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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 2000-2024 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 cell_types, ONLY: cell_type
13 USE cp_blacs_env, ONLY: cp_blacs_env_type
14 USE cp_cfm_basic_linalg, ONLY: cp_cfm_solve
15 USE cp_cfm_types, ONLY: cp_cfm_create,&
16 cp_cfm_release,&
17 cp_cfm_set_all,&
18 cp_cfm_to_fm,&
19 cp_cfm_type,&
20 cp_fm_to_cfm
21 USE cp_control_types, ONLY: dft_control_type,&
22 tddfpt2_control_type
23 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
24 copy_fm_to_dbcsr,&
25 cp_dbcsr_sm_fm_multiply,&
26 dbcsr_allocate_matrix_set,&
27 dbcsr_deallocate_matrix_set
28 USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
29 cp_fm_scale_and_add,&
30 cp_fm_trace
31 USE cp_fm_diag, ONLY: choose_eigv_solver,&
32 cp_fm_geeig
33 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
34 cp_fm_struct_release,&
35 cp_fm_struct_type
36 USE cp_fm_types, ONLY: cp_fm_create,&
37 cp_fm_get_info,&
38 cp_fm_release,&
39 cp_fm_set_all,&
40 cp_fm_to_fm,&
41 cp_fm_type,&
42 cp_fm_vectorsnorm
43 USE cp_log_handling, ONLY: cp_get_default_logger,&
44 cp_logger_get_default_io_unit,&
45 cp_logger_type
46 USE cp_output_handling, ONLY: cp_p_file,&
47 cp_print_key_finished_output,&
48 cp_print_key_should_output,&
49 cp_print_key_unit_nr
50 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
51 USE dbcsr_api, ONLY: &
52 dbcsr_copy, dbcsr_get_block_p, dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, &
53 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
54 dbcsr_p_type, dbcsr_set, dbcsr_type
55 USE input_constants, ONLY: tddfpt_dipole_berry,&
56 tddfpt_dipole_length,&
57 tddfpt_dipole_velocity
58 USE input_section_types, ONLY: section_vals_get_subs_vals,&
59 section_vals_type,&
60 section_vals_val_get
61 USE kahan_sum, ONLY: accurate_dot_product
62 USE kinds, ONLY: default_path_length,&
63 dp,&
64 int_8
65 USE mathconstants, ONLY: twopi,&
66 z_one,&
67 z_zero
68 USE message_passing, ONLY: mp_comm_type,&
69 mp_para_env_type,&
70 mp_request_type
71 USE molden_utils, ONLY: write_mos_molden
72 USE moments_utils, ONLY: get_reference_point
73 USE parallel_gemm_api, ONLY: parallel_gemm
74 USE particle_list_types, ONLY: particle_list_type
75 USE particle_types, ONLY: particle_type
76 USE physcon, ONLY: evolt
77 USE pw_env_types, ONLY: pw_env_get,&
78 pw_env_type
79 USE pw_poisson_types, ONLY: pw_poisson_type
80 USE pw_pool_types, ONLY: pw_pool_p_type,&
81 pw_pool_type
82 USE pw_types, ONLY: pw_c1d_gs_type,&
83 pw_r3d_rs_type
84 USE qs_collocate_density, ONLY: calculate_wavefunction
85 USE qs_environment_types, ONLY: get_qs_env,&
86 qs_environment_type
87 USE qs_kind_types, ONLY: qs_kind_type
88 USE qs_ks_types, ONLY: qs_ks_env_type
89 USE qs_mo_types, ONLY: allocate_mo_set,&
90 deallocate_mo_set,&
91 get_mo_set,&
92 init_mo_set,&
93 mo_set_type,&
94 set_mo_set
95 USE qs_moments, ONLY: build_berry_moment_matrix
96 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
97 USE qs_operators_ao, ONLY: rrc_xyz_ao
98 USE qs_overlap, ONLY: build_overlap_matrix
99 USE qs_subsys_types, ONLY: qs_subsys_get,&
100 qs_subsys_type
101 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos
102 USE string_utilities, ONLY: integer_to_string
103 USE util, ONLY: sort
104#include "./base/base_uses.f90"
105
106 IMPLICIT NONE
107
108 PRIVATE
109
110 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_properties'
111
112 ! number of first derivative components (3: d/dx, d/dy, d/dz)
113 INTEGER, PARAMETER, PRIVATE :: nderivs = 3
114 INTEGER, PARAMETER, PRIVATE :: maxspins = 2
115
116 PUBLIC :: tddfpt_dipole_operator, tddfpt_print_summary, tddfpt_print_excitation_analysis, &
117 tddfpt_print_nto_analysis
118
119! **************************************************************************************************
120
121CONTAINS
122
123! **************************************************************************************************
124!> \brief Compute the action of the dipole operator on the ground state wave function.
125!> \param dipole_op_mos_occ 2-D array [x,y,z ; spin] of matrices where to put the computed quantity
126!> (allocated and initialised on exit)
127!> \param tddfpt_control TDDFPT control parameters
128!> \param gs_mos molecular orbitals optimised for the ground state
129!> \param qs_env Quickstep environment
130!> \par History
131!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
132!> * 06.2018 dipole operator based on the Berry-phase formula [Sergey Chulkov]
133!> * 08.2018 splited of from 'tddfpt_print_summary' and merged with code from 'tddfpt'
134!> [Sergey Chulkov]
135!> \note \parblock
136!> Adapted version of the subroutine find_contributions() which was originally created
137!> by Thomas Chassaing on 02.2005.
138!>
139!> The relation between dipole integrals in velocity and length forms are the following:
140!> \f[<\psi_i|\nabla|\psi_a> = <\psi_i|\vec{r}|\hat{H}\psi_a> - <\hat{H}\psi_i|\vec{r}|\psi_a>
141!> = (\epsilon_a - \epsilon_i) <\psi_i|\vec{r}|\psi_a> .\f],
142!> due to the commutation identity:
143!> \f[\vec{r}\hat{H} - \hat{H}\vec{r} = [\vec{r},\hat{H}] = [\vec{r},-1/2 \nabla^2] = \nabla\f] .
144!> \endparblock
145! **************************************************************************************************
146 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
147 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :), &
148 INTENT(inout) :: dipole_op_mos_occ
149 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
150 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
151 INTENT(in) :: gs_mos
152 TYPE(qs_environment_type), POINTER :: qs_env
153
154 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dipole_operator'
155
156 INTEGER :: handle, i_cos_sin, icol, ideriv, irow, &
157 ispin, jderiv, nao, ncols_local, &
158 ndim_periodic, nrows_local, nspins
159 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
160 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
161 REAL(kind=dp) :: eval_occ
162 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
163 POINTER :: local_data_ediff, local_data_wfm
164 REAL(kind=dp), DIMENSION(3) :: kvec, reference_point
165 TYPE(cell_type), POINTER :: cell
166 TYPE(cp_blacs_env_type), POINTER :: blacs_env
167 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: gamma_00, gamma_inv_00
168 TYPE(cp_fm_struct_type), POINTER :: fm_struct
169 TYPE(cp_fm_type) :: ediff_inv, rrc_mos_occ, wfm_ao_ao, &
170 wfm_mo_virt_mo_occ
171 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt
172 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: dberry_mos_occ, gamma_real_imag, opvec
173 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: berry_cossin_xyz, matrix_s, rrc_xyz, scrm
174 TYPE(dft_control_type), POINTER :: dft_control
175 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
176 POINTER :: sab_orb
177 TYPE(pw_env_type), POINTER :: pw_env
178 TYPE(pw_poisson_type), POINTER :: poisson_env
179 TYPE(qs_ks_env_type), POINTER :: ks_env
180
181 CALL timeset(routinen, handle)
182
183 NULLIFY (blacs_env, cell, matrix_s, pw_env)
184 CALL get_qs_env(qs_env, blacs_env=blacs_env, cell=cell, matrix_s=matrix_s, pw_env=pw_env)
185
186 nspins = SIZE(gs_mos)
187 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
188 DO ispin = 1, nspins
189 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
190 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
191 END DO
192
193 ! +++ allocate dipole operator matrices (must be deallocated elsewhere)
194 ALLOCATE (dipole_op_mos_occ(nderivs, nspins))
195 DO ispin = 1, nspins
196 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
197
198 DO ideriv = 1, nderivs
199 CALL cp_fm_create(dipole_op_mos_occ(ideriv, ispin), fm_struct)
200 END DO
201 END DO
202
203 ! +++ allocate work matrices
204 ALLOCATE (s_mos_virt(nspins))
205 DO ispin = 1, nspins
206 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct)
207 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
208 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
209 gs_mos(ispin)%mos_virt, &
210 s_mos_virt(ispin), &
211 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
212 END DO
213
214 ! check that the chosen dipole operator is consistent with the periodic boundary conditions used
215 CALL pw_env_get(pw_env, poisson_env=poisson_env)
216 ndim_periodic = count(poisson_env%parameters%periodic == 1)
217
218 ! select default for dipole form
219 IF (tddfpt_control%dipole_form == 0) THEN
220 CALL get_qs_env(qs_env, dft_control=dft_control)
221 IF (dft_control%qs_control%xtb) THEN
222 IF (ndim_periodic == 0) THEN
223 tddfpt_control%dipole_form = tddfpt_dipole_length
224 ELSE
225 tddfpt_control%dipole_form = tddfpt_dipole_berry
226 END IF
227 ELSE
228 tddfpt_control%dipole_form = tddfpt_dipole_velocity
229 END IF
230 END IF
231
232 SELECT CASE (tddfpt_control%dipole_form)
233 CASE (tddfpt_dipole_berry)
234 IF (ndim_periodic /= 3) THEN
235 CALL cp_warn(__location__, &
236 "Fully periodic Poisson solver (PERIODIC xyz) is needed "// &
237 "for oscillator strengths based on the Berry phase formula")
238 END IF
239
240 NULLIFY (berry_cossin_xyz)
241 ! index: 1 = Re[exp(-i * G_t * t)],
242 ! 2 = Im[exp(-i * G_t * t)];
243 ! t = x,y,z
244 CALL dbcsr_allocate_matrix_set(berry_cossin_xyz, 2)
245
246 DO i_cos_sin = 1, 2
247 CALL dbcsr_init_p(berry_cossin_xyz(i_cos_sin)%matrix)
248 CALL dbcsr_copy(berry_cossin_xyz(i_cos_sin)%matrix, matrix_s(1)%matrix)
249 END DO
250
251 ! +++ allocate berry-phase-related work matrices
252 ALLOCATE (gamma_00(nspins), gamma_inv_00(nspins), gamma_real_imag(2, nspins), opvec(2, nspins))
253 ALLOCATE (dberry_mos_occ(nderivs, nspins))
254 DO ispin = 1, nspins
255 NULLIFY (fm_struct)
256 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_occ(ispin), &
257 ncol_global=nmo_occ(ispin), context=blacs_env)
258
259 CALL cp_cfm_create(gamma_00(ispin), fm_struct)
260 CALL cp_cfm_create(gamma_inv_00(ispin), fm_struct)
261
262 DO i_cos_sin = 1, 2
263 CALL cp_fm_create(gamma_real_imag(i_cos_sin, ispin), fm_struct)
264 END DO
265 CALL cp_fm_struct_release(fm_struct)
266
267 ! G_real C_0, G_imag C_0
268 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
269 DO i_cos_sin = 1, 2
270 CALL cp_fm_create(opvec(i_cos_sin, ispin), fm_struct)
271 END DO
272
273 ! dBerry * C_0
274 DO ideriv = 1, nderivs
275 CALL cp_fm_create(dberry_mos_occ(ideriv, ispin), fm_struct)
276 CALL cp_fm_set_all(dberry_mos_occ(ideriv, ispin), 0.0_dp)
277 END DO
278 END DO
279
280 DO ideriv = 1, nderivs
281 kvec(:) = twopi*cell%h_inv(ideriv, :)
282 DO i_cos_sin = 1, 2
283 CALL dbcsr_set(berry_cossin_xyz(i_cos_sin)%matrix, 0.0_dp)
284 END DO
285 CALL build_berry_moment_matrix(qs_env, berry_cossin_xyz(1)%matrix, &
286 berry_cossin_xyz(2)%matrix, kvec)
287
288 DO ispin = 1, nspins
289 ! i_cos_sin = 1: cos (real) component; opvec(1) = gamma_real C_0
290 ! i_cos_sin = 2: sin (imaginary) component; opvec(2) = gamma_imag C_0
291 DO i_cos_sin = 1, 2
292 CALL cp_dbcsr_sm_fm_multiply(berry_cossin_xyz(i_cos_sin)%matrix, &
293 gs_mos(ispin)%mos_occ, &
294 opvec(i_cos_sin, ispin), &
295 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
296 END DO
297
298 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
299 1.0_dp, gs_mos(ispin)%mos_occ, opvec(1, ispin), &
300 0.0_dp, gamma_real_imag(1, ispin))
301
302 CALL parallel_gemm('T', 'N', nmo_occ(ispin), nmo_occ(ispin), nao, &
303 -1.0_dp, gs_mos(ispin)%mos_occ, opvec(2, ispin), &
304 0.0_dp, gamma_real_imag(2, ispin))
305
306 CALL cp_fm_to_cfm(msourcer=gamma_real_imag(1, ispin), &
307 msourcei=gamma_real_imag(2, ispin), &
308 mtarget=gamma_00(ispin))
309
310 ! gamma_inv_00 = Q = [C_0^T (gamma_real - i gamma_imag) C_0] ^ {-1}
311 CALL cp_cfm_set_all(gamma_inv_00(ispin), z_zero, z_one)
312 CALL cp_cfm_solve(gamma_00(ispin), gamma_inv_00(ispin))
313
314 CALL cp_cfm_to_fm(msource=gamma_inv_00(ispin), &
315 mtargetr=gamma_real_imag(1, ispin), &
316 mtargeti=gamma_real_imag(2, ispin))
317
318 ! dBerry_mos_occ is identical to dBerry_psi0 from qs_linres_op % polar_operators()
319 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
320 1.0_dp, opvec(1, ispin), gamma_real_imag(2, ispin), &
321 0.0_dp, dipole_op_mos_occ(1, ispin))
322 CALL parallel_gemm("N", "N", nao, nmo_occ(ispin), nmo_occ(ispin), &
323 -1.0_dp, opvec(2, ispin), gamma_real_imag(1, ispin), &
324 1.0_dp, dipole_op_mos_occ(1, ispin))
325
326 DO jderiv = 1, nderivs
327 CALL cp_fm_scale_and_add(1.0_dp, dberry_mos_occ(jderiv, ispin), &
328 cell%hmat(jderiv, ideriv), dipole_op_mos_occ(1, ispin))
329 END DO
330 END DO
331 END DO
332
333 ! --- release berry-phase-related work matrices
334 CALL cp_fm_release(opvec)
335 CALL cp_fm_release(gamma_real_imag)
336 DO ispin = nspins, 1, -1
337 CALL cp_cfm_release(gamma_inv_00(ispin))
338 CALL cp_cfm_release(gamma_00(ispin))
339 END DO
340 DEALLOCATE (gamma_00, gamma_inv_00)
341 CALL dbcsr_deallocate_matrix_set(berry_cossin_xyz)
342
343 NULLIFY (fm_struct)
344 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
345 CALL cp_fm_create(wfm_ao_ao, fm_struct)
346 CALL cp_fm_struct_release(fm_struct)
347
348 ! trans_dipole = 2|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00) +
349 ! 2|e|/|G_mu| * Tr Imag(C_0^T * (gamma_real - i gamma_imag) * evects * gamma_inv_00) ,
350 !
351 ! Taking into account the symmetry of the matrices 'gamma_real' and 'gamma_imag' and the fact
352 ! that the response wave-function is a real-valued function, the above expression can be simplified as
353 ! trans_dipole = 4|e|/|G_mu| * Tr Imag(evects^T * (gamma_real - i gamma_imag) * C_0 * gamma_inv_00)
354 !
355 ! 1/|G_mu| = |lattice_vector_mu| / (2*pi) .
356 DO ispin = 1, nspins
357 ! wfm_ao_ao = S * mos_virt * mos_virt^T
358 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
359 1.0_dp/twopi, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
360 0.0_dp, wfm_ao_ao)
361
362 DO ideriv = 1, nderivs
363 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
364 1.0_dp, wfm_ao_ao, dberry_mos_occ(ideriv, ispin), &
365 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
366 END DO
367 END DO
368
369 CALL cp_fm_release(wfm_ao_ao)
370 CALL cp_fm_release(dberry_mos_occ)
371
372 CASE (tddfpt_dipole_length)
373 IF (ndim_periodic /= 0) THEN
374 CALL cp_warn(__location__, &
375 "Non-periodic Poisson solver (PERIODIC none) is needed "// &
376 "for oscillator strengths based on the length operator")
377 END IF
378
379 ! compute components of the dipole operator in the length form
380 NULLIFY (rrc_xyz)
381 CALL dbcsr_allocate_matrix_set(rrc_xyz, nderivs)
382
383 DO ideriv = 1, nderivs
384 CALL dbcsr_init_p(rrc_xyz(ideriv)%matrix)
385 CALL dbcsr_copy(rrc_xyz(ideriv)%matrix, matrix_s(1)%matrix)
386 END DO
387
388 CALL get_reference_point(reference_point, qs_env=qs_env, &
389 reference=tddfpt_control%dipole_reference, &
390 ref_point=tddfpt_control%dipole_ref_point)
391
392 CALL rrc_xyz_ao(op=rrc_xyz, qs_env=qs_env, rc=reference_point, order=1, &
393 minimum_image=.false., soft=.false.)
394
395 NULLIFY (fm_struct)
396 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=blacs_env)
397 CALL cp_fm_create(wfm_ao_ao, fm_struct)
398 CALL cp_fm_struct_release(fm_struct)
399
400 DO ispin = 1, nspins
401 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct)
402 CALL cp_fm_create(rrc_mos_occ, fm_struct)
403
404 ! wfm_ao_ao = S * mos_virt * mos_virt^T
405 CALL parallel_gemm('N', 'T', nao, nao, nmo_virt(ispin), &
406 1.0_dp, s_mos_virt(ispin), gs_mos(ispin)%mos_virt, &
407 0.0_dp, wfm_ao_ao)
408
409 DO ideriv = 1, nderivs
410 CALL cp_dbcsr_sm_fm_multiply(rrc_xyz(ideriv)%matrix, &
411 gs_mos(ispin)%mos_occ, &
412 rrc_mos_occ, &
413 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
414
415 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nao, &
416 1.0_dp, wfm_ao_ao, rrc_mos_occ, &
417 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
418 END DO
419
420 CALL cp_fm_release(rrc_mos_occ)
421 END DO
422
423 CALL cp_fm_release(wfm_ao_ao)
424 CALL dbcsr_deallocate_matrix_set(rrc_xyz)
425
426 CASE (tddfpt_dipole_velocity)
427 ! generate overlap derivatives
428 CALL get_qs_env(qs_env, ks_env=ks_env, sab_orb=sab_orb)
429 NULLIFY (scrm)
430 CALL build_overlap_matrix(ks_env, matrix_s=scrm, nderivative=1, &
431 basis_type_a="ORB", basis_type_b="ORB", &
432 sab_nl=sab_orb)
433
434 DO ispin = 1, nspins
435 NULLIFY (fm_struct)
436 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(ispin), &
437 ncol_global=nmo_occ(ispin), context=blacs_env)
438 CALL cp_fm_create(ediff_inv, fm_struct)
439 CALL cp_fm_create(wfm_mo_virt_mo_occ, fm_struct)
440 CALL cp_fm_struct_release(fm_struct)
441
442 CALL cp_fm_get_info(ediff_inv, nrow_local=nrows_local, ncol_local=ncols_local, &
443 row_indices=row_indices, col_indices=col_indices, local_data=local_data_ediff)
444 CALL cp_fm_get_info(wfm_mo_virt_mo_occ, local_data=local_data_wfm)
445
446!$OMP PARALLEL DO DEFAULT(NONE), &
447!$OMP PRIVATE(eval_occ, icol, irow), &
448!$OMP SHARED(col_indices, gs_mos, ispin, local_data_ediff, ncols_local, nrows_local, row_indices)
449 DO icol = 1, ncols_local
450 ! E_occ_i ; imo_occ = col_indices(icol)
451 eval_occ = gs_mos(ispin)%evals_occ(col_indices(icol))
452
453 DO irow = 1, nrows_local
454 ! ediff_inv_weights(a, i) = 1.0 / (E_virt_a - E_occ_i)
455 ! imo_virt = row_indices(irow)
456 local_data_ediff(irow, icol) = 1.0_dp/(gs_mos(ispin)%evals_virt(row_indices(irow)) - eval_occ)
457 END DO
458 END DO
459!$OMP END PARALLEL DO
460
461 DO ideriv = 1, nderivs
462 CALL cp_dbcsr_sm_fm_multiply(scrm(ideriv + 1)%matrix, &
463 gs_mos(ispin)%mos_occ, &
464 dipole_op_mos_occ(ideriv, ispin), &
465 ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
466
467 CALL parallel_gemm('T', 'N', nmo_virt(ispin), nmo_occ(ispin), nao, &
468 1.0_dp, gs_mos(ispin)%mos_virt, dipole_op_mos_occ(ideriv, ispin), &
469 0.0_dp, wfm_mo_virt_mo_occ)
470
471 ! in-place element-wise (Schur) product;
472 ! avoid allocation of a temporary [nmo_virt x nmo_occ] matrix which is needed
473 ! for cp_fm_schur_product() subroutine call
474
475!$OMP PARALLEL DO DEFAULT(NONE), &
476!$OMP PRIVATE(icol, irow), &
477!$OMP SHARED(ispin, local_data_ediff, local_data_wfm, ncols_local, nrows_local)
478 DO icol = 1, ncols_local
479 DO irow = 1, nrows_local
480 local_data_wfm(irow, icol) = local_data_wfm(irow, icol)*local_data_ediff(irow, icol)
481 END DO
482 END DO
483!$OMP END PARALLEL DO
484
485 CALL parallel_gemm('N', 'N', nao, nmo_occ(ispin), nmo_virt(ispin), &
486 1.0_dp, s_mos_virt(ispin), wfm_mo_virt_mo_occ, &
487 0.0_dp, dipole_op_mos_occ(ideriv, ispin))
488 END DO
489
490 CALL cp_fm_release(wfm_mo_virt_mo_occ)
491 CALL cp_fm_release(ediff_inv)
492 END DO
493 CALL dbcsr_deallocate_matrix_set(scrm)
494
495 CASE DEFAULT
496 cpabort("Unimplemented form of the dipole operator")
497 END SELECT
498
499 ! --- release work matrices
500 CALL cp_fm_release(s_mos_virt)
501
502 CALL timestop(handle)
503 END SUBROUTINE tddfpt_dipole_operator
504
505! **************************************************************************************************
506!> \brief Print final TDDFPT excitation energies and oscillator strengths.
507!> \param log_unit output unit
508!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
509!> SIZE(evects,2) -- number of excited states to print)
510!> \param evals TDDFPT eigenvalues
511!> \param ostrength TDDFPT oscillator strength
512!> \param mult multiplicity
513!> \param dipole_op_mos_occ action of the dipole operator on the ground state wave function
514!> [x,y,z ; spin]
515!> \param dipole_form ...
516!> \par History
517!> * 05.2016 created [Sergey Chulkov]
518!> * 06.2016 transition dipole moments and oscillator strengths [Sergey Chulkov]
519!> * 07.2016 spin-unpolarised electron density [Sergey Chulkov]
520!> * 08.2018 compute 'dipole_op_mos_occ' in a separate subroutine [Sergey Chulkov]
521!> \note \parblock
522!> Adapted version of the subroutine find_contributions() which was originally created
523!> by Thomas Chassaing on 02.2005.
524!>
525!> Transition dipole moment along direction 'd' is computed as following:
526!> \f[ t_d(spin) = Tr[evects^T dipole\_op\_mos\_occ(d, spin)] .\f]
527!> \endparblock
528! **************************************************************************************************
529 SUBROUTINE tddfpt_print_summary(log_unit, evects, evals, ostrength, mult, &
530 dipole_op_mos_occ, dipole_form)
531 INTEGER, INTENT(in) :: log_unit
532 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
533 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
534 REAL(kind=dp), DIMENSION(:), INTENT(inout) :: ostrength
535 INTEGER, INTENT(in) :: mult
536 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: dipole_op_mos_occ
537 INTEGER, INTENT(in) :: dipole_form
538
539 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_summary'
540
541 CHARACTER(len=1) :: lsd_str
542 CHARACTER(len=20) :: mult_str
543 INTEGER :: handle, ideriv, ispin, istate, nspins, &
544 nstates
545 REAL(kind=dp) :: osc_strength
546 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: trans_dipoles
547
548 CALL timeset(routinen, handle)
549
550 nspins = SIZE(evects, 1)
551 nstates = SIZE(evects, 2)
552
553 IF (nspins > 1) THEN
554 lsd_str = 'U'
555 ELSE
556 lsd_str = 'R'
557 END IF
558
559 ! *** summary header ***
560 IF (log_unit > 0) THEN
561 CALL integer_to_string(mult, mult_str)
562 WRITE (log_unit, '(/,1X,A1,A,1X,A)') lsd_str, "-TDDFPT states of multiplicity", trim(mult_str)
563 SELECT CASE (dipole_form)
564 CASE (tddfpt_dipole_berry)
565 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using Berry operator formulation"
566 CASE (tddfpt_dipole_length)
567 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using length formulation"
568 CASE (tddfpt_dipole_velocity)
569 WRITE (log_unit, '(1X,A,/)') "Transition dipoles calculated using velocity formulation"
570 CASE DEFAULT
571 cpabort("Unimplemented form of the dipole operator")
572 END SELECT
573
574 WRITE (log_unit, '(T10,A,T19,A,T37,A,T69,A)') "State", "Excitation", &
575 "Transition dipole (a.u.)", "Oscillator"
576 WRITE (log_unit, '(T10,A,T19,A,T37,A,T49,A,T61,A,T67,A)') "number", "energy (eV)", &
577 "x", "y", "z", "strength (a.u.)"
578 WRITE (log_unit, '(T10,72("-"))')
579 END IF
580
581 ! transition dipole moment
582 ALLOCATE (trans_dipoles(nstates, nderivs, nspins))
583 trans_dipoles(:, :, :) = 0.0_dp
584
585 ! nspins == 1 .AND. mult == 3 : spin-flip transitions are forbidden due to symmetry reasons
586 IF (nspins > 1 .OR. mult == 1) THEN
587 DO ispin = 1, nspins
588 DO ideriv = 1, nderivs
589 CALL cp_fm_trace(evects(ispin, :), dipole_op_mos_occ(ideriv, ispin), &
590 trans_dipoles(:, ideriv, ispin))
591 END DO
592 END DO
593
594 IF (nspins == 1) THEN
595 trans_dipoles(:, :, 1) = sqrt(2.0_dp)*trans_dipoles(:, :, 1)
596 ELSE
597 trans_dipoles(:, :, 1) = sqrt(trans_dipoles(:, :, 1)**2 + trans_dipoles(:, :, 2)**2)
598 END IF
599 END IF
600
601 ! *** summary information ***
602 DO istate = 1, nstates
603 osc_strength = 2.0_dp/3.0_dp*evals(istate)* &
604 accurate_dot_product(trans_dipoles(istate, :, 1), trans_dipoles(istate, :, 1))
605 ostrength(istate) = osc_strength
606 IF (log_unit > 0) THEN
607 WRITE (log_unit, '(1X,A,T9,I7,T19,F11.5,T31,3(1X,ES11.4E2),T69,ES12.5E2)') &
608 "TDDFPT|", istate, evals(istate)*evolt, trans_dipoles(istate, 1:nderivs, 1), osc_strength
609 END IF
610 END DO
611
612 ! punch a checksum for the regs
613 IF (log_unit > 0) THEN
614 WRITE (log_unit, '(/,T2,A,E14.6)') 'TDDFPT : CheckSum =', sqrt(sum(evals**2))
615 END IF
616
617 DEALLOCATE (trans_dipoles)
618
619 CALL timestop(handle)
620 END SUBROUTINE tddfpt_print_summary
621
622! **************************************************************************************************
623!> \brief Print excitation analysis.
624!> \param log_unit output unit
625!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
626!> SIZE(evects,2) -- number of excited states to print)
627!> \param evals TDDFPT eigenvalues
628!> \param gs_mos molecular orbitals optimised for the ground state
629!> \param matrix_s overlap matrix
630!> \param min_amplitude the smallest excitation amplitude to print
631!> \par History
632!> * 05.2016 created as 'tddfpt_print_summary' [Sergey Chulkov]
633!> * 08.2018 splited of from 'tddfpt_print_summary' [Sergey Chulkov]
634! **************************************************************************************************
635 SUBROUTINE tddfpt_print_excitation_analysis(log_unit, evects, evals, gs_mos, matrix_s, min_amplitude)
636 INTEGER, INTENT(in) :: log_unit
637 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
638 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals
639 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
640 INTENT(in) :: gs_mos
641 TYPE(dbcsr_type), POINTER :: matrix_s
642 REAL(kind=dp), INTENT(in) :: min_amplitude
643
644 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_excitation_analysis'
645
646 CHARACTER(len=5) :: spin_label
647 INTEGER :: handle, icol, iproc, irow, ispin, &
648 istate, nao, ncols_local, nrows_local, &
649 nspins, nstates, state_spin
650 INTEGER(kind=int_8) :: iexc, imo_occ, imo_virt, ind, nexcs, &
651 nexcs_local, nexcs_max_local, &
652 nmo_virt_occ, nmo_virt_occ_alpha
653 INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:) :: inds_local, inds_recv, nexcs_recv
654 INTEGER(kind=int_8), DIMENSION(1) :: nexcs_send
655 INTEGER(kind=int_8), DIMENSION(maxspins) :: nmo_occ8, nmo_virt8
656 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
657 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
658 INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
659 LOGICAL :: do_exc_analysis
660 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weights_local, weights_neg_abs_recv, &
661 weights_recv
662 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
663 POINTER :: local_data
664 TYPE(cp_blacs_env_type), POINTER :: blacs_env
665 TYPE(cp_fm_struct_type), POINTER :: fm_struct
666 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_mos_virt, weights_fm
667 TYPE(mp_para_env_type), POINTER :: para_env
668 TYPE(mp_request_type) :: send_handler, send_handler2
669 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_handlers, recv_handlers2
670
671 CALL timeset(routinen, handle)
672
673 nspins = SIZE(evects, 1)
674 nstates = SIZE(evects, 2)
675 do_exc_analysis = min_amplitude < 1.0_dp
676
677 CALL cp_fm_get_info(gs_mos(1)%mos_occ, context=blacs_env, para_env=para_env)
678 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
679
680 DO ispin = 1, nspins
681 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
682 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
683 nmo_occ8(ispin) = SIZE(gs_mos(ispin)%evals_occ, kind=int_8)
684 nmo_virt8(ispin) = SIZE(gs_mos(ispin)%evals_virt, kind=int_8)
685 END DO
686
687 ! *** excitation analysis ***
688 IF (do_exc_analysis) THEN
689 cpassert(log_unit <= 0 .OR. para_env%is_source())
690 nmo_virt_occ_alpha = int(nmo_virt(1), int_8)*int(nmo_occ(1), int_8)
691
692 IF (log_unit > 0) THEN
693 WRITE (log_unit, "(1X,A)") "", &
694 "-------------------------------------------------------------------------------", &
695 "- Excitation analysis -", &
696 "-------------------------------------------------------------------------------"
697 WRITE (log_unit, '(8X,A,T27,A,T49,A,T69,A)') "State", "Occupied", "Virtual", "Excitation"
698 WRITE (log_unit, '(8X,A,T28,A,T49,A,T69,A)') "number", "orbital", "orbital", "amplitude"
699 WRITE (log_unit, '(1X,79("-"))')
700
701 IF (nspins == 1) THEN
702 state_spin = 1
703 spin_label = ' '
704 END IF
705 END IF
706
707 ALLOCATE (s_mos_virt(nspins), weights_fm(nspins))
708 DO ispin = 1, nspins
709 CALL cp_fm_get_info(gs_mos(ispin)%mos_virt, matrix_struct=fm_struct)
710 CALL cp_fm_create(s_mos_virt(ispin), fm_struct)
711 CALL cp_dbcsr_sm_fm_multiply(matrix_s, &
712 gs_mos(ispin)%mos_virt, &
713 s_mos_virt(ispin), &
714 ncol=nmo_virt(ispin), alpha=1.0_dp, beta=0.0_dp)
715
716 NULLIFY (fm_struct)
717 CALL cp_fm_struct_create(fm_struct, nrow_global=nmo_virt(ispin), ncol_global=nmo_occ(ispin), &
718 context=blacs_env)
719 CALL cp_fm_create(weights_fm(ispin), fm_struct)
720 CALL cp_fm_struct_release(fm_struct)
721 END DO
722
723 nexcs_max_local = 0
724 DO ispin = 1, nspins
725 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local)
726 nexcs_max_local = nexcs_max_local + int(nrows_local, int_8)*int(ncols_local, int_8)
727 END DO
728
729 ALLOCATE (weights_local(nexcs_max_local), inds_local(nexcs_max_local))
730
731 DO istate = 1, nstates
732 nexcs_local = 0
733 nmo_virt_occ = 0
734
735 ! analyse matrix elements locally and transfer only significant
736 ! excitations to the master node for subsequent ordering
737 DO ispin = 1, nspins
738 ! compute excitation amplitudes
739 CALL parallel_gemm('T', 'N', nmo_virt(ispin), nmo_occ(ispin), nao, 1.0_dp, s_mos_virt(ispin), &
740 evects(ispin, istate), 0.0_dp, weights_fm(ispin))
741
742 CALL cp_fm_get_info(weights_fm(ispin), nrow_local=nrows_local, ncol_local=ncols_local, &
743 row_indices=row_indices, col_indices=col_indices, local_data=local_data)
744
745 ! locate single excitations with significant amplitudes (>= min_amplitude)
746 DO icol = 1, ncols_local
747 DO irow = 1, nrows_local
748 IF (abs(local_data(irow, icol)) >= min_amplitude) THEN
749 ! number of non-negligible excitations
750 nexcs_local = nexcs_local + 1
751 ! excitation amplitude
752 weights_local(nexcs_local) = local_data(irow, icol)
753 ! index of single excitation (ivirt, iocc, ispin) in compressed form
754 inds_local(nexcs_local) = nmo_virt_occ + int(row_indices(irow), int_8) + &
755 int(col_indices(icol) - 1, int_8)*nmo_virt8(ispin)
756 END IF
757 END DO
758 END DO
759
760 nmo_virt_occ = nmo_virt_occ + nmo_virt8(ispin)*nmo_occ8(ispin)
761 END DO
762
763 IF (para_env%is_source()) THEN
764 ! master node
765 ALLOCATE (nexcs_recv(para_env%num_pe), recv_handlers(para_env%num_pe), recv_handlers2(para_env%num_pe))
766
767 ! collect number of non-negligible excitations from other nodes
768 DO iproc = 1, para_env%num_pe
769 IF (iproc - 1 /= para_env%mepos) THEN
770 CALL para_env%irecv(nexcs_recv(iproc:iproc), iproc - 1, recv_handlers(iproc), 0)
771 ELSE
772 nexcs_recv(iproc) = nexcs_local
773 END IF
774 END DO
775
776 DO iproc = 1, para_env%num_pe
777 IF (iproc - 1 /= para_env%mepos) &
778 CALL recv_handlers(iproc)%wait()
779 END DO
780
781 ! compute total number of non-negligible excitations
782 nexcs = 0
783 DO iproc = 1, para_env%num_pe
784 nexcs = nexcs + nexcs_recv(iproc)
785 END DO
786
787 ! receive indices and amplitudes of selected excitations
788 ALLOCATE (weights_recv(nexcs), weights_neg_abs_recv(nexcs))
789 ALLOCATE (inds_recv(nexcs), inds(nexcs))
790
791 nmo_virt_occ = 0
792 DO iproc = 1, para_env%num_pe
793 IF (nexcs_recv(iproc) > 0) THEN
794 IF (iproc - 1 /= para_env%mepos) THEN
795 ! excitation amplitudes
796 CALL para_env%irecv(weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
797 iproc - 1, recv_handlers(iproc), 1)
798 ! compressed indices
799 CALL para_env%irecv(inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)), &
800 iproc - 1, recv_handlers2(iproc), 2)
801 ELSE
802 ! data on master node
803 weights_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = weights_local(1:nexcs_recv(iproc))
804 inds_recv(nmo_virt_occ + 1:nmo_virt_occ + nexcs_recv(iproc)) = inds_local(1:nexcs_recv(iproc))
805 END IF
806
807 nmo_virt_occ = nmo_virt_occ + nexcs_recv(iproc)
808 END IF
809 END DO
810
811 DO iproc = 1, para_env%num_pe
812 IF (iproc - 1 /= para_env%mepos .AND. nexcs_recv(iproc) > 0) THEN
813 CALL recv_handlers(iproc)%wait()
814 CALL recv_handlers2(iproc)%wait()
815 END IF
816 END DO
817
818 DEALLOCATE (nexcs_recv, recv_handlers, recv_handlers2)
819 ELSE
820 ! working node: send the number of selected excited states to the master node
821 nexcs_send(1) = nexcs_local
822 CALL para_env%isend(nexcs_send, para_env%source, send_handler, 0)
823 CALL send_handler%wait()
824
825 IF (nexcs_local > 0) THEN
826 ! send excitation amplitudes
827 CALL para_env%isend(weights_local(1:nexcs_local), para_env%source, send_handler, 1)
828 ! send compressed indices
829 CALL para_env%isend(inds_local(1:nexcs_local), para_env%source, send_handler2, 2)
830
831 CALL send_handler%wait()
832 CALL send_handler2%wait()
833 END IF
834 END IF
835
836 ! sort non-negligible excitations on the master node according to their amplitudes,
837 ! uncompress indices and print summary information
838 IF (para_env%is_source() .AND. log_unit > 0) THEN
839 weights_neg_abs_recv(:) = -abs(weights_recv)
840 CALL sort(weights_neg_abs_recv, int(nexcs), inds)
841
842 WRITE (log_unit, '(T7,I8,F10.5,A)') istate, evals(istate)*evolt, " eV"
843
844 DO iexc = 1, nexcs
845 ind = inds_recv(inds(iexc)) - 1
846 IF (nspins > 1) THEN
847 IF (ind < nmo_virt_occ_alpha) THEN
848 state_spin = 1
849 spin_label = '(alp)'
850 ELSE
851 state_spin = 2
852 ind = ind - nmo_virt_occ_alpha
853 spin_label = '(bet)'
854 END IF
855 END IF
856
857 imo_occ = ind/nmo_virt8(state_spin) + 1
858 imo_virt = mod(ind, nmo_virt8(state_spin)) + 1
859
860 WRITE (log_unit, '(T27,I8,1X,A5,T48,I8,1X,A5,T70,F9.6)') imo_occ, spin_label, &
861 nmo_occ8(state_spin) + imo_virt, spin_label, weights_recv(inds(iexc))
862 END DO
863 END IF
864
865 ! deallocate temporary arrays
866 IF (para_env%is_source()) &
867 DEALLOCATE (weights_recv, weights_neg_abs_recv, inds_recv, inds)
868 END DO
869
870 DEALLOCATE (weights_local, inds_local)
871 IF (log_unit > 0) THEN
872 WRITE (log_unit, "(1X,A)") &
873 "-------------------------------------------------------------------------------"
874 END IF
875 END IF
876
877 CALL cp_fm_release(weights_fm)
878 CALL cp_fm_release(s_mos_virt)
879
880 CALL timestop(handle)
881
882 END SUBROUTINE tddfpt_print_excitation_analysis
883
884! **************************************************************************************************
885!> \brief Print natural transition orbital analysis.
886!> \param qs_env Information on Kinds and Particles
887!> \param evects TDDFPT trial vectors (SIZE(evects,1) -- number of spins;
888!> SIZE(evects,2) -- number of excited states to print)
889!> \param evals TDDFPT eigenvalues
890!> \param ostrength ...
891!> \param gs_mos molecular orbitals optimised for the ground state
892!> \param matrix_s overlap matrix
893!> \param print_section ...
894!> \par History
895!> * 06.2019 created [JGH]
896! **************************************************************************************************
897 SUBROUTINE tddfpt_print_nto_analysis(qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
898 TYPE(qs_environment_type), POINTER :: qs_env
899 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(in) :: evects
900 REAL(kind=dp), DIMENSION(:), INTENT(in) :: evals, ostrength
901 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
902 INTENT(in) :: gs_mos
903 TYPE(dbcsr_type), POINTER :: matrix_s
904 TYPE(section_vals_type), POINTER :: print_section
905
906 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_print_nto_analysis'
907 INTEGER, PARAMETER :: ntomax = 10
908
909 CHARACTER(LEN=20), DIMENSION(2) :: nto_name
910 INTEGER :: handle, i, ia, icg, iounit, ispin, &
911 istate, j, nao, nlist, nmax, nmo, &
912 nnto, nspins, nstates
913 INTEGER, DIMENSION(2) :: iv
914 INTEGER, DIMENSION(2, ntomax) :: ia_index
915 INTEGER, DIMENSION(:), POINTER :: slist, stride
916 LOGICAL :: append_cube, cube_file, explicit
917 REAL(kind=dp) :: os_threshold, sume, threshold
918 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigvals
919 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: eigenvalues
920 REAL(kind=dp), DIMENSION(ntomax) :: ia_eval
921 TYPE(cp_fm_struct_type), POINTER :: fm_mo_struct, fm_struct
922 TYPE(cp_fm_type) :: sev, smat, tmat, wmat, work, wvec
923 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: teig
924 TYPE(cp_logger_type), POINTER :: logger
925 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: nto_set
926 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
927 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
928 TYPE(section_vals_type), POINTER :: molden_section, nto_section
929
930 CALL timeset(routinen, handle)
931
932 logger => cp_get_default_logger()
933 iounit = cp_logger_get_default_io_unit(logger)
934
935 IF (btest(cp_print_key_should_output(logger%iter_info, print_section, &
936 "NTO_ANALYSIS"), cp_p_file)) THEN
937
938 CALL cite_reference(martin2003)
939
940 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%THRESHOLD", r_val=threshold)
941 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%INTENSITY_THRESHOLD", r_val=os_threshold)
942 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", explicit=explicit)
943
944 IF (explicit) THEN
945 CALL section_vals_val_get(print_section, "NTO_ANALYSIS%STATE_LIST", i_vals=slist)
946 nlist = SIZE(slist)
947 ELSE
948 nlist = 0
949 END IF
950
951 IF (iounit > 0) THEN
952 WRITE (iounit, "(1X,A)") "", &
953 "-------------------------------------------------------------------------------", &
954 "- Natural Orbital analysis -", &
955 "-------------------------------------------------------------------------------"
956 END IF
957
958 nspins = SIZE(evects, 1)
959 nstates = SIZE(evects, 2)
960 CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
961
962 DO istate = 1, nstates
963 IF (os_threshold > ostrength(istate)) THEN
964 IF (iounit > 0) THEN
965 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
966 END IF
967 cycle
968 END IF
969 IF (nlist > 0) THEN
970 IF (.NOT. any(slist == istate)) THEN
971 IF (iounit > 0) THEN
972 WRITE (iounit, "(1X,A,I6)") " Skipping state ", istate
973 END IF
974 cycle
975 END IF
976 END IF
977 IF (iounit > 0) THEN
978 WRITE (iounit, "(1X,A,I6,T30,F10.5,A)") " STATE NR. ", istate, evals(istate)*evolt, " eV"
979 END IF
980 nmax = 0
981 DO ispin = 1, nspins
982 CALL cp_fm_get_info(evects(ispin, istate), matrix_struct=fm_struct, ncol_global=nmo)
983 nmax = max(nmax, nmo)
984 END DO
985 ALLOCATE (eigenvalues(nmax, nspins))
986 eigenvalues = 0.0_dp
987 ! SET 1: Hole states
988 ! SET 2: Particle states
989 nto_name(1) = 'Hole_states'
990 nto_name(2) = 'Particle_states'
991 ALLOCATE (nto_set(2))
992 DO i = 1, 2
993 CALL allocate_mo_set(nto_set(i), nao, ntomax, 0, 0.0_dp, 1.0_dp, 0.0_dp)
994 CALL cp_fm_get_info(evects(1, istate), matrix_struct=fm_struct)
995 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
996 ncol_global=ntomax)
997 CALL cp_fm_create(tmat, fm_mo_struct)
998 CALL init_mo_set(nto_set(i), fm_ref=tmat, name=nto_name(i))
999 CALL cp_fm_release(tmat)
1000 CALL cp_fm_struct_release(fm_mo_struct)
1001 END DO
1002 !
1003 ALLOCATE (teig(nspins))
1004 ! hole states
1005 ! Diagonalize X(T)*S*X
1006 DO ispin = 1, nspins
1007 associate(ev => evects(ispin, istate))
1008 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, ncol_global=nmo)
1009 CALL cp_fm_create(sev, fm_struct)
1010 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1011 nrow_global=nmo, ncol_global=nmo)
1012 CALL cp_fm_create(tmat, fm_mo_struct)
1013 CALL cp_fm_create(teig(ispin), fm_mo_struct)
1014 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1015 CALL parallel_gemm('T', 'N', nmo, nmo, nao, 1.0_dp, ev, sev, 0.0_dp, tmat)
1016 END associate
1017
1018 CALL choose_eigv_solver(tmat, teig(ispin), eigenvalues(1:nmo, ispin))
1019
1020 CALL cp_fm_struct_release(fm_mo_struct)
1021 CALL cp_fm_release(tmat)
1022 CALL cp_fm_release(sev)
1023 END DO
1024 ! find major determinants i->a
1025 ia_index = 0
1026 sume = 0.0_dp
1027 nnto = 0
1028 DO i = 1, ntomax
1029 iv = maxloc(eigenvalues)
1030 ia_eval(i) = eigenvalues(iv(1), iv(2))
1031 ia_index(1:2, i) = iv(1:2)
1032 sume = sume + ia_eval(i)
1033 eigenvalues(iv(1), iv(2)) = 0.0_dp
1034 nnto = nnto + 1
1035 IF (sume > threshold) EXIT
1036 END DO
1037 ! store hole states
1038 CALL set_mo_set(nto_set(1), nmo=nnto)
1039 DO i = 1, nnto
1040 ia = ia_index(1, i)
1041 ispin = ia_index(2, i)
1042 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, ncol_global=nmo)
1043 CALL cp_fm_get_info(teig(ispin), matrix_struct=fm_struct)
1044 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1045 nrow_global=nmo, ncol_global=1)
1046 CALL cp_fm_create(tmat, fm_mo_struct)
1047 CALL cp_fm_struct_release(fm_mo_struct)
1048 CALL cp_fm_get_info(gs_mos(1)%mos_occ, matrix_struct=fm_struct)
1049 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1050 ncol_global=1)
1051 CALL cp_fm_create(wvec, fm_mo_struct)
1052 CALL cp_fm_struct_release(fm_mo_struct)
1053 CALL cp_fm_to_fm(teig(ispin), tmat, 1, ia, 1)
1054 CALL parallel_gemm('N', 'N', nao, 1, nmo, 1.0_dp, gs_mos(ispin)%mos_occ, &
1055 tmat, 0.0_dp, wvec)
1056 CALL cp_fm_to_fm(wvec, nto_set(1)%mo_coeff, 1, 1, i)
1057 CALL cp_fm_release(wvec)
1058 CALL cp_fm_release(tmat)
1059 END DO
1060 ! particle states
1061 ! Solve generalized eigenvalue equation: (S*X)*(S*X)(T)*v = lambda*S*v
1062 CALL set_mo_set(nto_set(2), nmo=nnto)
1063 DO ispin = 1, nspins
1064 associate(ev => evects(ispin, istate))
1065 CALL cp_fm_get_info(ev, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1066 ALLOCATE (eigvals(nao))
1067 eigvals = 0.0_dp
1068 CALL cp_fm_create(sev, fm_struct)
1069 CALL cp_dbcsr_sm_fm_multiply(matrix_s, ev, sev, ncol=nmo, alpha=1.0_dp, beta=0.0_dp)
1070 END associate
1071 CALL cp_fm_struct_create(fmstruct=fm_mo_struct, template_fmstruct=fm_struct, &
1072 nrow_global=nao, ncol_global=nao)
1073 CALL cp_fm_create(tmat, fm_mo_struct)
1074 CALL cp_fm_create(smat, fm_mo_struct)
1075 CALL cp_fm_create(wmat, fm_mo_struct)
1076 CALL cp_fm_create(work, fm_mo_struct)
1077 CALL cp_fm_struct_release(fm_mo_struct)
1078 CALL copy_dbcsr_to_fm(matrix_s, smat)
1079 CALL parallel_gemm('N', 'T', nao, nao, nmo, 1.0_dp, sev, sev, 0.0_dp, tmat)
1080 CALL cp_fm_geeig(tmat, smat, wmat, eigvals, work)
1081 DO i = 1, nnto
1082 IF (ispin == ia_index(2, i)) THEN
1083 icg = 0
1084 DO j = 1, nao
1085 IF (abs(eigvals(j) - ia_eval(i)) < 1.e-6_dp) THEN
1086 icg = j
1087 EXIT
1088 END IF
1089 END DO
1090 IF (icg == 0) THEN
1091 CALL cp_warn(__location__, &
1092 "Could not locate particle state associated with hole state.")
1093 ELSE
1094 CALL cp_fm_to_fm(wmat, nto_set(2)%mo_coeff, 1, icg, i)
1095 END IF
1096 END IF
1097 END DO
1098 DEALLOCATE (eigvals)
1099 CALL cp_fm_release(sev)
1100 CALL cp_fm_release(tmat)
1101 CALL cp_fm_release(smat)
1102 CALL cp_fm_release(wmat)
1103 CALL cp_fm_release(work)
1104 END DO
1105 ! print
1106 IF (iounit > 0) THEN
1107 sume = 0.0_dp
1108 DO i = 1, nnto
1109 sume = sume + ia_eval(i)
1110 WRITE (iounit, "(T6,A,i2,T30,A,i1,T42,A,F8.5,T63,A,F8.5)") &
1111 "Particle-Hole state:", i, " Spin:", ia_index(2, i), &
1112 "Eigenvalue:", ia_eval(i), " Sum Eigv:", sume
1113 END DO
1114 END IF
1115 ! Cube and Molden files
1116 nto_section => section_vals_get_subs_vals(print_section, "NTO_ANALYSIS")
1117 CALL section_vals_val_get(nto_section, "CUBE_FILES", l_val=cube_file)
1118 CALL section_vals_val_get(nto_section, "STRIDE", i_vals=stride)
1119 CALL section_vals_val_get(nto_section, "APPEND", l_val=append_cube)
1120 IF (cube_file) THEN
1121 CALL print_nto_cubes(qs_env, nto_set, istate, stride, append_cube, nto_section)
1122 END IF
1123 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, particle_set=particle_set)
1124 molden_section => section_vals_get_subs_vals(print_section, "MOS_MOLDEN")
1125 CALL write_mos_molden(nto_set, qs_kind_set, particle_set, molden_section)
1126 !
1127 DEALLOCATE (eigenvalues)
1128 CALL cp_fm_release(teig)
1129 !
1130 DO i = 1, 2
1131 CALL deallocate_mo_set(nto_set(i))
1132 END DO
1133 DEALLOCATE (nto_set)
1134 END DO
1135
1136 IF (iounit > 0) THEN
1137 WRITE (iounit, "(1X,A)") &
1138 "-------------------------------------------------------------------------------"
1139 END IF
1140
1141 END IF
1142
1143 CALL timestop(handle)
1144
1145 END SUBROUTINE tddfpt_print_nto_analysis
1146
1147! **************************************************************************************************
1148!> \brief ...
1149!> \param vin ...
1150!> \param vout ...
1151!> \param mos_occ ...
1152!> \param matrix_s ...
1153! **************************************************************************************************
1154 SUBROUTINE project_vector(vin, vout, mos_occ, matrix_s)
1155 TYPE(dbcsr_type) :: vin, vout
1156 TYPE(cp_fm_type), INTENT(IN) :: mos_occ
1157 TYPE(dbcsr_type), POINTER :: matrix_s
1158
1159 CHARACTER(LEN=*), PARAMETER :: routinen = 'project_vector'
1160
1161 INTEGER :: handle, nao, nmo
1162 REAL(kind=dp) :: norm(1)
1163 TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_vec_struct
1164 TYPE(cp_fm_type) :: csvec, svec, vec
1165
1166 CALL timeset(routinen, handle)
1167
1168 CALL cp_fm_get_info(mos_occ, matrix_struct=fm_struct, nrow_global=nao, ncol_global=nmo)
1169 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1170 nrow_global=nao, ncol_global=1)
1171 CALL cp_fm_create(vec, fm_vec_struct)
1172 CALL cp_fm_create(svec, fm_vec_struct)
1173 CALL cp_fm_struct_release(fm_vec_struct)
1174 CALL cp_fm_struct_create(fmstruct=fm_vec_struct, template_fmstruct=fm_struct, &
1175 nrow_global=nmo, ncol_global=1)
1176 CALL cp_fm_create(csvec, fm_vec_struct)
1177 CALL cp_fm_struct_release(fm_vec_struct)
1178
1179 CALL copy_dbcsr_to_fm(vin, vec)
1180 CALL cp_dbcsr_sm_fm_multiply(matrix_s, vec, svec, ncol=1, alpha=1.0_dp, beta=0.0_dp)
1181 CALL parallel_gemm('T', 'N', nmo, 1, nao, 1.0_dp, mos_occ, svec, 0.0_dp, csvec)
1182 CALL parallel_gemm('N', 'N', nao, 1, nmo, -1.0_dp, mos_occ, csvec, 1.0_dp, vec)
1183 CALL cp_fm_vectorsnorm(vec, norm)
1184 cpassert(norm(1) > 1.e-14_dp)
1185 norm(1) = sqrt(1._dp/norm(1))
1186 CALL cp_fm_scale(norm(1), vec)
1187 CALL copy_fm_to_dbcsr(vec, vout, keep_sparsity=.false.)
1188
1189 CALL cp_fm_release(csvec)
1190 CALL cp_fm_release(svec)
1191 CALL cp_fm_release(vec)
1192
1193 CALL timestop(handle)
1194
1195 END SUBROUTINE project_vector
1196
1197! **************************************************************************************************
1198!> \brief ...
1199!> \param va ...
1200!> \param vb ...
1201!> \param res ...
1202! **************************************************************************************************
1203 SUBROUTINE vec_product(va, vb, res)
1204 TYPE(dbcsr_type) :: va, vb
1205 REAL(kind=dp), INTENT(OUT) :: res
1206
1207 CHARACTER(LEN=*), PARAMETER :: routinen = 'vec_product'
1208
1209 INTEGER :: blk, group_handle, handle, icol, irow
1210 LOGICAL :: found
1211 REAL(kind=dp), DIMENSION(:, :), POINTER :: vba, vbb
1212 TYPE(dbcsr_iterator_type) :: iter
1213 TYPE(mp_comm_type) :: group
1214
1215 CALL timeset(routinen, handle)
1216
1217 res = 0.0_dp
1218
1219 CALL dbcsr_get_info(va, group=group_handle)
1220 CALL group%set_handle(group_handle)
1221 CALL dbcsr_iterator_start(iter, va)
1222 DO WHILE (dbcsr_iterator_blocks_left(iter))
1223 CALL dbcsr_iterator_next_block(iter, irow, icol, vba, blk)
1224 CALL dbcsr_get_block_p(vb, row=irow, col=icol, block=vbb, found=found)
1225 res = res + sum(vba*vbb)
1226 cpassert(found)
1227 END DO
1228 CALL dbcsr_iterator_stop(iter)
1229 CALL group%sum(res)
1230
1231 CALL timestop(handle)
1232
1233 END SUBROUTINE vec_product
1234
1235! **************************************************************************************************
1236!> \brief ...
1237!> \param qs_env ...
1238!> \param mos ...
1239!> \param istate ...
1240!> \param stride ...
1241!> \param append_cube ...
1242!> \param print_section ...
1243! **************************************************************************************************
1244 SUBROUTINE print_nto_cubes(qs_env, mos, istate, stride, append_cube, print_section)
1245
1246 TYPE(qs_environment_type), POINTER :: qs_env
1247 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1248 INTEGER, INTENT(IN) :: istate
1249 INTEGER, DIMENSION(:), POINTER :: stride
1250 LOGICAL, INTENT(IN) :: append_cube
1251 TYPE(section_vals_type), POINTER :: print_section
1252
1253 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1254 INTEGER :: i, iset, nmo, unit_nr
1255 LOGICAL :: mpi_io
1256 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1257 TYPE(cell_type), POINTER :: cell
1258 TYPE(cp_fm_type), POINTER :: mo_coeff
1259 TYPE(cp_logger_type), POINTER :: logger
1260 TYPE(dft_control_type), POINTER :: dft_control
1261 TYPE(particle_list_type), POINTER :: particles
1262 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1263 TYPE(pw_c1d_gs_type) :: wf_g
1264 TYPE(pw_env_type), POINTER :: pw_env
1265 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1266 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1267 TYPE(pw_r3d_rs_type) :: wf_r
1268 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1269 TYPE(qs_subsys_type), POINTER :: subsys
1270
1271 logger => cp_get_default_logger()
1272
1273 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, pw_env=pw_env)
1274 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1275 CALL auxbas_pw_pool%create_pw(wf_r)
1276 CALL auxbas_pw_pool%create_pw(wf_g)
1277
1278 CALL get_qs_env(qs_env, subsys=subsys)
1279 CALL qs_subsys_get(subsys, particles=particles)
1280
1281 my_pos_cube = "REWIND"
1282 IF (append_cube) THEN
1283 my_pos_cube = "APPEND"
1284 END IF
1285
1286 CALL get_qs_env(qs_env=qs_env, &
1287 atomic_kind_set=atomic_kind_set, &
1288 qs_kind_set=qs_kind_set, &
1289 cell=cell, &
1290 particle_set=particle_set)
1291
1292 DO iset = 1, 2
1293 CALL get_mo_set(mo_set=mos(iset), mo_coeff=mo_coeff, nmo=nmo)
1294 DO i = 1, nmo
1295 CALL calculate_wavefunction(mo_coeff, i, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1296 cell, dft_control, particle_set, pw_env)
1297 IF (iset == 1) THEN
1298 WRITE (filename, '(a4,I3.3,I2.2,a11)') "NTO_STATE", istate, i, "_Hole_State"
1299 ELSEIF (iset == 2) THEN
1300 WRITE (filename, '(a4,I3.3,I2.2,a15)') "NTO_STATE", istate, i, "_Particle_State"
1301 END IF
1302 mpi_io = .true.
1303 unit_nr = cp_print_key_unit_nr(logger, print_section, '', extension=".cube", &
1304 middle_name=trim(filename), file_position=my_pos_cube, &
1305 log_filename=.false., ignore_should_output=.true., mpi_io=mpi_io)
1306 IF (iset == 1) THEN
1307 WRITE (title, *) "Natural Transition Orbital Hole State", i
1308 ELSEIF (iset == 2) THEN
1309 WRITE (title, *) "Natural Transition Orbital Particle State", i
1310 END IF
1311 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, stride=stride, mpi_io=mpi_io)
1312 CALL cp_print_key_finished_output(unit_nr, logger, print_section, '', &
1313 ignore_should_output=.true., mpi_io=mpi_io)
1314 END DO
1315 END DO
1316
1317 CALL auxbas_pw_pool%give_back_pw(wf_g)
1318 CALL auxbas_pw_pool%give_back_pw(wf_r)
1319
1320 END SUBROUTINE print_nto_cubes
1321
1322END MODULE qs_tddfpt2_properties
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:74
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:28
bibliography::martin2003
integer, save, public martin2003
Definition bibliography.F:43
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:748
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:159
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:817
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:179
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:765
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_dbcsr_operations::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:118
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:1680
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:1274
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:208
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_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:1207
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
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:803
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:1013
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:694
input_constants::tddfpt_dipole_velocity
integer, parameter, public tddfpt_dipole_velocity
Definition input_constants.F:694
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:694
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:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
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, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_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:1336
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:636
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:147
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:898
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:531
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:3238
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
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:559
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:465
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_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:215
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:135
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