_abs_recv, int(nexcs), inds)
846
847 WRITE (log_unit, '(T7,I8,F10.5,A)') istate, evals(istate)*evolt, " eV"
848
849 DO iexc = 1, nexcs
850 ind = inds_recv(inds(iexc)) - 1
851 IF (nspins > 1) THEN
852 IF (ind < nmo_virt_occ_alpha) THEN
853 state_spin = 1
854 spin_label = '(alp)'
855 ELSE
856 state_spin = 2
857 ind = ind - nmo_virt_occ_alpha
858 spin_label = '(bet)'
859 END IF
860 END IF
861
862 imo_occ = ind/nmo_virt8(state_spin) + 1
863 imo_virt = mod(ind, nmo_virt8(state_spin)) + 1
864
865 WRITE (log_unit, '(T27,I8,1X,A5,T48,I8,1X,A5,T70,F9.6)') imo_occ, spin_label, &
866 nmo_occ8(state_spin) + imo_virt, spin_label, weights_recv(inds(iexc))
867 END DO
868 END IF
869
870 ! deallocate temporary arrays
871 IF (para_env%is_source()) &
872 DEALLOCATE (weights_recv, weights_neg_abs_recv, inds_recv, inds)
873 END DO
874
875 DEALLOCATE (weights_local, inds_local)
876 IF (log_unit > 0) THEN
877 WRITE (log_unit, "(1X,A)") &
878 "-------------------------------------------------------------------------------"
879 END IF
880 END IF
881
882 CALL cp_fm_release(weights_fm)
883 CALL cp_fm_release(s_mos_virt)
884
885 CALL timestop(handle)
886
887 END SUBROUTINE tddfpt_print_excitation_analysis
888
889! **************************************************************************************************
890!> \brief Print natural transition orbital analysis.
891!> \param qs_env Information on Kinds and Particles
892!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
893!> SIZE(evects,2) -- number of excited states to print)
894!> \param evals TDDFPT eigenvalues
895!> \param ostrength ...
896!> \param gs_mos molecular orbitals optimised for the ground state
897!> \param matrix_s overlap matrix
898!> \param print_section ...
899!> \par History
900!> * 06.2019 created [JGH]
901! **************************************************************************************************
902 SUBROUTINE tddfpt_print_nto_analysis(qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
903 TYPE(qs_environment_type), POINTER :: qs_env
904 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
905 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals, ostrength
906 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
907 INTENT(in) :: gs_mos
908 TYPE(dbcsr_type), POINTER :: matrix_s
909 TYPE(section_vals_type), POINTER :: print_section
910
911 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_nto_analysis'
912 INTEGER, PARAMETER :: ntomax = 10
913
914 CHARACTER(LEN=20), DIMENSION(2) :: nto_name
915 INTEGER :: handle, i, ia, icg, iounit, ispin, &
916 istate, j, nao, nlist, nmax, nmo, &
917 nnto, nspins, nstates
918 INTEGER, DIMENSION(2) :: iv
919 INTEGER, DIMENSION(2, ntomax) :: ia_index
920 INTEGER, DIMENSION(:), POINTER :: slist, stride
921 LOGICAL :: append_cube, cube_file, explicit
922 REAL(kind=dp) :: os_threshold, sume, threshold
923 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigvals
924 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
925 REAL(kind=dp), DIMENSION(ntomax) :: ia_eval
926 TYPE(cp_fm_struct_type), POINTER :: fm_mo_struct, fm_struct
927 TYPE(cp_fm_type) :: sev, smat, tmat, wmat, work, wvec
928 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: teig
929 TYPE(cp_logger_type), POINTER :: logger
930 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: nto_set
931 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
932 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
933 TYPE(section_vals_type), POINTER :: molden_section, nto_section
934
935 CALL timeset(routinen, handle)
936
937 logger => cp_get_default_logger()
938 iounit = cp_logger_get_default_io_unit(logger)
939
940 IF (btest(cp_print_key_should_output(logger%iter_info, print_section, &
941 "NTO_ANALYSIS"), cp_p_file)) THEN
942
943 CALL cite_reference(martin2003)
944
945 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%THRESHOLD", r_val=threshold)
946 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%INTENSITY_THRESHOLD", r_val=os_threshold)
947 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", explicit=explicit)
948
949 IF (explicit) THEN
950 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", i_vals=slist)
951 nlist = SIZE(slist)
952 ELSE
953 nlist = 0
954 END IF
955
956 IF (iounit > 0) THEN
957 WRITE (iounit, "(1X,A)") "", &
958 "-------------------------------------------------------------------------------", &
959 "- Natural Orbital analysis -", &
960 "-------------------------------------------------------------------------------"
961 END IF
962
963 nspins = SIZE(evects, 1)
964 nstates = SIZE(evects, 2)
965 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
966
967 DO istate = 1, nstates
968 IF (os_threshold > ostrength(istate)) THEN
969 IF (iounit > 0) THEN
970 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
971 END IF
972 cycle
973 END IF
974 IF (nlist > 0) THEN
975 IF (.NOT. any(slist == istate)) THEN
976 IF (iounit > 0) THEN
977 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
978 END IF
979 cycle
980 END IF
981 END IF
982 IF (iounit > 0) THEN
983 WRITE (iounit, "(1X,A,I6,T30,F10.5,A)") " STATE NR. ", istate, evals(istate)*evolt, " eV"
984 END IF
985 nmax = 0
986 DO ispin = 1, nspins
987 CALL cp_fm_get_info(evects(ispin, istate), matrix_struct=fm_struct, ncol_global=nmo)
988 nmax = max(nmax, nmo)
989 END DO
990 ALLOCATE (eigenvalues(nmax, nspins))
991 eigenvalues = 0.0_dp
992 ! SET 1: Hole states
993 ! SET 2: Particle states
994 nto_name(1) = 'Hole_states'
995 nto_name(2) = 'Particle_states'
996 ALLOCATE (nto_set(2))
997 DO i = 1, 2
998 CALL allocate_mo_set(nto_set(i), nao, ntomax, 0, 0.0_dp, 1.0_dp, 0.0_dp)
999 CALL cp_fm_get_info(evects(1, istate), matrix_struct=fm_struct)
1000 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1001 ncol_global=ntomax)
1002 CALL cp_fm_create(tmat, fm_mo_struct)
1003 CALL init_mo_set(nto_set(i), fm_ref=tmat, name=nto_name(i))
1004 CALL cp_fm_release(tmat)
1005 CALL cp_fm_struct_release(fm_mo_struct)
1006 END DO
1007 !
1008 ALLOCATE (teig(nspins))
1009 ! hole states
1010 ! Diagonalize X(T)*S*X
1011 DO ispin = 1, nspins
1012 associate(ev => evects(ispin, istate))
1013 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, ncol_global=nmo)
1014 CALL cp_fm_create(sev, fm_struct)
1015 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1016 nrow_global=nmo, ncol_global=nmo)
1017 CALL cp_fm_create(tmat, fm_mo_struct)
1018 CALL cp_fm_create(teig(ispin), fm_mo_struct)
1019 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1020 CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, ev, sev, 0.0_dp, tmat)
1021 END associate
1022
1023 CALL choose_eigv_solver(tmat, teig(ispin), eigenvalues(1:nmo, ispin))
1024
1025 CALL cp_fm_struct_release(fm_mo_struct)
1026 CALL cp_fm_release(tmat)
1027 CALL cp_fm_release(sev)
1028 END DO
1029 ! find major determinants i->a
1030 ia_index = 0
1031 sume = 0.0_dp
1032 nnto = 0
1033 DO i = 1, ntomax
1034 iv = maxloc(eigenvalues)
1035 ia_eval(i) = eigenvalues(iv(1), iv(2))
1036 ia_index(1:2, i) = iv(1:2)
1037 sume = sume + ia_eval(i)
1038 eigenvalues(iv(1), iv(2)) = 0.0_dp
1039 nnto = nnto + 1
1040 IF (sume > threshold) EXIT
1041 END DO
1042 ! store hole states
1043 CALL set_mo_set(nto_set(1), nmo=nnto)
1044 DO i = 1, nnto
1045 ia = ia_index(1, i)
1046 ispin = ia_index(2, i)
1047 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, ncol_global=nmo)
1048 CALL cp_fm_get_info(teig(ispin), matrix_struct=fm_struct)
1049 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1050 nrow_global=nmo, ncol_global=1)
1051 CALL cp_fm_create(tmat, fm_mo_struct)
1052 CALL cp_fm_struct_release(fm_mo_struct)
1053 CALL cp_fm_get_info(gs_mos(1)%mos_occ, matrix_struct=fm_struct)
1054 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1055 ncol_global=1)
1056 CALL cp_fm_create(wvec, fm_mo_struct)
1057 CALL cp_fm_struct_release(fm_mo_struct)
1058 CALL cp_fm_to_fm(teig(ispin), tmat, 1, ia, 1)
1059 CALL parallel_gemm('N', 'N', nao, 1, nmo, 1.0_dp, gs_mos(ispin)%mos_occ, &
1060 tmat, 0.0_dp, wvec)
1061 CALL cp_fm_to_fm(wvec, nto_set(1)%mo_coeff, 1, 1, i)
1062 CALL cp_fm_release(wvec)
1063 CALL cp_fm_release(tmat)
1064 END DO
1065 ! particle states
1066 ! Solve generalized eigenvalue equation: (S*X)*(S*X)(T)*v = lambda*S*v
1067 CALL set_mo_set(nto_set(2), nmo=nnto)
1068 DO ispin = 1, nspins
1069 associate(ev => evects(ispin, istate))
1070 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1071 ALLOCATE (eigvals(nao))
1072 eigvals = 0.0_dp
1073 CALL cp_fm_create(sev, fm_struct)
1074 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1075 END associate
1076 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1077 nrow_global=nao, ncol_global=nao)
1078 CALL cp_fm_create(tmat, fm_mo_struct)
1079 CALL cp_fm_create(smat, fm_mo_struct)
1080 CALL cp_fm_create(wmat, fm_mo_struct)
1081 CALL cp_fm_create(work, fm_mo_struct)
1082 CALL cp_fm_struct_release(fm_mo_struct)
1083 CALL copy_dbcsr_to_fm(matrix_s, smat)
1084 CALL parallel_gemm('N', 'T', nao, nao, nmo, 1.0_dp, sev, sev, 0.0_dp, tmat)
1085 CALL cp_fm_geeig(tmat, smat, wmat, eigvals, work)
1086 DO i = 1, nnto
1087 IF (ispin == ia_index(2, i)) THEN
1088 icg = 0
1089 DO j = 1, nao
1090 IF (abs(eigvals(j) - ia_eval(i)) < 1.e-6_dp) THEN
1091 icg = j
1092 EXIT
1093 END IF
1094 END DO
1095 IF (icg == 0) THEN
1096 CALL cp_warn(__location__, &
1097 "Could not locate particle state associated with hole state.")
1098 ELSE
1099 CALL cp_fm_to_fm(wmat, nto_set(2)%mo_coeff, 1, icg, i)
1100 END IF
1101 END IF
1102 END DO
1103 DEALLOCATE (eigvals)
1104 CALL cp_fm_release(sev)
1105 CALL cp_fm_release(tmat)
1106 CALL cp_fm_release(smat)
1107 CALL cp_fm_release(wmat)
1108 CALL cp_fm_release(work)
1109 END DO
1110 ! print
1111 IF (iounit > 0) THEN
1112 sume = 0.0_dp
1113 DO i = 1, nnto
1114 sume = sume + ia_eval(i)
1115 WRITE (iounit, "(T6,A,i2,T30,A,i1,T42,A,F8.5,T63,A,F8.5)") &
1116 "Particle-Hole state:", i, " Spin:", ia_index(2, i), &
1117 "Eigenvalue:", ia_eval(i), " Sum Eigv:", sume
1118 END DO
1119 END IF
1120 ! Cube and Molden files
1121 nto_section => section_vals_get_subs_vals(print_section, "NTO_ANALYSIS")
1122 CALL section_vals_val_get(nto_section, "CUBE_FILES", l_val=cube_file)
1123 CALL section_vals_val_get(nto_section, "STRIDE", i_vals=stride)
1124 CALL section_vals_val_get(nto_section, "APPEND", l_val=append_cube)
1125 IF (cube_file) THEN
1126 CALL print_nto_cubes(qs_env, nto_set, istate, stride, append_cube, nto_section)
1127 END IF
1128 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, particle_set=particle_set)
1129 molden_section => section_vals_get_subs_vals(print_section, "MOS_MOLDEN")
1130 CALL write_mos_molden(nto_set, qs_kind_set, particle_set, molden_section)
1131 !
1132 DEALLOCATE (eigenvalues)
1133 CALL cp_fm_release(teig)
1134 !
1135 DO i = 1, 2
1136 CALL deallocate_mo_set(nto_set(i))
1137 END DO
1138 DEALLOCATE (nto_set)
1139 END DO
1140
1141 IF (iounit > 0) THEN
1142 WRITE (iounit, "(1X,A)") &
1143 "-------------------------------------------------------------------------------"
1144 END IF
1145
1146 END IF
1147
1148 CALL timestop(handle)
1149
1150 END SUBROUTINE tddfpt_print_nto_analysis
1151
1152! **************************************************************************************************
1153!> \brief Print exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)
1154!> \param log_unit output unit
1155!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
1156!> SIZE(evects,2) -- number of excited states to print)
1157!> \param gs_mos molecular orbitals optimised for the ground state
1158!> \param matrix_s overlap matrix
1159!> \param do_directional_exciton_descriptors flag for computing descriptors for each (cartesian) direction
1160!> \param qs_env Information on particles/geometry
1161!> \par History
1162!> * 12.2024 created as 'tddfpt_print_exciton_descriptors' [Maximilian Graml]
1163! **************************************************************************************************
1164 SUBROUTINE tddfpt_print_exciton_descriptors(log_unit, evects, gs_mos, matrix_s, &
1165 do_directional_exciton_descriptors, qs_env)
1166 INTEGER, INTENT(in) :: log_unit
1167 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
1168 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1169 INTENT(in) :: gs_mos
1170 TYPE(dbcsr_type), POINTER :: matrix_s
1171 LOGICAL, INTENT(IN) :: do_directional_exciton_descriptors
1172 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1173
1174 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_exciton_descriptors'
1175
1176 CHARACTER(LEN=4) :: prefix_output
1177 INTEGER :: handle, ispin, istate, n_moments_quad, &
1178 nao, nspins, nstates
1179 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
1180 LOGICAL :: print_checkvalue
1181 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ref_point_multipole
1182 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1183 TYPE(cp_fm_struct_type), POINTER :: fm_struct_mo_coeff, &
1184 fm_struct_s_mos_virt, fm_struct_x_ia_n
1185 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: eigvec_x_ia_n, fm_multipole_ab, &
1186 fm_multipole_ai, fm_multipole_ij, &
1187 s_mos_virt
1188 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_coeff
1189 TYPE(exciton_descr_type), ALLOCATABLE, &
1190 DIMENSION(:) :: exc_descr
1191
1192 CALL timeset(routinen, handle)
1193
1194 nspins = SIZE(evects, 1)
1195 nstates = SIZE(evects, 2)
1196
1197 cpassert(nspins == 1) ! Other spins are not yet implemented for exciton descriptors
1198
1199 CALL cp_fm_get_info(gs_mos(1)%mos_occ, context=blacs_env)
1200 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
1201
1202 DO ispin = 1, nspins
1203 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
1204 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
1205 END DO
1206
1207 ! Prepare fm with all MO coefficents, i.e. nao x nao
1208 ALLOCATE (mo_coeff(nspins))
1209 CALL cp_fm_struct_create(fm_struct_mo_coeff, nrow_global=nao, ncol_global=nao, &
1210 context=blacs_env)
1211 DO ispin = 1, nspins
1212 CALL cp_fm_create(mo_coeff(ispin), fm_struct_mo_coeff)
1213 CALL cp_fm_to_fm_submat_general(gs_mos(ispin)%mos_occ, &
1214 mo_coeff(ispin), &
1215 nao, &
1216 nmo_occ(ispin), &
1217 1, &
1218 1, &
1219 1, &
1220 1, &
1221 blacs_env)
1222 CALL cp_fm_to_fm_submat_general(gs_mos(ispin)%mos_virt, &
1223 mo_coeff(ispin), &
1224 nao, &
1225 nmo_virt(ispin), &
1226 1, &
1227 1, &
1228 1, &
1229 nmo_occ(ispin) + 1, &
1230 blacs_env)
1231 END DO
1232 CALL cp_fm_struct_release(fm_struct_mo_coeff)
1233
1234 ! Compute multipole moments
1235 ! fm_multipole_XY have structure inherited by libint, i.e. x, y, z, xx, xy, xz, yy, yz, zz
1236 n_moments_quad = 9
1237 ALLOCATE (ref_point_multipole(3))
1238 ALLOCATE (fm_multipole_ij(n_moments_quad))
1239 ALLOCATE (fm_multipole_ab(n_moments_quad))
1240 ALLOCATE (fm_multipole_ai(n_moments_quad))
1241
1242 CALL get_multipoles_mo(fm_multipole_ai, fm_multipole_ij, fm_multipole_ab, &
1243 qs_env, mo_coeff, ref_point_multipole, 2, &
1244 nmo_occ(1), nmo_virt(1), blacs_env)
1245
1246 CALL cp_fm_release(mo_coeff)
1247
1248 ! Compute eigenvector X of the Casida equation from trial vectors
1249 ALLOCATE (s_mos_virt(nspins), eigvec_x_ia_n(nspins))
1250 DO ispin = 1, nspins
1251 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct_s_mos_virt)
1252 CALL cp_fm_create(s_mos_virt(ispin), fm_struct_s_mos_virt)
1253 NULLIFY (fm_struct_s_mos_virt)
1254 CALL cp_dbcsr_sm_fm_multiply(matrix_s, &
1255 gs_mos(ispin)%mos_virt, &
1256 s_mos_virt(ispin), &
1257 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
1258
1259 CALL cp_fm_struct_create(fm_struct_x_ia_n, nrow_global=nmo_occ(ispin), ncol_global=nmo_virt(ispin), &
1260 context=blacs_env)
1261 CALL cp_fm_create(eigvec_x_ia_n(ispin), fm_struct_x_ia_n)
1262 CALL cp_fm_struct_release(fm_struct_x_ia_n)
1263 END DO
1264 ALLOCATE (exc_descr(nstates))
1265 DO istate = 1, nstates
1266 DO ispin = 1, nspins
1267 CALL cp_fm_set_all(eigvec_x_ia_n(ispin), 0.0_dp)
1268 ! compute eigenvectors X of the TDA equation
1269 ! Reshuffle multiplication from
1270 ! X_ai = S_µa ^T * C_µi
1271 ! to
1272 ! X_ia = C_µi ^T * S_µa
1273 ! for compatibility with the structure needed for get_exciton_descriptors of bse_properties.F
1274 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_virt(ispin), nao, 1.0_dp, &
1275 evects(ispin, istate), s_mos_virt(ispin), 0.0_dp, eigvec_x_ia_n(ispin))
1276
1277 CALL get_exciton_descriptors(exc_descr, eigvec_x_ia_n(ispin), &
1278 fm_multipole_ij, fm_multipole_ab, &
1279 fm_multipole_ai, &
1280 istate, nmo_occ(ispin), nmo_virt(ispin))
1281
1282 END DO
1283 END DO
1284 CALL cp_fm_release(eigvec_x_ia_n)
1285 CALL cp_fm_release(s_mos_virt)
1286 CALL cp_fm_release(fm_multipole_ai)
1287 CALL cp_fm_release(fm_multipole_ij)
1288 CALL cp_fm_release(fm_multipole_ab)
1289
1290 ! Actual printing
1291 print_checkvalue = .true.
1292 prefix_output = ' '
1293 CALL print_exciton_descriptors(exc_descr, ref_point_multipole, log_unit, &
1294 nstates, print_checkvalue, do_directional_exciton_descriptors, &
1295 prefix_output, qs_env)
1296
1297 DEALLOCATE (ref_point_multipole)
1298 DEALLOCATE (exc_descr)
1299
1300 CALL timestop(handle)
1301
1302 END SUBROUTINE tddfpt_print_exciton_descriptors
1303
1304! **************************************************************************************************
1305!> \brief ...
1306!> \param vin ...
1307!> \param vout ...
1308!> \param mos_occ ...
1309!> \param matrix_s ...
1310! **************************************************************************************************
1311 SUBROUTINE project_vector(vin, vout, mos_occ, matrix_s)
1312 TYPE(dbcsr_type) :: vin, vout
1313 TYPE(cp_fm_type), INTENT(IN) :: mos_occ
1314 TYPE(dbcsr_type), POINTER :: matrix_s
1315
1316 CHARACTER(LEN=*), PARAMETER :: routinen = 'project_vector'
1317
1318 INTEGER :: handle, nao, nmo
1319 REAL(kind=dp) :: norm(1)
1320 TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_vec_struct
1321 TYPE(cp_fm_type) :: csvec, svec, vec
1322
1323 CALL timeset(routinen, handle)
1324
1325 CALL cp_fm_get_info(mos_occ, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1326 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1327 nrow_global=nao, ncol_global=1)
1328 CALL cp_fm_create(vec, fm_vec_struct)
1329 CALL cp_fm_create(svec, fm_vec_struct)
1330 CALL cp_fm_struct_release(fm_vec_struct)
1331 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1332 nrow_global=nmo, ncol_global=1)
1333 CALL cp_fm_create(csvec, fm_vec_struct)
1334 CALL cp_fm_struct_release(fm_vec_struct)
1335
1336 CALL copy_dbcsr_to_fm(vin, vec)
1337 CALL cp_dbcsr_sm_fm_multiply(matrix_s, vec, svec, ncol=1, alpha=1.0_dp, beta=0.0_dp)
1338 CALL parallel_gemm('T', 'N', nmo, 1, nao, 1.0_dp, mos_occ, svec, 0.0_dp, csvec)
1339 CALL parallel_gemm('N', 'N', nao, 1, nmo, -1.0_dp, mos_occ, csvec, 1.0_dp, vec)
1340 CALL cp_fm_vectorsnorm(vec, norm)
1341 cpassert(norm(1) > 1.e-14_dp)
1342 norm(1) = sqrt(1._dp/norm(1))
1343 CALL cp_fm_scale(norm(1), vec)
1344 CALL copy_fm_to_dbcsr(vec, vout, keep_sparsity=.false.)
1345
1346 CALL cp_fm_release(csvec)
1347 CALL cp_fm_release(svec)
1348 CALL cp_fm_release(vec)
1349
1350 CALL timestop(handle)
1351
1352 END SUBROUTINE project_vector
1353
1354! **************************************************************************************************
1355!> \brief ...
1356!> \param va ...
1357!> \param vb ...
1358!> \param res ...
1359! **************************************************************************************************
1360 SUBROUTINE vec_product(va, vb, res)
1361 TYPE(dbcsr_type) :: va, vb
1362 REAL(kind=dp), INTENT(OUT) :: res
1363
1364 CHARACTER(LEN=*), PARAMETER :: routinen = 'vec_product'
1365
1366 INTEGER :: handle, icol, irow
1367 LOGICAL :: found
1368 REAL(kind=dp), DIMENSION(:, :), POINTER :: vba, vbb
1369 TYPE(dbcsr_iterator_type) :: iter
1370 TYPE(mp_comm_type) :: group
1371
1372 CALL timeset(routinen, handle)
1373
1374 res = 0.0_dp
1375
1376 CALL dbcsr_get_info(va, group=group)
1377 CALL dbcsr_iterator_start(iter, va)
1378 DO WHILE (dbcsr_iterator_blocks_left(iter))
1379 CALL dbcsr_iterator_next_block(iter, irow, icol, vba)
1380 CALL dbcsr_get_block_p(vb, row=irow, col=icol, block=vbb, found=found)
1381 res = res + sum(vba*vbb)
1382 cpassert(found)
1383 END DO
1384 CALL dbcsr_iterator_stop(iter)
1385 CALL group%sum(res)
1386
1387 CALL timestop(handle)
1388
1389 END SUBROUTINE vec_product
1390
1391! **************************************************************************************************
1392!> \brief ...
1393!> \param qs_env ...
1394!> \param mos ...
1395!> \param istate ...
1396!> \param stride ...
1397!> \param append_cube ...
1398!> \param print_section ...
1399! **************************************************************************************************
1400 SUBROUTINE print_nto_cubes(qs_env, mos, istate, stride, append_cube, print_section)
1401
1402 TYPE(qs_environment_type), POINTER :: qs_env
1403 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1404 INTEGER, INTENT(IN) :: istate
1405 INTEGER, DIMENSION(:), POINTER :: stride
1406 LOGICAL, INTENT(IN) :: append_cube
1407 TYPE(section_vals_type), POINTER :: print_section
1408
1409 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1410 INTEGER :: i, iset, nmo, unit_nr
1411 LOGICAL :: mpi_io
1412 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1413 TYPE(cell_type), POINTER :: cell
1414 TYPE(cp_fm_type), POINTER :: mo_coeff
1415 TYPE(cp_logger_type), POINTER :: logger
1416 TYPE(dft_control_type), POINTER :: dft_control
1417 TYPE(particle_list_type), POINTER :: particles
1418 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1419 TYPE(pw_c1d_gs_type) :: wf_g
1420 TYPE(pw_env_type), POINTER :: pw_env
1421 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1422 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1423 TYPE(pw_r3d_rs_type) :: wf_r
1424 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1425 TYPE(qs_subsys_type), POINTER :: subsys
1426
1427 logger => cp_get_default_logger()
1428
1429 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, pw_env=pw_env)
1430 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1431 CALL auxbas_pw_pool%create_pw(wf_r)
1432 CALL auxbas_pw_pool%create_pw(wf_g)
1433
1434 CALL get_qs_env(qs_env, subsys=subsys)
1435 CALL qs_subsys_get(subsys, particles=particles)
1436
1437 my_pos_cube = "REWIND"
1438 IF (append_cube) THEN
1439 my_pos_cube = "APPEND"
1440 END IF
1441
1442 CALL get_qs_env(qs_env=qs_env, &
1443 atomic_kind_set=atomic_kind_set, &
1444 qs_kind_set=qs_kind_set, &
1445 cell=cell, &
1446 particle_set=particle_set)
1447
1448 DO iset = 1, 2
1449 CALL get_mo_set(mo_set=mos(iset), mo_coeff=mo_coeff, nmo=nmo)
1450 DO i = 1, nmo
1451 CALL calculate_wavefunction(mo_coeff, i, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1452 cell, dft_control, particle_set, pw_env)
1453 IF (iset == 1) THEN
1454 WRITE (filename, '(a4,I3.3,I2.2,a11)') "NTO_STATE", istate, i, "_Hole_State"
1455 ELSEIF (iset == 2) THEN
1456 WRITE (filename, '(a4,I3.3,I2.2,a15)') "NTO_STATE", istate, i, "_Particle_State"
1457 END IF
1458 mpi_io = .true.
1459 unit_nr = cp_print_key_unit_nr(logger, print_section, '', extension=".cube", &
1460 middle_name=trim(filename), file_position=my_pos_cube, &
1461 log_filename=.false., ignore_should_output=.true., mpi_io=mpi_io)
1462 IF (iset == 1) THEN
1463 WRITE (title, *) "Natural Transition Orbital Hole State", i
1464 ELSEIF (iset == 2) THEN
1465 WRITE (title, *) "Natural Transition Orbital Particle State", i
1466 END IF
1467 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=stride, mpi_io=mpi_io)
1468 CALL cp_print_key_finished_output(unit_nr, logger, print_section, '', &
1469 ignore_should_output=.true., mpi_io=mpi_io)
1470 END DO
1471 END DO
1472
1473 CALL auxbas_pw_pool%give_back_pw(wf_g)
1474 CALL auxbas_pw_pool%give_back_pw(wf_r)
1475
1476 END SUBROUTINE print_nto_cubes
1477
1478END 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:75
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
kahan_sum::accurate_dot_product
Definition kahan_sum.F:52
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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:758
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:732
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
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:813
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:175
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:761
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:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
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:794
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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:167
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:1665
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:1404
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:229
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_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:1200
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:2002
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
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, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
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:700
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:700
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:700
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)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:65
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:2854
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:452
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:245
qs_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:1338
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)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
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_print_excitation_analysis
subroutine, public tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, min_amplitude)
Print excitation analysis.
Definition qs_tddfpt2_properties.F:641
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:152
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:903
qs_tddfpt2_properties::tddfpt_print_summary
subroutine, public tddfpt_print_summary(log_unit, evects, evals, ostrength, mult, dipole_op_mos_occ, dipole_form)
Print final TDDFPT excitation energies and oscillator strengths.
Definition qs_tddfpt2_properties.F:536
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:1166
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:55
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:68
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:469
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
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:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
message_passing::mp_request_type
Definition message_passing.F:623
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:122
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:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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:86