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qs_linres_op.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
8! **************************************************************************************************
9!> \brief Calculate the operators p rxp and D needed in the optimization
10!> of the different contribution of the firs order response orbitals
11!> in a epr calculation
12!> \note
13!> The interactions are considered only within the minimum image convention
14!> \par History
15!> created 07-2005 [MI]
16!> \author MI
17! **************************************************************************************************
18MODULE qs_linres_op
19 USE cell_types, ONLY: cell_type,&
20 pbc
21 USE cp_array_utils, ONLY: cp_2d_i_p_type,&
22 cp_2d_r_p_type
23 USE cp_cfm_basic_linalg, ONLY: cp_cfm_solve
24 USE cp_cfm_types, ONLY: cp_cfm_create,&
25 cp_cfm_get_info,&
26 cp_cfm_release,&
27 cp_cfm_set_all,&
28 cp_cfm_type
29 USE cp_control_types, ONLY: dft_control_type
30 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
31 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
32 dbcsr_allocate_matrix_set,&
33 dbcsr_deallocate_matrix_set
34 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
35 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
36 cp_fm_struct_release,&
37 cp_fm_struct_type
38 USE cp_fm_types, ONLY: &
39 cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_indxl2g, cp_fm_release, &
40 cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type
41 USE cp_log_handling, ONLY: cp_get_default_logger,&
42 cp_logger_type,&
43 cp_to_string
44 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
45 cp_print_key_unit_nr
46 USE dbcsr_api, ONLY: &
47 dbcsr_checksum, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, &
48 dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_block_p, &
49 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
50 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type, &
51 dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
52 USE input_section_types, ONLY: section_vals_get_subs_vals,&
53 section_vals_type
54 USE kinds, ONLY: dp
55 USE mathconstants, ONLY: twopi
56 USE message_passing, ONLY: mp_para_env_type
57 USE orbital_pointers, ONLY: coset
58 USE parallel_gemm_api, ONLY: parallel_gemm
59 USE particle_methods, ONLY: get_particle_set
60 USE particle_types, ONLY: particle_type
61 USE qs_elec_field, ONLY: build_efg_matrix
62 USE qs_environment_types, ONLY: get_qs_env,&
63 qs_environment_type
64 USE qs_fermi_contact, ONLY: build_fermi_contact_matrix
65 USE qs_kind_types, ONLY: get_qs_kind_set,&
66 qs_kind_type
67 USE qs_linres_types, ONLY: current_env_type,&
68 get_current_env,&
69 get_issc_env,&
70 get_polar_env,&
71 issc_env_type,&
72 linres_control_type,&
73 polar_env_type
74 USE qs_mo_types, ONLY: get_mo_set,&
75 mo_set_type
76 USE qs_moments, ONLY: build_berry_moment_matrix,&
77 build_local_moment_matrix
78 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
79 USE qs_operators_ao, ONLY: build_ang_mom_matrix,&
80 build_lin_mom_matrix,&
81 rrc_xyz_ao
82 USE qs_spin_orbit, ONLY: build_pso_matrix
83#include "./base/base_uses.f90"
84
85 IMPLICIT NONE
86
87 PRIVATE
88 PUBLIC :: current_operators, issc_operators, fac_vecp, ind_m2, set_vecp, set_vecp_rev, &
89 fm_scale_by_pbc_ac, polar_operators
90
91 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_op'
92
93! **************************************************************************************************
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief Calculate the first order hamiltonian applied to the ao
99!> and then apply them to the ground state orbitals,
100!> the h1_psi1 full matrices are then ready to solve the
101!> non-homogeneous linear equations that give the psi1
102!> linear response orbitals.
103!> \param current_env ...
104!> \param qs_env ...
105!> \par History
106!> 07.2005 created [MI]
107!> \author MI
108!> \note
109!> For the operators rxp and D the h1 depends on the psi0 to which
110!> is applied, or better the center of charge of the psi0 is
111!> used to define the position operator
112!> The centers of the orbitals result form the orbital localization procedure
113!> that typically uses the berry phase operator to define the Wannier centers.
114! **************************************************************************************************
115 SUBROUTINE current_operators(current_env, qs_env)
116
117 TYPE(current_env_type) :: current_env
118 TYPE(qs_environment_type), POINTER :: qs_env
119
120 CHARACTER(LEN=*), PARAMETER :: routinen = 'current_operators'
121
122 INTEGER :: handle, iao, icenter, idir, ii, iii, &
123 ispin, istate, j, nao, natom, &
124 nbr_center(2), nmo, nsgf, nspins, &
125 nstates(2), output_unit
126 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
127 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
128 REAL(dp) :: chk(3), ck(3), ckdk(3), dk(3)
129 REAL(dp), DIMENSION(:, :), POINTER :: basisfun_center, vecbuf_c0
130 TYPE(cell_type), POINTER :: cell
131 TYPE(cp_2d_i_p_type), DIMENSION(:), POINTER :: center_list
132 TYPE(cp_2d_r_p_type), DIMENSION(3) :: vecbuf_rmdc0
133 TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: centers_set
134 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
135 TYPE(cp_fm_type) :: fm_work1
136 TYPE(cp_fm_type), DIMENSION(3) :: fm_rmd_mos
137 TYPE(cp_fm_type), DIMENSION(:), POINTER :: psi0_order
138 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: p_psi0, rxp_psi0
139 TYPE(cp_fm_type), POINTER :: mo_coeff
140 TYPE(cp_logger_type), POINTER :: logger
141 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
142 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: op_ao
143 TYPE(dft_control_type), POINTER :: dft_control
144 TYPE(linres_control_type), POINTER :: linres_control
145 TYPE(mp_para_env_type), POINTER :: para_env
146 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
147 POINTER :: sab_all, sab_orb
148 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
149 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
150 TYPE(section_vals_type), POINTER :: lr_section
151
152 CALL timeset(routinen, handle)
153
154 NULLIFY (qs_kind_set, cell, dft_control, linres_control, &
155 logger, particle_set, lr_section, &
156 basisfun_center, centers_set, center_list, p_psi0, &
157 rxp_psi0, vecbuf_c0, psi0_order, &
158 mo_coeff, op_ao, sab_all)
159
160 logger => cp_get_default_logger()
161 lr_section => section_vals_get_subs_vals(qs_env%input, &
162 "PROPERTIES%LINRES")
163
164 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
165 extension=".linresLog")
166 IF (output_unit > 0) THEN
167 WRITE (output_unit, fmt="(T2,A,/)") &
168 "CURRENT| Calculation of the p and (r-d)xp operators applied to psi0"
169 END IF
170
171 CALL get_qs_env(qs_env=qs_env, &
172 qs_kind_set=qs_kind_set, &
173 cell=cell, &
174 dft_control=dft_control, &
175 linres_control=linres_control, &
176 para_env=para_env, &
177 particle_set=particle_set, &
178 sab_all=sab_all, &
179 sab_orb=sab_orb, &
180 dbcsr_dist=dbcsr_dist)
181
182 nspins = dft_control%nspins
183
184 CALL get_current_env(current_env=current_env, nao=nao, centers_set=centers_set, &
185 center_list=center_list, basisfun_center=basisfun_center, &
186 nbr_center=nbr_center, p_psi0=p_psi0, rxp_psi0=rxp_psi0, &
187 psi0_order=psi0_order, &
188 nstates=nstates)
189
190 ALLOCATE (vecbuf_c0(1, nao))
191 DO idir = 1, 3
192 NULLIFY (vecbuf_rmdc0(idir)%array)
193 ALLOCATE (vecbuf_rmdc0(idir)%array(1, nao))
194 END DO
195
196 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf)
197
198 natom = SIZE(particle_set, 1)
199 ALLOCATE (first_sgf(natom))
200 ALLOCATE (last_sgf(natom))
201
202 CALL get_particle_set(particle_set, qs_kind_set, &
203 first_sgf=first_sgf, &
204 last_sgf=last_sgf)
205
206 ! Calculate the (r - dk)xp operator applied to psi0k
207 ! One possible way to go is to use the distributive property of the vector product and calculatr
208 ! (r-c)xp + (c-d)xp
209 ! where c depends on the contracted functions and not on the states
210 ! d is the center of a specific state and a loop over states is needed
211 ! the second term can be added in a second moment as a correction
212 ! notice: (r-c) and p are operators, whereas (c-d) is a multiplicative factor
213
214 ! !First term: operator matrix elements
215 ! CALL rmc_x_p_xyz_ao(op_rmd_ao,qs_env,minimum_image=.FALSE.)
216 !************************************************************
217 !
218 ! Since many psi0 vector can have the same center, depending on how the center is selected,
219 ! the (r - dk)xp operator matrix is computed Ncenter times,
220 ! where Ncenter is the total number of different centers
221 ! and each time it is multiplied by all the psi0 with center dk to get the rxp_psi0 matrix
222
223 !
224 ! prepare for allocation
225 ALLOCATE (row_blk_sizes(natom))
226 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
227 !
228 !
229 CALL dbcsr_allocate_matrix_set(op_ao, 3)
230 ALLOCATE (op_ao(1)%matrix, op_ao(2)%matrix, op_ao(3)%matrix)
231
232 CALL dbcsr_create(matrix=op_ao(1)%matrix, &
233 name="op_ao", &
234 dist=dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, &
235 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
236 nze=0, mutable_work=.true.)
237 CALL cp_dbcsr_alloc_block_from_nbl(op_ao(1)%matrix, sab_all)
238 CALL dbcsr_set(op_ao(1)%matrix, 0.0_dp)
239
240 DO idir = 2, 3
241 CALL dbcsr_copy(op_ao(idir)%matrix, op_ao(1)%matrix, &
242 "op_ao"//"-"//trim(adjustl(cp_to_string(idir))))
243 CALL dbcsr_set(op_ao(idir)%matrix, 0.0_dp)
244 END DO
245
246 chk(:) = 0.0_dp
247 DO ispin = 1, nspins
248 mo_coeff => psi0_order(ispin)
249 nmo = nstates(ispin)
250 CALL cp_fm_set_all(p_psi0(ispin, 1), 0.0_dp)
251 CALL cp_fm_set_all(p_psi0(ispin, 2), 0.0_dp)
252 CALL cp_fm_set_all(p_psi0(ispin, 3), 0.0_dp)
253 DO icenter = 1, nbr_center(ispin)
254 CALL dbcsr_set(op_ao(1)%matrix, 0.0_dp)
255 CALL dbcsr_set(op_ao(2)%matrix, 0.0_dp)
256 CALL dbcsr_set(op_ao(3)%matrix, 0.0_dp)
257 !CALL rmc_x_p_xyz_ao(op_ao,qs_env,minimum_image=.FALSE.,&
258 ! & wancen=centers_set(ispin)%array(1:3,icenter))
259 ! &
260 CALL build_ang_mom_matrix(qs_env, op_ao, centers_set(ispin)%array(1:3, icenter))
261 !
262 ! accumulate checksums
263 chk(1) = chk(1) + dbcsr_checksum(op_ao(1)%matrix)
264 chk(2) = chk(2) + dbcsr_checksum(op_ao(2)%matrix)
265 chk(3) = chk(3) + dbcsr_checksum(op_ao(3)%matrix)
266 DO idir = 1, 3
267 CALL cp_fm_set_all(rxp_psi0(ispin, idir), 0.0_dp)
268 CALL cp_dbcsr_sm_fm_multiply(op_ao(idir)%matrix, mo_coeff, &
269 rxp_psi0(ispin, idir), ncol=nmo, &
270 alpha=-1.0_dp)
271 DO j = center_list(ispin)%array(1, icenter), center_list(ispin)%array(1, icenter + 1) - 1
272 istate = center_list(ispin)%array(2, j)
273 ! the p_psi0 fm is used as temporary matrix to store the results for the psi0 centered in dk
274 CALL cp_fm_to_fm(rxp_psi0(ispin, idir), &
275 p_psi0(ispin, idir), 1, istate, istate)
276 END DO
277 END DO
278 END DO
279 CALL cp_fm_to_fm(p_psi0(ispin, 1), rxp_psi0(ispin, 1))
280 CALL cp_fm_to_fm(p_psi0(ispin, 2), rxp_psi0(ispin, 2))
281 CALL cp_fm_to_fm(p_psi0(ispin, 3), rxp_psi0(ispin, 3))
282 END DO
283 !
284 CALL dbcsr_deallocate_matrix_set(op_ao)
285 !
286 ! print checksums
287 IF (output_unit > 0) THEN
288 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum L_x =', chk(1)
289 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum L_y =', chk(2)
290 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum L_z =', chk(3)
291 END IF
292 !
293 ! Calculate the px py pz operators
294 CALL dbcsr_allocate_matrix_set(op_ao, 3)
295 ALLOCATE (op_ao(1)%matrix, op_ao(2)%matrix, op_ao(3)%matrix)
296
297 CALL dbcsr_create(matrix=op_ao(1)%matrix, &
298 name="op_ao", &
299 dist=dbcsr_dist, matrix_type=dbcsr_type_antisymmetric, &
300 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
301 nze=0, mutable_work=.true.)
302 CALL cp_dbcsr_alloc_block_from_nbl(op_ao(1)%matrix, sab_orb)
303 CALL dbcsr_set(op_ao(1)%matrix, 0.0_dp)
304
305 DO idir = 2, 3
306 CALL dbcsr_copy(op_ao(idir)%matrix, op_ao(1)%matrix, &
307 "op_ao"//"-"//trim(adjustl(cp_to_string(idir))))
308 CALL dbcsr_set(op_ao(idir)%matrix, 0.0_dp)
309 END DO
310 !
311 CALL build_lin_mom_matrix(qs_env, op_ao)
312 !CALL p_xyz_ao(op_ao,qs_env,minimum_image=.FALSE.)
313 !
314 ! print checksums
315 chk(1) = dbcsr_checksum(op_ao(1)%matrix)
316 chk(2) = dbcsr_checksum(op_ao(2)%matrix)
317 chk(3) = dbcsr_checksum(op_ao(3)%matrix)
318 IF (output_unit > 0) THEN
319 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum P_x =', chk(1)
320 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum P_y =', chk(2)
321 WRITE (output_unit, '(T2,A,E23.16)') 'CURRENT| current_operators: CheckSum P_z =', chk(3)
322 END IF
323 ! Apply the p operator to the psi0
324 DO idir = 1, 3
325 DO ispin = 1, nspins
326 mo_coeff => psi0_order(ispin)
327 nmo = nstates(ispin)
328 CALL cp_fm_set_all(p_psi0(ispin, idir), 0.0_dp)
329 CALL cp_dbcsr_sm_fm_multiply(op_ao(idir)%matrix, mo_coeff, &
330 p_psi0(ispin, idir), ncol=nmo, &
331 alpha=-1.0_dp)
332 END DO
333 END DO
334 !
335 CALL dbcsr_deallocate_matrix_set(op_ao)
336 !
337 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
338 "PRINT%PROGRAM_RUN_INFO")
339
340! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
341 ! This part is not necessary with the present implementation
342 ! the angular momentum operator is computed directly for each dk independently
343 ! and multiplied by the proper psi0 (i.e. those centered in dk)
344 ! If Wannier centers are used, and no grouping of states with close centers is applied
345 ! the (r-dk)xp operator is computed Nstate times and each time applied to only one vector psi0
346 !
347 ! Apply the (r-c)xp operator to the psi0
348 !DO ispin = 1,nspins
349 ! CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
350 ! DO idir = 1,3
351 ! CALL cp_fm_set_all(rxp_psi0(ispin,idir),0.0_dp)
352 ! CALL cp_sm_fm_multiply(op_rmd_ao(idir)%matrix,mo_coeff,&
353 ! rxp_psi0(ispin,idir),ncol=nmo,alpha=-1.0_dp)
354 ! END DO
355 !END DO
356
357 !Calculate the second term of the operator state by state
358 !!!! what follows is a way to avoid calculating the L matrix for each centers.
359 !!!! not tested
360 IF (.false.) THEN
361 DO ispin = 1, nspins
362 ! Allocate full matrices as working storage in the calculation
363 ! of the rxp operator matrix. 3 matrices for the 3 Cartesian direction
364 ! plus one to apply the momentum oprator to the modified mos fm
365 mo_coeff => psi0_order(ispin)
366 nmo = nstates(ispin)
367 NULLIFY (tmp_fm_struct)
368 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
369 ncol_global=nmo, para_env=para_env, &
370 context=mo_coeff%matrix_struct%context)
371 DO idir = 1, 3
372 CALL cp_fm_create(fm_rmd_mos(idir), tmp_fm_struct)
373 END DO
374 CALL cp_fm_create(fm_work1, tmp_fm_struct)
375 CALL cp_fm_struct_release(tmp_fm_struct)
376
377 ! This part should be done better, using the full matrix distribution
378 DO istate = 1, nmo
379 CALL cp_fm_get_submatrix(psi0_order(ispin), vecbuf_c0, 1, istate, nao, 1, &
380 transpose=.true.)
381 !center of the localized psi0 state istate
382 dk(1:3) = centers_set(ispin)%array(1:3, istate)
383 DO idir = 1, 3
384 ! This loop should be distributed over the processors
385 DO iao = 1, nao
386 ck(1:3) = basisfun_center(1:3, iao)
387 ckdk = pbc(dk, ck, cell)
388 vecbuf_rmdc0(idir)%array(1, iao) = vecbuf_c0(1, iao)*ckdk(idir)
389 END DO ! iao
390 CALL cp_fm_set_submatrix(fm_rmd_mos(idir), vecbuf_rmdc0(idir)%array, &
391 1, istate, nao, 1, transpose=.true.)
392 END DO ! idir
393 END DO ! istate
394
395 DO idir = 1, 3
396 CALL set_vecp(idir, ii, iii)
397
398 !Add the second term to the idir component
399 CALL cp_fm_set_all(fm_work1, 0.0_dp)
400 CALL cp_dbcsr_sm_fm_multiply(op_ao(iii)%matrix, fm_rmd_mos(ii), &
401 fm_work1, ncol=nmo, alpha=-1.0_dp)
402 CALL cp_fm_scale_and_add(1.0_dp, rxp_psi0(ispin, idir), &
403 1.0_dp, fm_work1)
404
405 CALL cp_fm_set_all(fm_work1, 0.0_dp)
406 CALL cp_dbcsr_sm_fm_multiply(op_ao(ii)%matrix, fm_rmd_mos(iii), &
407 fm_work1, ncol=nmo, alpha=-1.0_dp)
408 CALL cp_fm_scale_and_add(1.0_dp, rxp_psi0(ispin, idir), &
409 -1.0_dp, fm_work1)
410
411 END DO ! idir
412
413 DO idir = 1, 3
414 CALL cp_fm_release(fm_rmd_mos(idir))
415 END DO
416 CALL cp_fm_release(fm_work1)
417
418 END DO ! ispin
419 END IF
420
421 DEALLOCATE (row_blk_sizes)
422
423 DEALLOCATE (first_sgf, last_sgf)
424
425 DEALLOCATE (vecbuf_c0)
426 DO idir = 1, 3
427 DEALLOCATE (vecbuf_rmdc0(idir)%array)
428 END DO
429
430 CALL timestop(handle)
431
432 END SUBROUTINE current_operators
433
434! **************************************************************************************************
435!> \brief ...
436!> \param issc_env ...
437!> \param qs_env ...
438!> \param iatom ...
439! **************************************************************************************************
440 SUBROUTINE issc_operators(issc_env, qs_env, iatom)
441
442 TYPE(issc_env_type) :: issc_env
443 TYPE(qs_environment_type), POINTER :: qs_env
444 INTEGER, INTENT(IN) :: iatom
445
446 CHARACTER(LEN=*), PARAMETER :: routinen = 'issc_operators'
447
448 INTEGER :: handle, idir, ispin, nmo, nspins, &
449 output_unit
450 LOGICAL :: do_dso, do_fc, do_pso, do_sd
451 REAL(dp) :: chk(20), r_i(3)
452 TYPE(cell_type), POINTER :: cell
453 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fc_psi0
454 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dso_psi0, efg_psi0, pso_psi0
455 TYPE(cp_fm_type), POINTER :: mo_coeff
456 TYPE(cp_logger_type), POINTER :: logger
457 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dso, matrix_efg, matrix_fc, &
458 matrix_pso
459 TYPE(dft_control_type), POINTER :: dft_control
460 TYPE(linres_control_type), POINTER :: linres_control
461 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
462 TYPE(mp_para_env_type), POINTER :: para_env
463 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
464 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
465 TYPE(section_vals_type), POINTER :: lr_section
466
467 CALL timeset(routinen, handle)
468
469 NULLIFY (matrix_fc, matrix_pso, matrix_efg)
470 NULLIFY (efg_psi0, pso_psi0, fc_psi0)
471
472 logger => cp_get_default_logger()
473 lr_section => section_vals_get_subs_vals(qs_env%input, &
474 "PROPERTIES%LINRES")
475
476 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
477 extension=".linresLog")
478
479 CALL get_qs_env(qs_env=qs_env, &
480 qs_kind_set=qs_kind_set, &
481 cell=cell, &
482 dft_control=dft_control, &
483 linres_control=linres_control, &
484 para_env=para_env, &
485 mos=mos, &
486 particle_set=particle_set)
487
488 nspins = dft_control%nspins
489
490 CALL get_issc_env(issc_env=issc_env, &
491 matrix_efg=matrix_efg, & !this is used only here alloc/dealloc here???
492 matrix_pso=matrix_pso, & !this is used only here alloc/dealloc here???
493 matrix_fc=matrix_fc, & !this is used only here alloc/dealloc here???
494 matrix_dso=matrix_dso, & !this is used only here alloc/dealloc here???
495 efg_psi0=efg_psi0, &
496 pso_psi0=pso_psi0, &
497 dso_psi0=dso_psi0, &
498 fc_psi0=fc_psi0, &
499 do_fc=do_fc, &
500 do_sd=do_sd, &
501 do_pso=do_pso, &
502 do_dso=do_dso)
503 !
504 !
505 r_i = particle_set(iatom)%r !pbc(particle_set(iatom)%r,cell)
506 !write(*,*) 'issc_operators iatom=',iatom,' r_i=',r_i
507 chk = 0.0_dp
508 !
509 !
510 !
511 ! Fermi contact integral
512 !IF(do_fc) THEN
513 IF (.true.) THEN ! for the moment we build it (regs)
514 CALL dbcsr_set(matrix_fc(1)%matrix, 0.0_dp)
515 CALL build_fermi_contact_matrix(qs_env, matrix_fc, r_i)
516
517 chk(1) = dbcsr_checksum(matrix_fc(1)%matrix)
518
519 IF (output_unit > 0) THEN
520 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| fermi_contact: CheckSum =', chk(1)
521 END IF
522 END IF
523 !
524 ! spin-orbit integral
525 !IF(do_pso) THEN
526 IF (.true.) THEN ! for the moment we build it (regs)
527 CALL dbcsr_set(matrix_pso(1)%matrix, 0.0_dp)
528 CALL dbcsr_set(matrix_pso(2)%matrix, 0.0_dp)
529 CALL dbcsr_set(matrix_pso(3)%matrix, 0.0_dp)
530 CALL build_pso_matrix(qs_env, matrix_pso, r_i)
531
532 chk(2) = dbcsr_checksum(matrix_pso(1)%matrix)
533 chk(3) = dbcsr_checksum(matrix_pso(2)%matrix)
534 chk(4) = dbcsr_checksum(matrix_pso(3)%matrix)
535
536 IF (output_unit > 0) THEN
537 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| pso_x: CheckSum =', chk(2)
538 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| pso_y: CheckSum =', chk(3)
539 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| pso_z: CheckSum =', chk(4)
540 END IF
541 END IF
542 !
543 ! electric field integral
544 !IF(do_sd) THEN
545 IF (.true.) THEN ! for the moment we build it (regs)
546 CALL dbcsr_set(matrix_efg(1)%matrix, 0.0_dp)
547 CALL dbcsr_set(matrix_efg(2)%matrix, 0.0_dp)
548 CALL dbcsr_set(matrix_efg(3)%matrix, 0.0_dp)
549 CALL dbcsr_set(matrix_efg(4)%matrix, 0.0_dp)
550 CALL dbcsr_set(matrix_efg(5)%matrix, 0.0_dp)
551 CALL dbcsr_set(matrix_efg(6)%matrix, 0.0_dp)
552 CALL build_efg_matrix(qs_env, matrix_efg, r_i)
553
554 chk(5) = dbcsr_checksum(matrix_efg(1)%matrix)
555 chk(6) = dbcsr_checksum(matrix_efg(2)%matrix)
556 chk(7) = dbcsr_checksum(matrix_efg(3)%matrix)
557 chk(8) = dbcsr_checksum(matrix_efg(4)%matrix)
558 chk(9) = dbcsr_checksum(matrix_efg(5)%matrix)
559 chk(10) = dbcsr_checksum(matrix_efg(6)%matrix)
560
561 IF (output_unit > 0) THEN
562 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg (3xx-rr)/3: CheckSum =', chk(5)
563 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg (3yy-rr)/3: CheckSum =', chk(6)
564 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg (3zz-rr)/3: CheckSum =', chk(7)
565 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg xy: CheckSum =', chk(8)
566 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg xz: CheckSum =', chk(9)
567 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| efg yz: CheckSum =', chk(10)
568 END IF
569 END IF
570 !
571 !
572 IF (output_unit > 0) THEN
573 WRITE (output_unit, '(T2,A,E23.16)') 'ISSC| all operator: CheckSum =', sum(chk(1:10))
574 END IF
575 !
576 !>>> debugging only here we build the dipole matrix... debugging the kernel...
577 IF (do_dso) THEN
578 CALL dbcsr_set(matrix_dso(1)%matrix, 0.0_dp)
579 CALL dbcsr_set(matrix_dso(2)%matrix, 0.0_dp)
580 CALL dbcsr_set(matrix_dso(3)%matrix, 0.0_dp)
581 CALL rrc_xyz_ao(matrix_dso, qs_env, (/0.0_dp, 0.0_dp, 0.0_dp/), 1)
582 END IF
583 !
584 ! multiply by the mos
585 DO ispin = 1, nspins
586 !
587 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
588 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
589 !
590 ! EFG
591 IF (do_sd) THEN
592 DO idir = 1, 6
593 CALL cp_dbcsr_sm_fm_multiply(matrix_efg(idir)%matrix, mo_coeff, &
594 efg_psi0(ispin, idir), ncol=nmo, &
595 alpha=1.0_dp)
596 END DO
597 END IF
598 !
599 ! PSO
600 IF (do_pso) THEN
601 DO idir = 1, 3
602 CALL cp_dbcsr_sm_fm_multiply(matrix_pso(idir)%matrix, mo_coeff, &
603 pso_psi0(ispin, idir), ncol=nmo, &
604 alpha=-1.0_dp)
605 END DO
606 END IF
607 !
608 ! FC
609 IF (do_fc) THEN
610 CALL cp_dbcsr_sm_fm_multiply(matrix_fc(1)%matrix, mo_coeff, &
611 fc_psi0(ispin), ncol=nmo, &
612 alpha=1.0_dp)
613 END IF
614 !
615 !>>> for debugging only
616 IF (do_dso) THEN
617 DO idir = 1, 3
618 CALL cp_dbcsr_sm_fm_multiply(matrix_dso(idir)%matrix, mo_coeff, &
619 dso_psi0(ispin, idir), ncol=nmo, &
620 alpha=-1.0_dp)
621 END DO
622 END IF
623 !<<< for debugging only
624 END DO
625
626 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
627 "PRINT%PROGRAM_RUN_INFO")
628
629 CALL timestop(handle)
630
631 END SUBROUTINE issc_operators
632
633! **************************************************************************************************
634!> \brief Calculate the dipole operator in the AO basis and its derivative wrt to MOs
635!>
636!> \param qs_env ...
637! **************************************************************************************************
638 SUBROUTINE polar_operators(qs_env)
639
640 TYPE(qs_environment_type), POINTER :: qs_env
641
642 LOGICAL :: do_periodic
643 TYPE(dft_control_type), POINTER :: dft_control
644 TYPE(polar_env_type), POINTER :: polar_env
645
646 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, polar_env=polar_env)
647 CALL get_polar_env(polar_env=polar_env, do_periodic=do_periodic)
648 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
649 IF (do_periodic) THEN
650 CALL polar_tb_operators_berry(qs_env)
651 ELSE
652 CALL polar_tb_operators_local(qs_env)
653 END IF
654 ELSE
655 IF (do_periodic) THEN
656 CALL polar_operators_berry(qs_env)
657 ELSE
658 CALL polar_operators_local(qs_env)
659 END IF
660 END IF
661
662 END SUBROUTINE polar_operators
663
664! **************************************************************************************************
665!> \brief Calculate the Berry phase operator in the AO basis and
666!> then the derivative of the Berry phase operator with respect to
667!> the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs;
668!> afterwards multiply with the ground state MO coefficients
669!>
670!> \param qs_env ...
671!> \par History
672!> 01.2013 created [SL]
673!> 06.2018 polar_env integrated into qs_env (MK)
674!> \author SL
675! **************************************************************************************************
676
677 SUBROUTINE polar_operators_berry(qs_env)
678
679 TYPE(qs_environment_type), POINTER :: qs_env
680
681 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_operators_berry'
682 COMPLEX(KIND=dp), PARAMETER :: one = (1.0_dp, 0.0_dp), &
683 zero = (0.0_dp, 0.0_dp)
684
685 COMPLEX(DP) :: zdet, zdeta
686 INTEGER :: handle, i, idim, ispin, nao, nmo, &
687 nspins, tmp_dim, z
688 LOGICAL :: do_raman
689 REAL(dp) :: kvec(3), maxocc
690 TYPE(cell_type), POINTER :: cell
691 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat
692 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_mat
693 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
694 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: op_fm_set, opvec
695 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: inv_work
696 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0
697 TYPE(cp_fm_type), POINTER :: mo_coeff
698 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
699 TYPE(dbcsr_type), POINTER :: cosmat, sinmat
700 TYPE(dft_control_type), POINTER :: dft_control
701 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
702 TYPE(mp_para_env_type), POINTER :: para_env
703 TYPE(polar_env_type), POINTER :: polar_env
704
705 CALL timeset(routinen, handle)
706
707 NULLIFY (dberry_psi0, sinmat, cosmat)
708 NULLIFY (polar_env)
709
710 NULLIFY (cell, dft_control, mos, matrix_s)
711 CALL get_qs_env(qs_env=qs_env, &
712 cell=cell, &
713 dft_control=dft_control, &
714 para_env=para_env, &
715 polar_env=polar_env, &
716 mos=mos, &
717 matrix_s=matrix_s)
718
719 nspins = dft_control%nspins
720
721 CALL get_polar_env(polar_env=polar_env, &
722 do_raman=do_raman, &
723 dberry_psi0=dberry_psi0)
724 !SL calculate dipole berry phase
725 IF (do_raman) THEN
726
727 DO i = 1, 3
728 DO ispin = 1, nspins
729 CALL cp_fm_set_all(dberry_psi0(i, ispin), 0.0_dp)
730 END DO
731 END DO
732
733 ! initialize all work matrices needed
734 ALLOCATE (opvec(2, dft_control%nspins))
735 ALLOCATE (op_fm_set(2, dft_control%nspins))
736 ALLOCATE (eigrmat(dft_control%nspins))
737 ALLOCATE (inv_mat(3, dft_control%nspins))
738 ALLOCATE (inv_work(2, 3, dft_control%nspins))
739
740 ! A bit to allocate for the wavefunction
741 DO ispin = 1, dft_control%nspins
742 NULLIFY (tmp_fm_struct, mo_coeff)
743 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
744 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
745 ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
746 DO i = 1, SIZE(op_fm_set, 1)
747 CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
748 CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
749 END DO
750 CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
751 CALL cp_fm_struct_release(tmp_fm_struct)
752 DO i = 1, 3
753 CALL cp_cfm_create(inv_mat(i, ispin), op_fm_set(1, ispin)%matrix_struct)
754 CALL cp_fm_create(inv_work(2, i, ispin), op_fm_set(2, ispin)%matrix_struct)
755 CALL cp_fm_create(inv_work(1, i, ispin), op_fm_set(1, ispin)%matrix_struct)
756 END DO
757 END DO
758
759 NULLIFY (cosmat, sinmat)
760 ALLOCATE (cosmat, sinmat)
761 CALL dbcsr_copy(cosmat, matrix_s(1)%matrix, 'COS MOM')
762 CALL dbcsr_copy(sinmat, matrix_s(1)%matrix, 'SIN MOM')
763
764 DO i = 1, 3
765 kvec(:) = twopi*cell%h_inv(i, :)
766 CALL dbcsr_set(cosmat, 0.0_dp)
767 CALL dbcsr_set(sinmat, 0.0_dp)
768 CALL build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec)
769
770 DO ispin = 1, dft_control%nspins ! spin
771 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
772
773 CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff, opvec(1, ispin), ncol=nmo)
774 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff, opvec(1, ispin), 0.0_dp, &
775 op_fm_set(1, ispin))
776 CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff, opvec(2, ispin), ncol=nmo)
777 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff, opvec(2, ispin), 0.0_dp, &
778 op_fm_set(2, ispin))
779
780 END DO
781
782 ! Second step invert C^T S_berry C
783 zdet = one
784 DO ispin = 1, dft_control%nspins
785 CALL cp_cfm_get_info(eigrmat(ispin), ncol_local=tmp_dim)
786 DO idim = 1, tmp_dim
787 eigrmat(ispin)%local_data(:, idim) = &
788 cmplx(op_fm_set(1, ispin)%local_data(:, idim), &
789 -op_fm_set(2, ispin)%local_data(:, idim), dp)
790 END DO
791 CALL cp_cfm_set_all(inv_mat(i, ispin), zero, one)
792 CALL cp_cfm_solve(eigrmat(ispin), inv_mat(i, ispin), zdeta)
793 END DO
794
795 ! Compute the derivative and add the result to mo_derivatives
796 DO ispin = 1, dft_control%nspins
797 CALL cp_cfm_get_info(eigrmat(ispin), ncol_local=tmp_dim)
798 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo, maxocc=maxocc)
799 DO z = 1, tmp_dim
800 inv_work(1, i, ispin)%local_data(:, z) = real(inv_mat(i, ispin)%local_data(:, z), dp)
801 inv_work(2, i, ispin)%local_data(:, z) = aimag(inv_mat(i, ispin)%local_data(:, z))
802 END DO
803 CALL parallel_gemm("N", "N", nao, nmo, nmo, -1.0_dp, opvec(1, ispin), inv_work(2, i, ispin), &
804 0.0_dp, dberry_psi0(i, ispin))
805 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, opvec(2, ispin), inv_work(1, i, ispin), &
806 1.0_dp, dberry_psi0(i, ispin))
807 END DO
808 END DO !x/y/z-direction
809 !SL we omit here the multiplication with hmat (this scaling back done at the end of the response calc)
810
811 DO ispin = 1, dft_control%nspins
812 CALL cp_cfm_release(eigrmat(ispin))
813 DO i = 1, 3
814 CALL cp_cfm_release(inv_mat(i, ispin))
815 END DO
816 END DO
817 DEALLOCATE (inv_mat)
818 DEALLOCATE (eigrmat)
819
820 CALL cp_fm_release(inv_work)
821 CALL cp_fm_release(opvec)
822 CALL cp_fm_release(op_fm_set)
823
824 CALL dbcsr_deallocate_matrix(cosmat)
825 CALL dbcsr_deallocate_matrix(sinmat)
826
827 END IF ! do_raman
828
829 CALL timestop(handle)
830
831 END SUBROUTINE polar_operators_berry
832
833! **************************************************************************************************
834!> \brief Calculate the Berry phase operator in the AO basis and
835!> then the derivative of the Berry phase operator with respect to
836!> the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs;
837!> afterwards multiply with the ground state MO coefficients
838!>
839!> \param qs_env ...
840!> \par History
841!> 01.2013 created [SL]
842!> 06.2018 polar_env integrated into qs_env (MK)
843!> 08.2020 adapt for xTB/DFTB (JHU)
844!> \author SL
845! **************************************************************************************************
846
847 SUBROUTINE polar_tb_operators_berry(qs_env)
848
849 TYPE(qs_environment_type), POINTER :: qs_env
850
851 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_tb_operators_berry'
852
853 COMPLEX(dp) :: zdeta
854 INTEGER :: blk, handle, i, icol, idir, irow, ispin, &
855 nmo, nspins
856 LOGICAL :: do_raman, found
857 REAL(dp) :: dd, fdir
858 REAL(dp), DIMENSION(3) :: kvec, ria, rib
859 REAL(dp), DIMENSION(3, 3) :: hmat
860 REAL(dp), DIMENSION(:, :), POINTER :: d_block, s_block
861 TYPE(cell_type), POINTER :: cell
862 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0
863 TYPE(cp_fm_type), POINTER :: mo_coeff
864 TYPE(dbcsr_iterator_type) :: iter
865 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
866 TYPE(dft_control_type), POINTER :: dft_control
867 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
868 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
869 TYPE(polar_env_type), POINTER :: polar_env
870
871 CALL timeset(routinen, handle)
872
873 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
874 cell=cell, particle_set=particle_set, &
875 polar_env=polar_env, mos=mos, matrix_s=matrix_s)
876
877 nspins = dft_control%nspins
878
879 CALL get_polar_env(polar_env=polar_env, &
880 do_raman=do_raman, &
881 dberry_psi0=dberry_psi0)
882
883 IF (do_raman) THEN
884
885 ALLOCATE (dipmat(3))
886 DO i = 1, 3
887 ALLOCATE (dipmat(i)%matrix)
888 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole')
889 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
890 END DO
891
892 hmat = cell%hmat(:, :)/twopi
893
894 CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix)
895 DO WHILE (dbcsr_iterator_blocks_left(iter))
896 NULLIFY (s_block, d_block)
897 CALL dbcsr_iterator_next_block(iter, irow, icol, s_block, blk)
898 ria = particle_set(irow)%r
899 rib = particle_set(icol)%r
900 DO idir = 1, 3
901 kvec(:) = twopi*cell%h_inv(idir, :)
902 dd = sum(kvec(:)*ria(:))
903 zdeta = cmplx(cos(dd), sin(dd), kind=dp)
904 fdir = aimag(log(zdeta))
905 dd = sum(kvec(:)*rib(:))
906 zdeta = cmplx(cos(dd), sin(dd), kind=dp)
907 fdir = fdir + aimag(log(zdeta))
908 CALL dbcsr_get_block_p(matrix=dipmat(idir)%matrix, &
909 row=irow, col=icol, block=d_block, found=found)
910 cpassert(found)
911 d_block = d_block + 0.5_dp*fdir*s_block
912 END DO
913 END DO
914 CALL dbcsr_iterator_stop(iter)
915
916 ! Compute the derivative and add the result to mo_derivatives
917 DO ispin = 1, dft_control%nspins ! spin
918 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
919 DO i = 1, 3
920 CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, &
921 dberry_psi0(i, ispin), ncol=nmo)
922 END DO !x/y/z-direction
923 END DO
924
925 DO i = 1, 3
926 CALL dbcsr_deallocate_matrix(dipmat(i)%matrix)
927 END DO
928 DEALLOCATE (dipmat)
929
930 END IF ! do_raman
931
932 CALL timestop(handle)
933 END SUBROUTINE polar_tb_operators_berry
934
935! **************************************************************************************************
936!> \brief Calculate the Berry phase operator in the AO basis and
937!> then the derivative of the Berry phase operator with respect to
938!> the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs;
939!> afterwards multiply with the ground state MO coefficients
940!>
941!> \param qs_env ...
942!> \par History
943!> 01.2013 created [SL]
944!> 06.2018 polar_env integrated into qs_env (MK)
945!> \author SL
946! **************************************************************************************************
947 SUBROUTINE polar_operators_local(qs_env)
948
949 TYPE(qs_environment_type), POINTER :: qs_env
950
951 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_operators_local'
952
953 INTEGER :: handle, i, ispin, nmo, nspins
954 LOGICAL :: do_raman
955 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0
956 TYPE(cp_fm_type), POINTER :: mo_coeff
957 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
958 TYPE(dft_control_type), POINTER :: dft_control
959 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
960 TYPE(polar_env_type), POINTER :: polar_env
961
962 CALL timeset(routinen, handle)
963
964 CALL get_qs_env(qs_env=qs_env, &
965 dft_control=dft_control, &
966 polar_env=polar_env, &
967 mos=mos, &
968 matrix_s=matrix_s)
969
970 nspins = dft_control%nspins
971
972 CALL get_polar_env(polar_env=polar_env, &
973 do_raman=do_raman, &
974 dberry_psi0=dberry_psi0)
975
976 !SL calculate dipole berry phase
977 IF (do_raman) THEN
978
979 ALLOCATE (dipmat(3))
980 DO i = 1, 3
981 ALLOCATE (dipmat(i)%matrix)
982 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole')
983 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
984 END DO
985 CALL build_local_moment_matrix(qs_env, dipmat, 1)
986
987 ! Compute the derivative and add the result to mo_derivatives
988 DO ispin = 1, dft_control%nspins ! spin
989 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
990 DO i = 1, 3
991 CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, &
992 dberry_psi0(i, ispin), ncol=nmo)
993 END DO !x/y/z-direction
994 END DO
995
996 DO i = 1, 3
997 CALL dbcsr_deallocate_matrix(dipmat(i)%matrix)
998 END DO
999 DEALLOCATE (dipmat)
1000
1001 END IF ! do_raman
1002
1003 CALL timestop(handle)
1004
1005 END SUBROUTINE polar_operators_local
1006
1007! **************************************************************************************************
1008!> \brief Calculate the local dipole operator in the AO basis
1009!> afterwards multiply with the ground state MO coefficients
1010!>
1011!> \param qs_env ...
1012!> \par History
1013!> 01.2013 created [SL]
1014!> 06.2018 polar_env integrated into qs_env (MK)
1015!> 08.2020 TB version (JHU)
1016!> \author SL
1017! **************************************************************************************************
1018 SUBROUTINE polar_tb_operators_local(qs_env)
1019
1020 TYPE(qs_environment_type), POINTER :: qs_env
1021
1022 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_tb_operators_local'
1023
1024 INTEGER :: blk, handle, i, icol, irow, ispin, nmo, &
1025 nspins
1026 LOGICAL :: do_raman, found
1027 REAL(dp) :: fdir
1028 REAL(dp), DIMENSION(3) :: ria, rib
1029 REAL(dp), DIMENSION(:, :), POINTER :: d_block, s_block
1030 TYPE(cell_type), POINTER :: cell
1031 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0
1032 TYPE(cp_fm_type), POINTER :: mo_coeff
1033 TYPE(dbcsr_iterator_type) :: iter
1034 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
1035 TYPE(dft_control_type), POINTER :: dft_control
1036 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1037 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1038 TYPE(polar_env_type), POINTER :: polar_env
1039
1040 CALL timeset(routinen, handle)
1041
1042 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
1043 cell=cell, particle_set=particle_set, &
1044 polar_env=polar_env, mos=mos, matrix_s=matrix_s)
1045
1046 nspins = dft_control%nspins
1047
1048 CALL get_polar_env(polar_env=polar_env, &
1049 do_raman=do_raman, &
1050 dberry_psi0=dberry_psi0)
1051
1052 IF (do_raman) THEN
1053
1054 ALLOCATE (dipmat(3))
1055 DO i = 1, 3
1056 ALLOCATE (dipmat(i)%matrix)
1057 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole')
1058 END DO
1059
1060 CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix)
1061 DO WHILE (dbcsr_iterator_blocks_left(iter))
1062 NULLIFY (s_block, d_block)
1063 CALL dbcsr_iterator_next_block(iter, irow, icol, s_block, blk)
1064 ria = particle_set(irow)%r
1065 ria = pbc(ria, cell)
1066 rib = particle_set(icol)%r
1067 rib = pbc(rib, cell)
1068 DO i = 1, 3
1069 CALL dbcsr_get_block_p(matrix=dipmat(i)%matrix, &
1070 row=irow, col=icol, block=d_block, found=found)
1071 cpassert(found)
1072 fdir = 0.5_dp*(ria(i) + rib(i))
1073 d_block = s_block*fdir
1074 END DO
1075 END DO
1076 CALL dbcsr_iterator_stop(iter)
1077
1078 ! Compute the derivative and add the result to mo_derivatives
1079 DO ispin = 1, dft_control%nspins ! spin
1080 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1081 DO i = 1, 3
1082 CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, &
1083 dberry_psi0(i, ispin), ncol=nmo)
1084 END DO !x/y/z-direction
1085 END DO
1086
1087 DO i = 1, 3
1088 CALL dbcsr_deallocate_matrix(dipmat(i)%matrix)
1089 END DO
1090 DEALLOCATE (dipmat)
1091
1092 END IF ! do_raman
1093
1094 CALL timestop(handle)
1095
1096 END SUBROUTINE polar_tb_operators_local
1097
1098! **************************************************************************************************
1099!> \brief ...
1100!> \param a ...
1101!> \param b ...
1102!> \param c ...
1103!> \return ...
1104! **************************************************************************************************
1105 FUNCTION fac_vecp(a, b, c) RESULT(factor)
1106
1107 INTEGER :: a, b, c
1108 REAL(dp) :: factor
1109
1110 factor = 0.0_dp
1111
1112 IF ((b .EQ. a + 1 .OR. b .EQ. a - 2) .AND. (c .EQ. b + 1 .OR. c .EQ. b - 2)) THEN
1113 factor = 1.0_dp
1114 ELSEIF ((b .EQ. a - 1 .OR. b .EQ. a + 2) .AND. (c .EQ. b - 1 .OR. c .EQ. b + 2)) THEN
1115 factor = -1.0_dp
1116 END IF
1117
1118 END FUNCTION fac_vecp
1119
1120! **************************************************************************************************
1121!> \brief ...
1122!> \param ii ...
1123!> \param iii ...
1124!> \return ...
1125! **************************************************************************************************
1126 FUNCTION ind_m2(ii, iii) RESULT(i)
1127
1128 INTEGER :: ii, iii, i
1129
1130 INTEGER :: l(3)
1131
1132 i = 0
1133 l(1:3) = 0
1134 IF (ii == 0) THEN
1135 l(iii) = 1
1136 ELSEIF (iii == 0) THEN
1137 l(ii) = 1
1138 ELSEIF (ii == iii) THEN
1139 l(ii) = 2
1140 i = coset(l(1), l(2), l(3)) - 1
1141 ELSE
1142 l(ii) = 1
1143 l(iii) = 1
1144 END IF
1145 i = coset(l(1), l(2), l(3)) - 1
1146 END FUNCTION ind_m2
1147
1148! **************************************************************************************************
1149!> \brief ...
1150!> \param i1 ...
1151!> \param i2 ...
1152!> \param i3 ...
1153! **************************************************************************************************
1154 SUBROUTINE set_vecp(i1, i2, i3)
1155
1156 INTEGER, INTENT(IN) :: i1
1157 INTEGER, INTENT(OUT) :: i2, i3
1158
1159 IF (i1 == 1) THEN
1160 i2 = 2
1161 i3 = 3
1162 ELSEIF (i1 == 2) THEN
1163 i2 = 3
1164 i3 = 1
1165 ELSEIF (i1 == 3) THEN
1166 i2 = 1
1167 i3 = 2
1168 ELSE
1169 END IF
1170
1171 END SUBROUTINE set_vecp
1172! **************************************************************************************************
1173!> \brief ...
1174!> \param i1 ...
1175!> \param i2 ...
1176!> \param i3 ...
1177! **************************************************************************************************
1178 SUBROUTINE set_vecp_rev(i1, i2, i3)
1179
1180 INTEGER, INTENT(IN) :: i1, i2
1181 INTEGER, INTENT(OUT) :: i3
1182
1183 IF ((i1 + i2) == 3) THEN
1184 i3 = 3
1185 ELSEIF ((i1 + i2) == 4) THEN
1186 i3 = 2
1187 ELSEIF ((i1 + i2) == 5) THEN
1188 i3 = 1
1189 ELSE
1190 END IF
1191
1192 END SUBROUTINE set_vecp_rev
1193
1194! **************************************************************************************************
1195!> \brief scale a matrix as a_ij = a_ij * pbc(rc(:,j),ra(:,i))(ixyz)
1196!> \param matrix ...
1197!> \param ra ...
1198!> \param rc ...
1199!> \param cell ...
1200!> \param ixyz ...
1201!> \author vw
1202! **************************************************************************************************
1203 SUBROUTINE fm_scale_by_pbc_ac(matrix, ra, rc, cell, ixyz)
1204 TYPE(cp_fm_type), INTENT(IN) :: matrix
1205 REAL(kind=dp), DIMENSION(:, :), INTENT(in) :: ra, rc
1206 TYPE(cell_type), POINTER :: cell
1207 INTEGER, INTENT(IN) :: ixyz
1208
1209 CHARACTER(LEN=*), PARAMETER :: routinen = 'fm_scale_by_pbc_AC'
1210
1211 INTEGER :: handle, icol_global, icol_local, irow_global, irow_local, m, mypcol, myprow, n, &
1212 ncol_block, ncol_global, ncol_local, npcol, nprow, nrow_block, nrow_global, nrow_local
1213 REAL(kind=dp) :: dist(3), rra(3), rrc(3)
1214 REAL(kind=dp), DIMENSION(:, :), POINTER :: a
1215
1216 CALL timeset(routinen, handle)
1217
1218 myprow = matrix%matrix_struct%context%mepos(1)
1219 mypcol = matrix%matrix_struct%context%mepos(2)
1220 nprow = matrix%matrix_struct%context%num_pe(1)
1221 npcol = matrix%matrix_struct%context%num_pe(2)
1222
1223 nrow_block = matrix%matrix_struct%nrow_block
1224 ncol_block = matrix%matrix_struct%ncol_block
1225 nrow_global = matrix%matrix_struct%nrow_global
1226 ncol_global = matrix%matrix_struct%ncol_global
1227 nrow_local = matrix%matrix_struct%nrow_locals(myprow)
1228 ncol_local = matrix%matrix_struct%ncol_locals(mypcol)
1229
1230 n = SIZE(rc, 2)
1231 m = SIZE(ra, 2)
1232
1233 a => matrix%local_data
1234 DO icol_local = 1, ncol_local
1235 icol_global = cp_fm_indxl2g(icol_local, ncol_block, mypcol, &
1236 matrix%matrix_struct%first_p_pos(2), npcol)
1237 IF (icol_global .GT. n) cycle
1238 rrc = rc(:, icol_global)
1239 DO irow_local = 1, nrow_local
1240 irow_global = cp_fm_indxl2g(irow_local, nrow_block, myprow, &
1241 matrix%matrix_struct%first_p_pos(1), nprow)
1242 IF (irow_global .GT. m) cycle
1243 rra = ra(:, irow_global)
1244 dist = pbc(rrc, rra, cell)
1245 a(irow_local, icol_local) = a(irow_local, icol_local)*dist(ixyz)
1246 END DO
1247 END DO
1248
1249 CALL timestop(handle)
1250
1251 END SUBROUTINE fm_scale_by_pbc_ac
1252
1253END MODULE qs_linres_op
1254
cell_types::pbc
Definition cell_types.F:92
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_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_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_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:607
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_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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
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_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_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_indxl2g
integer function, public cp_fm_indxl2g(indxloc, nb, iproc, isrcproc, nprocs)
wrapper to scalapack function INDXL2G that computes the global index of a distributed matrix entry po...
Definition cp_fm_types.F:2585
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_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:768
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_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:901
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_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
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::one
real(kind=dp), parameter, public one
Definition mathconstants.F:123
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::zero
real(kind=dp), parameter, public zero
Definition mathconstants.F:123
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_elec_field
Distribution of the electric field gradient integral matrix.
Definition qs_elec_field.F:13
qs_elec_field::build_efg_matrix
subroutine, public build_efg_matrix(qs_env, matrix_efg, rc)
Calculation of the electric field gradient matrix over Cartesian Gaussian functions.
Definition qs_elec_field.F:75
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_fermi_contact
Distribution of the Fermi contact integral matrix.
Definition qs_fermi_contact.F:13
qs_fermi_contact::build_fermi_contact_matrix
subroutine, public build_fermi_contact_matrix(qs_env, matrix_fc, rc)
Calculation of the Fermi contact matrix over Cartesian Gaussian functions.
Definition qs_fermi_contact.F:75
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_linres_op
Calculate the operators p rxp and D needed in the optimization of the different contribution of the f...
Definition qs_linres_op.F:18
qs_linres_op::ind_m2
integer function, public ind_m2(ii, iii)
...
Definition qs_linres_op.F:1127
qs_linres_op::current_operators
subroutine, public current_operators(current_env, qs_env)
Calculate the first order hamiltonian applied to the ao and then apply them to the ground state orbit...
Definition qs_linres_op.F:116
qs_linres_op::set_vecp
subroutine, public set_vecp(i1, i2, i3)
...
Definition qs_linres_op.F:1155
qs_linres_op::fac_vecp
real(dp) function, public fac_vecp(a, b, c)
...
Definition qs_linres_op.F:1106
qs_linres_op::polar_operators
subroutine, public polar_operators(qs_env)
Calculate the dipole operator in the AO basis and its derivative wrt to MOs.
Definition qs_linres_op.F:639
qs_linres_op::fm_scale_by_pbc_ac
subroutine, public fm_scale_by_pbc_ac(matrix, ra, rc, cell, ixyz)
scale a matrix as a_ij = a_ij * pbc(rc(:,j),ra(:,i))(ixyz)
Definition qs_linres_op.F:1204
qs_linres_op::set_vecp_rev
subroutine, public set_vecp_rev(i1, i2, i3)
...
Definition qs_linres_op.F:1179
qs_linres_op::issc_operators
subroutine, public issc_operators(issc_env, qs_env, iatom)
...
Definition qs_linres_op.F:441
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_linres_types::get_current_env
subroutine, public get_current_env(current_env, simple_done, simple_converged, full_done, nao, nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_d, p_psi0, rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, chi_pbc, psi0_order)
...
Definition qs_linres_types.F:426
qs_linres_types::get_issc_env
subroutine, public get_issc_env(issc_env, issc_on_atom_list, issc_gapw_radius, issc_loc, do_fc, do_sd, do_pso, do_dso, issc, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, matrix_efg, matrix_pso, matrix_dso, matrix_fc)
...
Definition qs_linres_types.F:558
qs_linres_types::get_polar_env
subroutine, public get_polar_env(polar_env, do_raman, do_periodic, dberry_psi0, polar, psi1_dberry, run_stopped)
...
Definition qs_linres_types.F:1239
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
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_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:558
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::build_ang_mom_matrix
subroutine, public build_ang_mom_matrix(qs_env, matrix, rc)
Calculation of the angular momentum matrix over Cartesian Gaussian functions.
Definition qs_operators_ao.F:444
qs_operators_ao::build_lin_mom_matrix
subroutine, public build_lin_mom_matrix(qs_env, matrix)
Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
Definition qs_operators_ao.F:74
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_spin_orbit
Distribution of the spin orbit integral matrix.
Definition qs_spin_orbit.F:13
qs_spin_orbit::build_pso_matrix
subroutine, public build_pso_matrix(qs_env, matrix_so, rc)
Calculation of the paramagnetic spin orbit matrix over Cartesian Gaussian functions.
Definition qs_spin_orbit.F:74
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_array_utils::cp_2d_i_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:231
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
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_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_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
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_linres_types::current_env_type
Definition qs_linres_types.F:94
qs_linres_types::issc_env_type
Definition qs_linres_types.F:146
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
qs_linres_types::polar_env_type
Definition qs_linres_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