Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
10 : !> \par History
11 : !> added angular moments (JGH 11.2012)
12 : !> \author JGH (20.07.2006)
13 : ! **************************************************************************************************
14 : MODULE qs_moments
15 : USE ai_angmom, ONLY: angmom
16 : USE ai_moments, ONLY: contract_cossin, &
17 : cossin, &
18 : diff_momop, &
19 : diff_momop2, &
20 : diff_momop_velocity, &
21 : moment
22 : USE atomic_kind_types, ONLY: atomic_kind_type, &
23 : get_atomic_kind
24 : USE basis_set_types, ONLY: gto_basis_set_p_type, &
25 : gto_basis_set_type
26 : USE bibliography, ONLY: Mattiat2019, &
27 : cite_reference
28 : USE block_p_types, ONLY: block_p_type
29 : USE cell_types, ONLY: cell_type, &
30 : pbc, &
31 : get_cell
32 : USE commutator_rpnl, ONLY: build_com_mom_nl
33 : USE cp_cfm_basic_linalg, ONLY: cp_cfm_det
34 : USE cp_cfm_types, ONLY: cp_cfm_create, &
35 : cp_cfm_get_info, &
36 : cp_cfm_release, &
37 : cp_cfm_type
38 : USE cp_control_types, ONLY: dft_control_type
39 : USE cp_dbcsr_api, ONLY: &
40 : dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, &
41 : dbcsr_get_block_p, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_set, dbcsr_type, &
42 : dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric
43 : USE cp_dbcsr_contrib, ONLY: dbcsr_dot, &
44 : dbcsr_trace
45 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
46 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply, &
47 : dbcsr_allocate_matrix_set, &
48 : dbcsr_deallocate_matrix_set
49 : USE cp_fm_struct, ONLY: cp_fm_struct_create, &
50 : cp_fm_struct_double, &
51 : cp_fm_struct_release, &
52 : cp_fm_struct_type
53 : USE cp_fm_types, ONLY: cp_fm_create, &
54 : cp_fm_get_info, &
55 : cp_fm_release, &
56 : cp_fm_set_all, &
57 : cp_fm_type
58 : USE cp_result_methods, ONLY: cp_results_erase, &
59 : put_results
60 : USE cp_result_types, ONLY: cp_result_type
61 : USE distribution_1d_types, ONLY: distribution_1d_type
62 : USE kinds, ONLY: default_string_length, &
63 : dp, &
64 : max_line_length
65 : USE kpoint_k_r_trafo_simple, ONLY: replicate_rs_matrices, &
66 : rs_to_kp
67 : USE kpoint_methods, ONLY: kpoint_init_cell_index, &
68 : kpoint_initialize
69 : USE kpoint_types, ONLY: get_kpoint_info, &
70 : kpoint_type, &
71 : kpoint_create, &
72 : kpoint_release, &
73 : read_kpoint_section
74 : USE mathconstants, ONLY: pi, &
75 : twopi, &
76 : gaussi, &
77 : z_zero
78 : USE message_passing, ONLY: mp_para_env_type
79 : USE moments_utils, ONLY: get_reference_point
80 : USE orbital_pointers, ONLY: current_maxl, &
81 : indco, &
82 : ncoset
83 : USE parallel_gemm_api, ONLY: parallel_gemm
84 : USE particle_methods, ONLY: get_particle_set
85 : USE particle_types, ONLY: particle_type
86 : USE physcon, ONLY: bohr, &
87 : debye, &
88 : angstrom
89 : USE qs_environment_types, ONLY: get_qs_env, &
90 : qs_environment_type
91 : USE qs_kind_types, ONLY: get_qs_kind, &
92 : get_qs_kind_set, &
93 : qs_kind_type
94 : USE qs_ks_types, ONLY: get_ks_env, &
95 : qs_ks_env_type
96 : USE qs_mo_types, ONLY: get_mo_set, &
97 : mo_set_type
98 : USE qs_neighbor_list_types, ONLY: get_iterator_info, &
99 : neighbor_list_iterate, &
100 : neighbor_list_iterator_create, &
101 : neighbor_list_iterator_p_type, &
102 : neighbor_list_iterator_release, &
103 : neighbor_list_set_p_type
104 : USE qs_operators_ao, ONLY: build_lin_mom_matrix
105 : USE qs_rho_types, ONLY: qs_rho_get, &
106 : qs_rho_type
107 : USE rt_propagation_types, ONLY: get_rtp, &
108 : rt_prop_type
109 : USE cp_parser_methods, ONLY: read_float_object
110 : USE input_section_types, ONLY: section_vals_get, &
111 : section_vals_get_subs_vals, &
112 : section_vals_type, &
113 : section_vals_val_get
114 : USE mathlib, ONLY: geeig_right, &
115 : gemm_square
116 : USE string_utilities, ONLY: uppercase
117 :
118 : #include "./base/base_uses.f90"
119 :
120 : IMPLICIT NONE
121 :
122 : PRIVATE
123 :
124 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_moments'
125 :
126 : ! Public subroutines
127 : PUBLIC :: build_berry_moment_matrix, build_local_moment_matrix
128 : PUBLIC :: build_berry_kpoint_matrix, build_local_magmom_matrix
129 : PUBLIC :: qs_moment_berry_phase, qs_moment_locop
130 : PUBLIC :: qs_moment_kpoints, build_local_moment_matrix_rs_img
131 : PUBLIC :: dipole_deriv_ao
132 : PUBLIC :: build_local_moments_der_matrix
133 : PUBLIC :: build_dsdv_moments
134 : PUBLIC :: dipole_velocity_deriv
135 :
136 : CONTAINS
137 :
138 : ! *****************************************************************************
139 : !> \brief This returns the derivative of the moment integrals [a|\mu|b], with respect
140 : !> to the basis function on the right
141 : !> difdip(beta, alpha) = < mu | r_beta | ∂_alpha nu > * (mu - nu)
142 : !> \param qs_env ...
143 : !> \param difdip ...
144 : !> \param order The order of the derivative (1 for dipole moment)
145 : !> \param lambda The atom on which we take the derivative
146 : !> \param rc ...
147 : !> \author Edward Ditler
148 : ! **************************************************************************************************
149 6 : SUBROUTINE dipole_velocity_deriv(qs_env, difdip, order, lambda, rc)
150 : TYPE(qs_environment_type), POINTER :: qs_env
151 : TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(INOUT) :: difdip
152 : INTEGER, INTENT(IN) :: order, lambda
153 : REAL(KIND=dp), DIMENSION(3) :: rc
154 :
155 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dipole_velocity_deriv'
156 :
157 : INTEGER :: handle, i, iatom, icol, idir, ikind, inode, irow, iset, j, jatom, jkind, jset, &
158 : last_jatom, lda, ldab, ldb, M_dim, maxsgf, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, &
159 : sgfb
160 : LOGICAL :: found
161 : REAL(dp) :: dab
162 : REAL(dp), DIMENSION(3) :: ra, rab, rac, rb, rbc
163 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
164 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
165 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: difmab, difmab2
166 6 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:, :) :: mint, mint2
167 : TYPE(cell_type), POINTER :: cell
168 6 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
169 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
170 : TYPE(neighbor_list_iterator_p_type), &
171 6 : DIMENSION(:), POINTER :: nl_iterator
172 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
173 6 : POINTER :: sab_all
174 6 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
175 6 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
176 : TYPE(qs_kind_type), POINTER :: qs_kind
177 :
178 6 : CALL timeset(routineN, handle)
179 :
180 6 : NULLIFY (cell, particle_set, qs_kind_set, sab_all)
181 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, &
182 6 : qs_kind_set=qs_kind_set, sab_all=sab_all)
183 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
184 6 : maxco=ldab, maxsgf=maxsgf)
185 :
186 6 : nkind = SIZE(qs_kind_set)
187 6 : natom = SIZE(particle_set)
188 :
189 6 : M_dim = ncoset(order) - 1
190 :
191 30 : ALLOCATE (basis_set_list(nkind))
192 :
193 30 : ALLOCATE (mab(ldab, ldab, M_dim))
194 36 : ALLOCATE (difmab2(ldab, ldab, M_dim, 3))
195 24 : ALLOCATE (work(ldab, maxsgf))
196 78 : ALLOCATE (mint(3, 3))
197 78 : ALLOCATE (mint2(3, 3))
198 :
199 4920 : mab(1:ldab, 1:ldab, 1:M_dim) = 0.0_dp
200 14766 : difmab2(1:ldab, 1:ldab, 1:M_dim, 1:3) = 0.0_dp
201 414 : work(1:ldab, 1:maxsgf) = 0.0_dp
202 :
203 24 : DO i = 1, 3
204 78 : DO j = 1, 3
205 54 : NULLIFY (mint(i, j)%block)
206 72 : NULLIFY (mint2(i, j)%block)
207 : END DO
208 : END DO
209 :
210 : ! Set the basis_set_list(nkind) to point to the corresponding basis sets
211 18 : DO ikind = 1, nkind
212 12 : qs_kind => qs_kind_set(ikind)
213 12 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
214 18 : IF (ASSOCIATED(basis_set_a)) THEN
215 12 : basis_set_list(ikind)%gto_basis_set => basis_set_a
216 : ELSE
217 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
218 : END IF
219 : END DO
220 :
221 6 : CALL neighbor_list_iterator_create(nl_iterator, sab_all)
222 33 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
223 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
224 27 : iatom=iatom, jatom=jatom, r=rab)
225 :
226 27 : basis_set_a => basis_set_list(ikind)%gto_basis_set
227 27 : basis_set_b => basis_set_list(jkind)%gto_basis_set
228 27 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
229 27 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
230 :
231 : ASSOCIATE ( &
232 : ! basis ikind
233 : first_sgfa => basis_set_a%first_sgf, &
234 : la_max => basis_set_a%lmax, &
235 : la_min => basis_set_a%lmin, &
236 : npgfa => basis_set_a%npgf, &
237 : nsgfa => basis_set_a%nsgf_set, &
238 : rpgfa => basis_set_a%pgf_radius, &
239 : set_radius_a => basis_set_a%set_radius, &
240 : sphi_a => basis_set_a%sphi, &
241 : zeta => basis_set_a%zet, &
242 : ! basis jkind, &
243 : first_sgfb => basis_set_b%first_sgf, &
244 : lb_max => basis_set_b%lmax, &
245 : lb_min => basis_set_b%lmin, &
246 : npgfb => basis_set_b%npgf, &
247 : nsgfb => basis_set_b%nsgf_set, &
248 : rpgfb => basis_set_b%pgf_radius, &
249 : set_radius_b => basis_set_b%set_radius, &
250 : sphi_b => basis_set_b%sphi, &
251 : zetb => basis_set_b%zet)
252 :
253 27 : nseta = basis_set_a%nset
254 27 : nsetb = basis_set_b%nset
255 :
256 18 : IF (inode == 1) last_jatom = 0
257 :
258 : ! this guarantees minimum image convention
259 : ! anything else would not make sense
260 27 : IF (jatom == last_jatom) THEN
261 : CYCLE
262 : END IF
263 :
264 27 : last_jatom = jatom
265 :
266 27 : irow = iatom
267 27 : icol = jatom
268 :
269 108 : DO i = 1, 3
270 351 : DO j = 1, 3
271 243 : NULLIFY (mint(i, j)%block)
272 : CALL dbcsr_get_block_p(matrix=difdip(i, j)%matrix, &
273 : row=irow, col=icol, BLOCK=mint(i, j)%block, &
274 243 : found=found)
275 243 : CPASSERT(found)
276 2025 : mint(i, j)%block = 0._dp
277 : END DO
278 : END DO
279 :
280 : ! With and without MIC, rab(:) is the vector giving us the coordinates of rb.
281 27 : ra = pbc(particle_set(iatom)%r(:), cell)
282 108 : rb(:) = ra(:) + rab(:)
283 27 : rac = pbc(rc, ra, cell)
284 108 : rbc = rac + rab
285 108 : dab = norm2(rab)
286 :
287 81 : DO iset = 1, nseta
288 27 : ncoa = npgfa(iset)*ncoset(la_max(iset))
289 27 : sgfa = first_sgfa(1, iset)
290 81 : DO jset = 1, nsetb
291 27 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
292 27 : ncob = npgfb(jset)*ncoset(lb_max(jset))
293 27 : sgfb = first_sgfb(1, jset)
294 27 : ldab = MAX(ncoa, ncob)
295 27 : lda = ncoset(la_max(iset))*npgfa(iset)
296 27 : ldb = ncoset(lb_max(jset))*npgfb(jset)
297 162 : ALLOCATE (difmab(lda, ldb, M_dim, 3))
298 :
299 : ! Calculate integral difmab(beta, alpha) = (a|r_beta|db_alpha)
300 : ! difmab(beta, alpha) = < a | r_beta | ∂_alpha b >
301 : ! difmab(j, idir) = < a | r_j | ∂_idir b >
302 : CALL diff_momop_velocity(la_max(iset), npgfa(iset), zeta(:, iset), &
303 : rpgfa(:, iset), la_min(iset), lb_max(jset), npgfb(jset), &
304 : zetb(:, jset), rpgfb(:, jset), lb_min(jset), order, rac, rbc, &
305 27 : difmab, lambda=lambda, iatom=iatom, jatom=jatom)
306 :
307 : ! *** Contraction step ***
308 :
309 108 : DO idir = 1, 3 ! derivative of AO function
310 351 : DO j = 1, 3 ! position operator r_j
311 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
312 : 1.0_dp, difmab(1, 1, j, idir), SIZE(difmab, 1), &
313 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
314 243 : 0.0_dp, work(1, 1), SIZE(work, 1))
315 :
316 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
317 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
318 : work(1, 1), SIZE(work, 1), &
319 : 1.0_dp, mint(j, idir)%block(sgfa, sgfb), &
320 324 : SIZE(mint(j, idir)%block, 1))
321 : END DO !j
322 : END DO !idir
323 54 : DEALLOCATE (difmab)
324 : END DO !jset
325 : END DO !iset
326 : END ASSOCIATE
327 : END DO!iterator
328 :
329 6 : CALL neighbor_list_iterator_release(nl_iterator)
330 :
331 24 : DO i = 1, 3
332 78 : DO j = 1, 3
333 72 : NULLIFY (mint(i, j)%block)
334 : END DO
335 : END DO
336 :
337 6 : DEALLOCATE (mab, difmab2, basis_set_list, work, mint, mint2)
338 :
339 6 : CALL timestop(handle)
340 18 : END SUBROUTINE dipole_velocity_deriv
341 :
342 : ! **************************************************************************************************
343 : !> \brief Builds the moments for the derivative of the overlap with respect to nuclear velocities
344 : !> \param qs_env ...
345 : !> \param moments ...
346 : !> \param nmoments ...
347 : !> \param ref_point ...
348 : !> \param ref_points ...
349 : !> \param basis_type ...
350 : !> \author Edward Ditler
351 : ! **************************************************************************************************
352 6 : SUBROUTINE build_dsdv_moments(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
353 :
354 : TYPE(qs_environment_type), POINTER :: qs_env
355 : TYPE(dbcsr_p_type), DIMENSION(:) :: moments
356 : INTEGER, INTENT(IN) :: nmoments
357 : REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: ref_point
358 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
359 : OPTIONAL :: ref_points
360 : CHARACTER(len=*), OPTIONAL :: basis_type
361 :
362 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dsdv_moments'
363 :
364 : INTEGER :: handle, i, iatom, icol, ikind, inode, irow, iset, jatom, jkind, jset, last_jatom, &
365 : maxco, maxsgf, natom, ncoa, ncob, nkind, nm, nseta, nsetb, sgfa, sgfb
366 : INTEGER, DIMENSION(3) :: image_cell
367 : LOGICAL :: found
368 : REAL(KIND=dp) :: dab
369 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
370 6 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
371 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
372 6 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: mint
373 : TYPE(cell_type), POINTER :: cell
374 6 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
375 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
376 : TYPE(neighbor_list_iterator_p_type), &
377 6 : DIMENSION(:), POINTER :: nl_iterator
378 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
379 6 : POINTER :: sab_orb
380 6 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
381 6 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
382 : TYPE(qs_kind_type), POINTER :: qs_kind
383 :
384 6 : IF (nmoments < 1) RETURN
385 :
386 6 : CALL timeset(routineN, handle)
387 :
388 6 : NULLIFY (qs_kind_set, cell, particle_set, sab_orb)
389 :
390 6 : nm = (6 + 11*nmoments + 6*nmoments**2 + nmoments**3)/6 - 1
391 6 : CPASSERT(SIZE(moments) >= nm)
392 :
393 6 : NULLIFY (qs_kind_set, particle_set, sab_orb, cell)
394 : CALL get_qs_env(qs_env=qs_env, &
395 : qs_kind_set=qs_kind_set, &
396 : particle_set=particle_set, cell=cell, &
397 6 : sab_orb=sab_orb)
398 :
399 6 : nkind = SIZE(qs_kind_set)
400 6 : natom = SIZE(particle_set)
401 :
402 : ! Allocate work storage
403 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
404 : maxco=maxco, maxsgf=maxsgf, &
405 12 : basis_type=basis_type)
406 :
407 30 : ALLOCATE (mab(maxco, maxco, nm))
408 4920 : mab(:, :, :) = 0.0_dp
409 :
410 24 : ALLOCATE (work(maxco, maxsgf))
411 414 : work(:, :) = 0.0_dp
412 :
413 36 : ALLOCATE (mint(nm))
414 24 : DO i = 1, nm
415 24 : NULLIFY (mint(i)%block)
416 : END DO
417 :
418 30 : ALLOCATE (basis_set_list(nkind))
419 18 : DO ikind = 1, nkind
420 12 : qs_kind => qs_kind_set(ikind)
421 12 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type=basis_type)
422 18 : IF (ASSOCIATED(basis_set_a)) THEN
423 12 : basis_set_list(ikind)%gto_basis_set => basis_set_a
424 : ELSE
425 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
426 : END IF
427 : END DO
428 6 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
429 24 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
430 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
431 18 : iatom=iatom, jatom=jatom, r=rab, cell=image_cell)
432 18 : basis_set_a => basis_set_list(ikind)%gto_basis_set
433 18 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
434 18 : basis_set_b => basis_set_list(jkind)%gto_basis_set
435 18 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
436 : ! basis ikind
437 : ASSOCIATE ( &
438 : first_sgfa => basis_set_a%first_sgf, &
439 : la_max => basis_set_a%lmax, &
440 : la_min => basis_set_a%lmin, &
441 : npgfa => basis_set_a%npgf, &
442 : nsgfa => basis_set_a%nsgf_set, &
443 : rpgfa => basis_set_a%pgf_radius, &
444 : set_radius_a => basis_set_a%set_radius, &
445 : sphi_a => basis_set_a%sphi, &
446 : zeta => basis_set_a%zet, &
447 : ! basis jkind, &
448 : first_sgfb => basis_set_b%first_sgf, &
449 : lb_max => basis_set_b%lmax, &
450 : lb_min => basis_set_b%lmin, &
451 : npgfb => basis_set_b%npgf, &
452 : nsgfb => basis_set_b%nsgf_set, &
453 : rpgfb => basis_set_b%pgf_radius, &
454 : set_radius_b => basis_set_b%set_radius, &
455 : sphi_b => basis_set_b%sphi, &
456 : zetb => basis_set_b%zet)
457 :
458 18 : nseta = basis_set_a%nset
459 18 : nsetb = basis_set_b%nset
460 :
461 15 : IF (inode == 1) last_jatom = 0
462 :
463 : ! this guarantees minimum image convention
464 : ! anything else would not make sense
465 18 : IF (jatom == last_jatom) THEN
466 : CYCLE
467 : END IF
468 :
469 18 : last_jatom = jatom
470 :
471 18 : IF (iatom <= jatom) THEN
472 12 : irow = iatom
473 12 : icol = jatom
474 : ELSE
475 6 : irow = jatom
476 6 : icol = iatom
477 : END IF
478 :
479 72 : DO i = 1, nm
480 54 : NULLIFY (mint(i)%block)
481 : CALL dbcsr_get_block_p(matrix=moments(i)%matrix, &
482 54 : row=irow, col=icol, BLOCK=mint(i)%block, found=found)
483 396 : mint(i)%block = 0._dp
484 : END DO
485 :
486 : ! fold atomic position back into unit cell
487 18 : IF (PRESENT(ref_points)) THEN
488 0 : rc(:) = 0.5_dp*(ref_points(:, iatom) + ref_points(:, jatom))
489 18 : ELSE IF (PRESENT(ref_point)) THEN
490 72 : rc(:) = ref_point(:)
491 : ELSE
492 0 : rc(:) = 0._dp
493 : END IF
494 : ! using PBC here might screw a molecule that fits the box (but e.g. hasn't been shifted by center_molecule)
495 : ! by folding around the center, such screwing can be avoided for a proper choice of center.
496 : ! we dont use PBC at this point
497 :
498 : ! With and without MIC, rab(:) is the vector giving us the coordinates of rb.
499 72 : ra(:) = particle_set(iatom)%r(:)
500 72 : rb(:) = ra(:) + rab(:)
501 18 : rac = pbc(rc, ra, cell)
502 72 : rbc = rac + rab
503 :
504 72 : dab = NORM2(rab)
505 :
506 54 : DO iset = 1, nseta
507 :
508 18 : ncoa = npgfa(iset)*ncoset(la_max(iset))
509 18 : sgfa = first_sgfa(1, iset)
510 :
511 54 : DO jset = 1, nsetb
512 :
513 18 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
514 :
515 18 : ncob = npgfb(jset)*ncoset(lb_max(jset))
516 18 : sgfb = first_sgfb(1, jset)
517 :
518 : ! Calculate the primitive integrals
519 : CALL moment(la_max(iset), npgfa(iset), zeta(:, iset), &
520 : rpgfa(:, iset), la_min(iset), &
521 : lb_max(jset), npgfb(jset), zetb(:, jset), &
522 18 : rpgfb(:, jset), nmoments, rac, rbc, mab)
523 :
524 : ! Contraction step
525 90 : DO i = 1, nm
526 :
527 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
528 : 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
529 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
530 54 : 0.0_dp, work(1, 1), SIZE(work, 1))
531 :
532 72 : IF (iatom <= jatom) THEN
533 :
534 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
535 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
536 : work(1, 1), SIZE(work, 1), &
537 : 1.0_dp, mint(i)%block(sgfa, sgfb), &
538 36 : SIZE(mint(i)%block, 1))
539 :
540 : ELSE
541 :
542 : CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
543 : 1.0_dp, work(1, 1), SIZE(work, 1), &
544 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
545 : 1.0_dp, mint(i)%block(sgfb, sgfa), &
546 18 : SIZE(mint(i)%block, 1))
547 :
548 : END IF
549 :
550 : END DO
551 :
552 : END DO
553 : END DO
554 : END ASSOCIATE
555 :
556 : END DO ! iterator
557 :
558 6 : CALL neighbor_list_iterator_release(nl_iterator)
559 :
560 : ! Release work storage
561 6 : DEALLOCATE (mab, basis_set_list)
562 6 : DEALLOCATE (work)
563 24 : DO i = 1, nm
564 24 : NULLIFY (mint(i)%block)
565 : END DO
566 6 : DEALLOCATE (mint)
567 :
568 6 : CALL timestop(handle)
569 :
570 12 : END SUBROUTINE build_dsdv_moments
571 :
572 : ! **************************************************************************************************
573 : !> \brief ...
574 : !> \param qs_env ...
575 : !> \param moments ...
576 : !> \param nmoments ...
577 : !> \param ref_point ...
578 : !> \param ref_points ...
579 : !> \param basis_type ...
580 : ! **************************************************************************************************
581 2594 : SUBROUTINE build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
582 :
583 : TYPE(qs_environment_type), POINTER :: qs_env
584 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: moments
585 : INTEGER, INTENT(IN) :: nmoments
586 : REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: ref_point
587 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
588 : OPTIONAL :: ref_points
589 : CHARACTER(len=*), OPTIONAL :: basis_type
590 :
591 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_local_moment_matrix'
592 :
593 : INTEGER :: handle, i, iatom, icol, ikind, inode, irow, iset, jatom, jkind, jset, last_jatom, &
594 : maxco, maxsgf, natom, ncoa, ncob, nkind, nm, nseta, nsetb, sgfa, sgfb
595 : LOGICAL :: found
596 : REAL(KIND=dp) :: dab
597 2594 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
598 2594 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
599 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
600 2594 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: mint
601 : TYPE(cell_type), POINTER :: cell
602 2594 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
603 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
604 : TYPE(neighbor_list_iterator_p_type), &
605 2594 : DIMENSION(:), POINTER :: nl_iterator
606 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
607 2594 : POINTER :: sab_orb
608 2594 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
609 2594 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
610 : TYPE(qs_kind_type), POINTER :: qs_kind
611 :
612 2594 : IF (nmoments < 1) RETURN
613 :
614 2594 : CALL timeset(routineN, handle)
615 :
616 2594 : NULLIFY (qs_kind_set, cell, particle_set, sab_orb)
617 :
618 2594 : nm = (6 + 11*nmoments + 6*nmoments**2 + nmoments**3)/6 - 1
619 2594 : CPASSERT(SIZE(moments) >= nm)
620 :
621 2594 : NULLIFY (qs_kind_set, particle_set, sab_orb, cell)
622 : CALL get_qs_env(qs_env=qs_env, &
623 : qs_kind_set=qs_kind_set, &
624 : particle_set=particle_set, cell=cell, &
625 2594 : sab_orb=sab_orb)
626 :
627 2594 : nkind = SIZE(qs_kind_set)
628 2594 : natom = SIZE(particle_set)
629 :
630 : ! Allocate work storage
631 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
632 : maxco=maxco, maxsgf=maxsgf, &
633 5082 : basis_type=basis_type)
634 :
635 12970 : ALLOCATE (mab(maxco, maxco, nm))
636 3155690 : mab(:, :, :) = 0.0_dp
637 :
638 10376 : ALLOCATE (work(maxco, maxsgf))
639 481174 : work(:, :) = 0.0_dp
640 :
641 15722 : ALLOCATE (mint(nm))
642 10534 : DO i = 1, nm
643 10534 : NULLIFY (mint(i)%block)
644 : END DO
645 :
646 13044 : ALLOCATE (basis_set_list(nkind))
647 7856 : DO ikind = 1, nkind
648 5262 : qs_kind => qs_kind_set(ikind)
649 5262 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type=basis_type)
650 7856 : IF (ASSOCIATED(basis_set_a)) THEN
651 5262 : basis_set_list(ikind)%gto_basis_set => basis_set_a
652 : ELSE
653 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
654 : END IF
655 : END DO
656 2594 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
657 30679 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
658 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
659 28085 : iatom=iatom, jatom=jatom, r=rab)
660 28085 : basis_set_a => basis_set_list(ikind)%gto_basis_set
661 28085 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
662 28085 : basis_set_b => basis_set_list(jkind)%gto_basis_set
663 28085 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
664 : ASSOCIATE ( &
665 : ! basis ikind
666 : first_sgfa => basis_set_a%first_sgf, &
667 : la_max => basis_set_a%lmax, &
668 : la_min => basis_set_a%lmin, &
669 : npgfa => basis_set_a%npgf, &
670 : nsgfa => basis_set_a%nsgf_set, &
671 : rpgfa => basis_set_a%pgf_radius, &
672 : set_radius_a => basis_set_a%set_radius, &
673 : sphi_a => basis_set_a%sphi, &
674 : zeta => basis_set_a%zet, &
675 : ! basis jkind, &
676 : first_sgfb => basis_set_b%first_sgf, &
677 : lb_max => basis_set_b%lmax, &
678 : lb_min => basis_set_b%lmin, &
679 : npgfb => basis_set_b%npgf, &
680 : nsgfb => basis_set_b%nsgf_set, &
681 : rpgfb => basis_set_b%pgf_radius, &
682 : set_radius_b => basis_set_b%set_radius, &
683 : sphi_b => basis_set_b%sphi, &
684 : zetb => basis_set_b%zet)
685 :
686 28085 : nseta = basis_set_a%nset
687 28085 : nsetb = basis_set_b%nset
688 :
689 6719 : IF (inode == 1) last_jatom = 0
690 :
691 : ! this guarantees minimum image convention
692 : ! anything else would not make sense
693 28085 : IF (jatom == last_jatom) THEN
694 : CYCLE
695 : END IF
696 :
697 8005 : last_jatom = jatom
698 :
699 8005 : IF (iatom <= jatom) THEN
700 5213 : irow = iatom
701 5213 : icol = jatom
702 : ELSE
703 2792 : irow = jatom
704 2792 : icol = iatom
705 : END IF
706 :
707 32722 : DO i = 1, nm
708 24717 : NULLIFY (mint(i)%block)
709 : CALL dbcsr_get_block_p(matrix=moments(i)%matrix, &
710 24717 : row=irow, col=icol, BLOCK=mint(i)%block, found=found)
711 1310468 : mint(i)%block = 0._dp
712 : END DO
713 :
714 : ! fold atomic position back into unit cell
715 8005 : IF (PRESENT(ref_points)) THEN
716 0 : rc(:) = 0.5_dp*(ref_points(:, iatom) + ref_points(:, jatom))
717 8005 : ELSE IF (PRESENT(ref_point)) THEN
718 29492 : rc(:) = ref_point(:)
719 : ELSE
720 632 : rc(:) = 0._dp
721 : END IF
722 : ! using PBC here might screw a molecule that fits the box (but e.g. hasn't been shifted by center_molecule)
723 : ! by folding around the center, such screwing can be avoided for a proper choice of center.
724 64040 : ra(:) = pbc(particle_set(iatom)%r(:) - rc, cell) + rc
725 64040 : rb(:) = pbc(particle_set(jatom)%r(:) - rc, cell) + rc
726 : ! we dont use PBC at this point
727 32020 : rab(:) = ra(:) - rb(:)
728 32020 : rac(:) = ra(:) - rc(:)
729 32020 : rbc(:) = rb(:) - rc(:)
730 32020 : dab = NORM2(rab)
731 :
732 48724 : DO iset = 1, nseta
733 :
734 12634 : ncoa = npgfa(iset)*ncoset(la_max(iset))
735 12634 : sgfa = first_sgfa(1, iset)
736 :
737 42741 : DO jset = 1, nsetb
738 :
739 22102 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
740 :
741 22021 : ncob = npgfb(jset)*ncoset(lb_max(jset))
742 22021 : sgfb = first_sgfb(1, jset)
743 :
744 : ! Calculate the primitive integrals
745 : CALL moment(la_max(iset), npgfa(iset), zeta(:, iset), &
746 : rpgfa(:, iset), la_min(iset), &
747 : lb_max(jset), npgfb(jset), zetb(:, jset), &
748 22021 : rpgfb(:, jset), nmoments, rac, rbc, mab)
749 :
750 : ! Contraction step
751 103628 : DO i = 1, nm
752 :
753 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
754 : 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
755 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
756 68973 : 0.0_dp, work(1, 1), SIZE(work, 1))
757 :
758 91075 : IF (iatom <= jatom) THEN
759 :
760 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
761 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
762 : work(1, 1), SIZE(work, 1), &
763 : 1.0_dp, mint(i)%block(sgfa, sgfb), &
764 45283 : SIZE(mint(i)%block, 1))
765 :
766 : ELSE
767 :
768 : CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
769 : 1.0_dp, work(1, 1), SIZE(work, 1), &
770 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
771 : 1.0_dp, mint(i)%block(sgfb, sgfa), &
772 23690 : SIZE(mint(i)%block, 1))
773 :
774 : END IF
775 :
776 : END DO
777 :
778 : END DO
779 : END DO
780 : END ASSOCIATE
781 :
782 : END DO
783 2594 : CALL neighbor_list_iterator_release(nl_iterator)
784 :
785 : ! Release work storage
786 2594 : DEALLOCATE (mab, basis_set_list)
787 2594 : DEALLOCATE (work)
788 10534 : DO i = 1, nm
789 10534 : NULLIFY (mint(i)%block)
790 : END DO
791 2594 : DEALLOCATE (mint)
792 :
793 2594 : CALL timestop(handle)
794 :
795 5188 : END SUBROUTINE build_local_moment_matrix
796 :
797 : ! **************************************************************************************************
798 : !> \brief Calculate right-hand sided derivatives of multipole moments, e. g. < a | xy d/dz | b >
799 : !> Optionally stores the multipole moments themselves for free.
800 : !> Note that the multipole moments are symmetric while their derivatives are anti-symmetric
801 : !> Only first derivatives are performed, e. g. x d/dy
802 : !> \param qs_env ...
803 : !> \param moments_der will contain the derivatives of the multipole moments
804 : !> \param nmoments_der order of the moments with derivatives
805 : !> \param nmoments order of the multipole moments (no derivatives, same output as
806 : !> build_local_moment_matrix, needs moments as arguments to store results)
807 : !> \param ref_point ...
808 : !> \param moments contains the multipole moments, optionally for free, up to order nmoments
809 : !> \note
810 : !> Adapted from rRc_xyz_der_ao in qs_operators_ao
811 : ! **************************************************************************************************
812 30 : SUBROUTINE build_local_moments_der_matrix(qs_env, moments_der, nmoments_der, nmoments, &
813 30 : ref_point, moments)
814 : TYPE(qs_environment_type), POINTER :: qs_env
815 : TYPE(dbcsr_p_type), DIMENSION(:, :), &
816 : INTENT(INOUT), POINTER :: moments_der
817 : INTEGER, INTENT(IN) :: nmoments_der, nmoments
818 : REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: ref_point
819 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
820 : OPTIONAL, POINTER :: moments
821 :
822 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_local_moments_der_matrix'
823 :
824 : INTEGER :: dimders, handle, i, iatom, icol, ider, ii, ikind, inode, ipgf, irow, iset, j, &
825 : jatom, jkind, jpgf, jset, last_jatom, M_dim, maxco, maxsgf, na, nb, ncoa, ncob, nda, ndb, &
826 : nders, nkind, nm, nmom_build, nseta, nsetb, sgfa, sgfb
827 : LOGICAL :: found
828 : REAL(KIND=dp) :: dab
829 30 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
830 30 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
831 30 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: difmab
832 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
833 30 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: mab_tmp
834 30 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: mom_block
835 30 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:, :) :: mom_block_der
836 : TYPE(cell_type), POINTER :: cell
837 30 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
838 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
839 : TYPE(neighbor_list_iterator_p_type), &
840 30 : DIMENSION(:), POINTER :: nl_iterator
841 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
842 30 : POINTER :: sab_orb
843 30 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
844 30 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
845 : TYPE(qs_kind_type), POINTER :: qs_kind
846 :
847 30 : nmom_build = MAX(nmoments, nmoments_der) ! build moments up to order nmom_buiod
848 30 : IF (nmom_build < 1) RETURN
849 :
850 30 : CALL timeset(routineN, handle)
851 :
852 30 : nders = 1 ! only first order derivatives
853 30 : dimders = ncoset(nders) - 1
854 :
855 30 : NULLIFY (qs_kind_set, particle_set, sab_orb, cell)
856 : CALL get_qs_env(qs_env=qs_env, &
857 : qs_kind_set=qs_kind_set, &
858 : particle_set=particle_set, &
859 : cell=cell, &
860 30 : sab_orb=sab_orb)
861 :
862 30 : nkind = SIZE(qs_kind_set)
863 :
864 : ! Work storage
865 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
866 30 : maxco=maxco, maxsgf=maxsgf)
867 :
868 30 : IF (nmoments > 0) THEN
869 28 : CPASSERT(PRESENT(moments))
870 28 : nm = (6 + 11*nmoments + 6*nmoments**2 + nmoments**3)/6 - 1
871 28 : CPASSERT(SIZE(moments) == nm)
872 : ! storage for integrals
873 140 : ALLOCATE (mab(maxco, maxco, nm))
874 : ! blocks
875 272620 : mab(:, :, :) = 0.0_dp
876 336 : ALLOCATE (mom_block(nm))
877 280 : DO i = 1, nm
878 280 : NULLIFY (mom_block(i)%block)
879 : END DO
880 : END IF
881 :
882 30 : IF (nmoments_der > 0) THEN
883 30 : M_dim = ncoset(nmoments_der) - 1
884 30 : CPASSERT(SIZE(moments_der, dim=1) == M_dim)
885 30 : CPASSERT(SIZE(moments_der, dim=2) == dimders)
886 : ! storage for integrals
887 180 : ALLOCATE (difmab(maxco, maxco, M_dim, dimders))
888 287454 : difmab(:, :, :, :) = 0.0_dp
889 : ! blocks
890 516 : ALLOCATE (mom_block_der(M_dim, dimders))
891 132 : DO i = 1, M_dim
892 438 : DO ider = 1, dimders
893 408 : NULLIFY (mom_block_der(i, ider)%block)
894 : END DO
895 : END DO
896 : END IF
897 :
898 120 : ALLOCATE (work(maxco, maxsgf))
899 6254 : work(:, :) = 0.0_dp
900 :
901 30 : NULLIFY (basis_set_a, basis_set_b, basis_set_list)
902 30 : NULLIFY (qs_kind)
903 128 : ALLOCATE (basis_set_list(nkind))
904 68 : DO ikind = 1, nkind
905 38 : qs_kind => qs_kind_set(ikind)
906 38 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
907 68 : IF (ASSOCIATED(basis_set_a)) THEN
908 38 : basis_set_list(ikind)%gto_basis_set => basis_set_a
909 : ELSE
910 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
911 : END IF
912 : END DO
913 :
914 : ! Calculate derivatives looping over neighbour list
915 30 : NULLIFY (nl_iterator)
916 30 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
917 213 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
918 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
919 183 : iatom=iatom, jatom=jatom, r=rab)
920 183 : basis_set_a => basis_set_list(ikind)%gto_basis_set
921 183 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
922 183 : basis_set_b => basis_set_list(jkind)%gto_basis_set
923 183 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
924 : ASSOCIATE ( &
925 : ! basis ikind
926 : first_sgfa => basis_set_a%first_sgf, &
927 : la_max => basis_set_a%lmax, &
928 : la_min => basis_set_a%lmin, &
929 : npgfa => basis_set_a%npgf, &
930 : nsgfa => basis_set_a%nsgf_set, &
931 : rpgfa => basis_set_a%pgf_radius, &
932 : set_radius_a => basis_set_a%set_radius, &
933 : sphi_a => basis_set_a%sphi, &
934 : zeta => basis_set_a%zet, &
935 : ! basis jkind, &
936 : first_sgfb => basis_set_b%first_sgf, &
937 : lb_max => basis_set_b%lmax, &
938 : lb_min => basis_set_b%lmin, &
939 : npgfb => basis_set_b%npgf, &
940 : nsgfb => basis_set_b%nsgf_set, &
941 : rpgfb => basis_set_b%pgf_radius, &
942 : set_radius_b => basis_set_b%set_radius, &
943 : sphi_b => basis_set_b%sphi, &
944 : zetb => basis_set_b%zet)
945 :
946 183 : nseta = basis_set_a%nset
947 183 : nsetb = basis_set_b%nset
948 :
949 : ! reference point
950 183 : IF (PRESENT(ref_point)) THEN
951 732 : rc(:) = ref_point(:)
952 : ELSE
953 0 : rc(:) = 0._dp
954 : END IF
955 : ! using PBC here might screw a molecule that fits the box (but e.g. hasn't been shifted by center_molecule)
956 : ! by folding around the center, such screwing can be avoided for a proper choice of center.
957 1464 : ra(:) = pbc(particle_set(iatom)%r(:) - rc, cell) + rc
958 1464 : rb(:) = pbc(particle_set(jatom)%r(:) - rc, cell) + rc
959 : ! we dont use PBC at this point
960 732 : rab(:) = ra(:) - rb(:)
961 732 : rac(:) = ra(:) - rc(:)
962 732 : rbc(:) = rb(:) - rc(:)
963 732 : dab = NORM2(rab)
964 :
965 : ! get blocks
966 183 : IF (inode == 1) last_jatom = 0
967 :
968 183 : IF (jatom == last_jatom) THEN
969 : CYCLE
970 : END IF
971 :
972 57 : last_jatom = jatom
973 :
974 57 : IF (iatom <= jatom) THEN
975 38 : irow = iatom
976 38 : icol = jatom
977 : ELSE
978 19 : irow = jatom
979 19 : icol = iatom
980 : END IF
981 :
982 57 : IF (nmoments > 0) THEN
983 510 : DO i = 1, nm
984 459 : NULLIFY (mom_block(i)%block)
985 : ! get block from pre calculated overlap matrix
986 : CALL dbcsr_get_block_p(matrix=moments(i)%matrix, &
987 459 : row=irow, col=icol, BLOCK=mom_block(i)%block, found=found)
988 459 : CPASSERT(found .AND. ASSOCIATED(mom_block(i)%block))
989 21003 : mom_block(i)%block = 0._dp
990 : END DO
991 : END IF
992 57 : IF (nmoments_der > 0) THEN
993 264 : DO i = 1, M_dim
994 885 : DO ider = 1, dimders
995 621 : NULLIFY (mom_block_der(i, ider)%block)
996 : CALL dbcsr_get_block_p(matrix=moments_der(i, ider)%matrix, &
997 : row=irow, col=icol, &
998 : block=mom_block_der(i, ider)%block, &
999 621 : found=found)
1000 621 : CPASSERT(found .AND. ASSOCIATED(mom_block_der(i, ider)%block))
1001 22455 : mom_block_der(i, ider)%block = 0._dp
1002 : END DO
1003 : END DO
1004 : END IF
1005 :
1006 330 : DO iset = 1, nseta
1007 :
1008 90 : ncoa = npgfa(iset)*ncoset(la_max(iset))
1009 90 : sgfa = first_sgfa(1, iset)
1010 :
1011 303 : DO jset = 1, nsetb
1012 :
1013 156 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
1014 :
1015 156 : ncob = npgfb(jset)*ncoset(lb_max(jset))
1016 156 : sgfb = first_sgfb(1, jset)
1017 :
1018 156 : NULLIFY (mab_tmp)
1019 : ALLOCATE (mab_tmp(npgfa(iset)*ncoset(la_max(iset) + 1), &
1020 780 : npgfb(jset)*ncoset(lb_max(jset) + 1), ncoset(nmom_build) - 1))
1021 :
1022 : ! Calculate the primitive integrals (need l+1 for derivatives)
1023 : CALL moment(la_max(iset) + 1, npgfa(iset), zeta(:, iset), &
1024 : rpgfa(:, iset), la_min(iset), &
1025 : lb_max(jset) + 1, npgfb(jset), zetb(:, jset), &
1026 156 : rpgfb(:, jset), nmom_build, rac, rbc, mab_tmp)
1027 :
1028 156 : IF (nmoments_der > 0) THEN
1029 : CALL diff_momop(la_max(iset), npgfa(iset), zeta(:, iset), &
1030 : rpgfa(:, iset), la_min(iset), &
1031 : lb_max(jset), npgfb(jset), zetb(:, jset), &
1032 : rpgfb(:, jset), lb_min(jset), &
1033 156 : nmoments_der, rac, rbc, difmab, mab_ext=mab_tmp)
1034 : END IF
1035 :
1036 156 : IF (nmoments > 0) THEN
1037 : ! copy subset of mab_tmp (l+1) to mab (l)
1038 830400 : mab = 0.0_dp
1039 1500 : DO ii = 1, nm
1040 1350 : na = 0
1041 1350 : nda = 0
1042 5604 : DO ipgf = 1, npgfa(iset)
1043 4104 : nb = 0
1044 4104 : ndb = 0
1045 19467 : DO jpgf = 1, npgfb(jset)
1046 74871 : DO j = 1, ncoset(lb_max(jset))
1047 395523 : DO i = 1, ncoset(la_max(iset))
1048 380160 : mab(i + na, j + nb, ii) = mab_tmp(i + nda, j + ndb, ii)
1049 : END DO ! i
1050 : END DO ! j
1051 15363 : nb = nb + ncoset(lb_max(jset))
1052 19467 : ndb = ndb + ncoset(lb_max(jset) + 1)
1053 : END DO ! jpgf
1054 4104 : na = na + ncoset(la_max(iset))
1055 5454 : nda = nda + ncoset(la_max(iset) + 1)
1056 : END DO ! ipgf
1057 : END DO
1058 : ! Contraction step
1059 1500 : DO i = 1, nm
1060 :
1061 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
1062 : 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
1063 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
1064 1350 : 0.0_dp, work(1, 1), SIZE(work, 1))
1065 :
1066 1500 : IF (iatom <= jatom) THEN
1067 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
1068 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1069 : work(1, 1), SIZE(work, 1), &
1070 : 1.0_dp, mom_block(i)%block(sgfa, sgfb), &
1071 900 : SIZE(mom_block(i)%block, 1))
1072 : ELSE
1073 : CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
1074 : 1.0_dp, work(1, 1), SIZE(work, 1), &
1075 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1076 : 1.0_dp, mom_block(i)%block(sgfb, sgfa), &
1077 450 : SIZE(mom_block(i)%block, 1))
1078 : END IF
1079 : END DO
1080 : END IF
1081 :
1082 156 : IF (nmoments_der > 0) THEN
1083 660 : DO i = 1, M_dim
1084 2172 : DO ider = 1, dimders
1085 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
1086 : 1.0_dp, difmab(1, 1, i, ider), SIZE(difmab, 1), &
1087 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
1088 1512 : 0._dp, work(1, 1), SIZE(work, 1))
1089 :
1090 2016 : IF (iatom <= jatom) THEN
1091 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
1092 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1093 : work(1, 1), SIZE(work, 1), &
1094 : 1._dp, mom_block_der(i, ider)%block(sgfa, sgfb), &
1095 1008 : SIZE(mom_block_der(i, ider)%block, 1))
1096 : ELSE
1097 : CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
1098 : -1.0_dp, work(1, 1), SIZE(work, 1), &
1099 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1100 : 1.0_dp, mom_block_der(i, ider)%block(sgfb, sgfa), &
1101 504 : SIZE(mom_block_der(i, ider)%block, 1))
1102 : END IF
1103 : END DO
1104 : END DO
1105 : END IF
1106 246 : DEALLOCATE (mab_tmp)
1107 : END DO
1108 : END DO
1109 : END ASSOCIATE
1110 : END DO
1111 30 : CALL neighbor_list_iterator_release(nl_iterator)
1112 :
1113 : ! deallocations
1114 30 : DEALLOCATE (basis_set_list)
1115 30 : DEALLOCATE (work)
1116 30 : IF (nmoments > 0) THEN
1117 28 : DEALLOCATE (mab)
1118 280 : DO i = 1, nm
1119 280 : NULLIFY (mom_block(i)%block)
1120 : END DO
1121 28 : DEALLOCATE (mom_block)
1122 : END IF
1123 30 : IF (nmoments_der > 0) THEN
1124 30 : DEALLOCATE (difmab)
1125 132 : DO i = 1, M_dim
1126 438 : DO ider = 1, dimders
1127 408 : NULLIFY (mom_block_der(i, ider)%block)
1128 : END DO
1129 : END DO
1130 30 : DEALLOCATE (mom_block_der)
1131 : END IF
1132 :
1133 30 : CALL timestop(handle)
1134 :
1135 90 : END SUBROUTINE build_local_moments_der_matrix
1136 :
1137 : ! **************************************************************************************************
1138 : !> \brief ...
1139 : !> \param qs_env ...
1140 : !> \param magmom ...
1141 : !> \param nmoments ...
1142 : !> \param ref_point ...
1143 : !> \param ref_points ...
1144 : !> \param basis_type ...
1145 : ! **************************************************************************************************
1146 16 : SUBROUTINE build_local_magmom_matrix(qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
1147 :
1148 : TYPE(qs_environment_type), POINTER :: qs_env
1149 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: magmom
1150 : INTEGER, INTENT(IN) :: nmoments
1151 : REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: ref_point
1152 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
1153 : OPTIONAL :: ref_points
1154 : CHARACTER(len=*), OPTIONAL :: basis_type
1155 :
1156 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_local_magmom_matrix'
1157 :
1158 : INTEGER :: handle, i, iatom, icol, ikind, inode, irow, iset, jatom, jkind, jset, maxco, &
1159 : maxsgf, natom, ncoa, ncob, nkind, nm, nseta, nsetb, sgfa, sgfb
1160 : LOGICAL :: found
1161 : REAL(KIND=dp) :: dab
1162 16 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
1163 16 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
1164 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
1165 16 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: mint
1166 : TYPE(cell_type), POINTER :: cell
1167 16 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1168 16 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1169 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
1170 : TYPE(neighbor_list_iterator_p_type), &
1171 16 : DIMENSION(:), POINTER :: nl_iterator
1172 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1173 16 : POINTER :: sab_orb
1174 16 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1175 16 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1176 : TYPE(qs_kind_type), POINTER :: qs_kind
1177 :
1178 16 : IF (nmoments < 1) RETURN
1179 :
1180 16 : CALL timeset(routineN, handle)
1181 :
1182 16 : NULLIFY (qs_kind_set, cell, particle_set, sab_orb)
1183 16 : NULLIFY (matrix_s)
1184 :
1185 16 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
1186 :
1187 : ! magnetic dipoles/angular moments only
1188 16 : nm = 3
1189 :
1190 16 : NULLIFY (qs_kind_set, particle_set, sab_orb, cell)
1191 : CALL get_qs_env(qs_env=qs_env, &
1192 : qs_kind_set=qs_kind_set, &
1193 : particle_set=particle_set, cell=cell, &
1194 16 : sab_orb=sab_orb)
1195 :
1196 16 : nkind = SIZE(qs_kind_set)
1197 16 : natom = SIZE(particle_set)
1198 :
1199 : ! Allocate work storage
1200 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
1201 16 : maxco=maxco, maxsgf=maxsgf)
1202 :
1203 80 : ALLOCATE (mab(maxco, maxco, nm))
1204 210436 : mab(:, :, :) = 0.0_dp
1205 :
1206 64 : ALLOCATE (work(maxco, maxsgf))
1207 13380 : work(:, :) = 0.0_dp
1208 :
1209 64 : ALLOCATE (mint(nm))
1210 64 : DO i = 1, nm
1211 64 : NULLIFY (mint(i)%block)
1212 : END DO
1213 :
1214 80 : ALLOCATE (basis_set_list(nkind))
1215 48 : DO ikind = 1, nkind
1216 32 : qs_kind => qs_kind_set(ikind)
1217 64 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type=basis_type)
1218 48 : IF (ASSOCIATED(basis_set_a)) THEN
1219 32 : basis_set_list(ikind)%gto_basis_set => basis_set_a
1220 : ELSE
1221 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
1222 : END IF
1223 : END DO
1224 16 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
1225 175 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
1226 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
1227 159 : iatom=iatom, jatom=jatom, r=rab)
1228 159 : basis_set_a => basis_set_list(ikind)%gto_basis_set
1229 159 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
1230 159 : basis_set_b => basis_set_list(jkind)%gto_basis_set
1231 159 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
1232 : ASSOCIATE ( &
1233 : ! basis ikind
1234 : first_sgfa => basis_set_a%first_sgf, &
1235 : la_max => basis_set_a%lmax, &
1236 : la_min => basis_set_a%lmin, &
1237 : npgfa => basis_set_a%npgf, &
1238 : nsgfa => basis_set_a%nsgf_set, &
1239 : rpgfa => basis_set_a%pgf_radius, &
1240 : set_radius_a => basis_set_a%set_radius, &
1241 : sphi_a => basis_set_a%sphi, &
1242 : zeta => basis_set_a%zet, &
1243 : ! basis jkind, &
1244 : first_sgfb => basis_set_b%first_sgf, &
1245 : lb_max => basis_set_b%lmax, &
1246 : lb_min => basis_set_b%lmin, &
1247 : npgfb => basis_set_b%npgf, &
1248 : nsgfb => basis_set_b%nsgf_set, &
1249 : rpgfb => basis_set_b%pgf_radius, &
1250 : set_radius_b => basis_set_b%set_radius, &
1251 : sphi_b => basis_set_b%sphi, &
1252 : zetb => basis_set_b%zet)
1253 :
1254 159 : nseta = basis_set_a%nset
1255 159 : nsetb = basis_set_b%nset
1256 :
1257 159 : IF (iatom <= jatom) THEN
1258 106 : irow = iatom
1259 106 : icol = jatom
1260 : ELSE
1261 53 : irow = jatom
1262 53 : icol = iatom
1263 : END IF
1264 :
1265 636 : DO i = 1, nm
1266 477 : NULLIFY (mint(i)%block)
1267 : CALL dbcsr_get_block_p(matrix=magmom(i)%matrix, &
1268 477 : row=irow, col=icol, BLOCK=mint(i)%block, found=found)
1269 33123 : mint(i)%block = 0._dp
1270 1113 : CPASSERT(ASSOCIATED(mint(i)%block))
1271 : END DO
1272 :
1273 : ! fold atomic position back into unit cell
1274 159 : IF (PRESENT(ref_points)) THEN
1275 0 : rc(:) = 0.5_dp*(ref_points(:, iatom) + ref_points(:, jatom))
1276 159 : ELSE IF (PRESENT(ref_point)) THEN
1277 636 : rc(:) = ref_point(:)
1278 : ELSE
1279 0 : rc(:) = 0._dp
1280 : END IF
1281 : ! using PBC here might screw a molecule that fits the box (but e.g. hasn't been shifted by center_molecule)
1282 : ! by folding around the center, such screwing can be avoided for a proper choice of center.
1283 1272 : ra(:) = pbc(particle_set(iatom)%r(:) - rc, cell) + rc
1284 1272 : rb(:) = pbc(particle_set(jatom)%r(:) - rc, cell) + rc
1285 : ! we dont use PBC at this point
1286 636 : rab(:) = ra(:) - rb(:)
1287 636 : rac(:) = ra(:) - rc(:)
1288 636 : rbc(:) = rb(:) - rc(:)
1289 636 : dab = NORM2(rab)
1290 :
1291 594 : DO iset = 1, nseta
1292 :
1293 276 : ncoa = npgfa(iset)*ncoset(la_max(iset))
1294 276 : sgfa = first_sgfa(1, iset)
1295 :
1296 945 : DO jset = 1, nsetb
1297 :
1298 510 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
1299 :
1300 510 : ncob = npgfb(jset)*ncoset(lb_max(jset))
1301 510 : sgfb = first_sgfb(1, jset)
1302 :
1303 : ! Calculate the primitive integrals
1304 : CALL angmom(la_max(iset), npgfa(iset), zeta(:, iset), &
1305 : rpgfa(:, iset), la_min(iset), &
1306 : lb_max(jset), npgfb(jset), zetb(:, jset), &
1307 510 : rpgfb(:, jset), rac, rbc, mab)
1308 :
1309 : ! Contraction step
1310 2316 : DO i = 1, nm
1311 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
1312 : 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
1313 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
1314 1530 : 0.0_dp, work(1, 1), SIZE(work, 1))
1315 :
1316 2040 : IF (iatom <= jatom) THEN
1317 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
1318 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1319 : work(1, 1), SIZE(work, 1), &
1320 : 1.0_dp, mint(i)%block(sgfa, sgfb), &
1321 1020 : SIZE(mint(i)%block, 1))
1322 : ELSE
1323 : CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
1324 : -1.0_dp, work(1, 1), SIZE(work, 1), &
1325 : sphi_a(1, sgfa), SIZE(sphi_a, 1), &
1326 : 1.0_dp, mint(i)%block(sgfb, sgfa), &
1327 510 : SIZE(mint(i)%block, 1))
1328 : END IF
1329 :
1330 : END DO
1331 :
1332 : END DO
1333 : END DO
1334 : END ASSOCIATE
1335 : END DO
1336 16 : CALL neighbor_list_iterator_release(nl_iterator)
1337 :
1338 : ! Release work storage
1339 16 : DEALLOCATE (mab, basis_set_list)
1340 16 : DEALLOCATE (work)
1341 64 : DO i = 1, nm
1342 64 : NULLIFY (mint(i)%block)
1343 : END DO
1344 16 : DEALLOCATE (mint)
1345 :
1346 16 : CALL timestop(handle)
1347 :
1348 48 : END SUBROUTINE build_local_magmom_matrix
1349 :
1350 : ! **************************************************************************************************
1351 : !> \brief ...
1352 : !> \param qs_env ...
1353 : !> \param cosmat ...
1354 : !> \param sinmat ...
1355 : !> \param kvec ...
1356 : !> \param sab_orb_external ...
1357 : !> \param basis_type ...
1358 : ! **************************************************************************************************
1359 13988 : SUBROUTINE build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
1360 :
1361 : TYPE(qs_environment_type), POINTER :: qs_env
1362 : TYPE(dbcsr_type), POINTER :: cosmat, sinmat
1363 : REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: kvec
1364 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1365 : OPTIONAL, POINTER :: sab_orb_external
1366 : CHARACTER(len=*), OPTIONAL :: basis_type
1367 :
1368 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_berry_moment_matrix'
1369 :
1370 : INTEGER :: handle, iatom, icol, ikind, inode, irow, iset, jatom, jkind, jset, ldab, ldsa, &
1371 : ldsb, ldwork, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, sgfb
1372 : LOGICAL :: found
1373 13988 : REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work
1374 : REAL(KIND=dp) :: dab
1375 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rb
1376 : TYPE(cell_type), POINTER :: cell
1377 13988 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1378 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
1379 : TYPE(neighbor_list_iterator_p_type), &
1380 13988 : DIMENSION(:), POINTER :: nl_iterator
1381 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1382 13988 : POINTER :: sab_orb
1383 13988 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1384 13988 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1385 : TYPE(qs_kind_type), POINTER :: qs_kind
1386 :
1387 13988 : CALL timeset(routineN, handle)
1388 :
1389 13988 : NULLIFY (qs_kind_set, particle_set, sab_orb, cell)
1390 : CALL get_qs_env(qs_env=qs_env, &
1391 : qs_kind_set=qs_kind_set, &
1392 : particle_set=particle_set, cell=cell, &
1393 13988 : sab_orb=sab_orb)
1394 :
1395 13988 : IF (PRESENT(sab_orb_external)) sab_orb => sab_orb_external
1396 :
1397 13988 : CALL dbcsr_set(sinmat, 0.0_dp)
1398 13988 : CALL dbcsr_set(cosmat, 0.0_dp)
1399 :
1400 16816 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxco=ldwork, basis_type=basis_type)
1401 13988 : ldab = ldwork
1402 55952 : ALLOCATE (cosab(ldab, ldab))
1403 41964 : ALLOCATE (sinab(ldab, ldab))
1404 41964 : ALLOCATE (work(ldwork, ldwork))
1405 :
1406 13988 : nkind = SIZE(qs_kind_set)
1407 13988 : natom = SIZE(particle_set)
1408 :
1409 70000 : ALLOCATE (basis_set_list(nkind))
1410 42024 : DO ikind = 1, nkind
1411 28036 : qs_kind => qs_kind_set(ikind)
1412 28036 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type=basis_type)
1413 42024 : IF (ASSOCIATED(basis_set_a)) THEN
1414 28036 : basis_set_list(ikind)%gto_basis_set => basis_set_a
1415 : ELSE
1416 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
1417 : END IF
1418 : END DO
1419 13988 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
1420 437964 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
1421 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
1422 423976 : iatom=iatom, jatom=jatom, r=rab)
1423 423976 : basis_set_a => basis_set_list(ikind)%gto_basis_set
1424 423976 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
1425 423976 : basis_set_b => basis_set_list(jkind)%gto_basis_set
1426 423976 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
1427 : ASSOCIATE ( &
1428 : ! basis ikind
1429 : first_sgfa => basis_set_a%first_sgf, &
1430 : la_max => basis_set_a%lmax, &
1431 : la_min => basis_set_a%lmin, &
1432 : npgfa => basis_set_a%npgf, &
1433 : nsgfa => basis_set_a%nsgf_set, &
1434 : rpgfa => basis_set_a%pgf_radius, &
1435 : set_radius_a => basis_set_a%set_radius, &
1436 : sphi_a => basis_set_a%sphi, &
1437 : zeta => basis_set_a%zet, &
1438 : ! basis jkind, &
1439 : first_sgfb => basis_set_b%first_sgf, &
1440 : lb_max => basis_set_b%lmax, &
1441 : lb_min => basis_set_b%lmin, &
1442 : npgfb => basis_set_b%npgf, &
1443 : nsgfb => basis_set_b%nsgf_set, &
1444 : rpgfb => basis_set_b%pgf_radius, &
1445 : set_radius_b => basis_set_b%set_radius, &
1446 : sphi_b => basis_set_b%sphi, &
1447 : zetb => basis_set_b%zet)
1448 :
1449 423976 : nseta = basis_set_a%nset
1450 423976 : nsetb = basis_set_b%nset
1451 :
1452 423976 : ldsa = SIZE(sphi_a, 1)
1453 423976 : ldsb = SIZE(sphi_b, 1)
1454 :
1455 423976 : IF (iatom <= jatom) THEN
1456 245192 : irow = iatom
1457 245192 : icol = jatom
1458 : ELSE
1459 178784 : irow = jatom
1460 178784 : icol = iatom
1461 : END IF
1462 :
1463 423976 : NULLIFY (cblock)
1464 : CALL dbcsr_get_block_p(matrix=cosmat, &
1465 423976 : row=irow, col=icol, BLOCK=cblock, found=found)
1466 423976 : NULLIFY (sblock)
1467 : CALL dbcsr_get_block_p(matrix=sinmat, &
1468 423976 : row=irow, col=icol, BLOCK=sblock, found=found)
1469 423976 : IF (ASSOCIATED(cblock) .AND. .NOT. ASSOCIATED(sblock) .OR. &
1470 423976 : .NOT. ASSOCIATED(cblock) .AND. ASSOCIATED(sblock)) THEN
1471 0 : CPABORT("")
1472 : END IF
1473 :
1474 1271928 : IF (ASSOCIATED(cblock) .AND. ASSOCIATED(sblock)) THEN
1475 :
1476 423976 : ra(:) = pbc(particle_set(iatom)%r(:), cell)
1477 1695904 : rb(:) = ra + rab
1478 423976 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
1479 :
1480 1473026 : DO iset = 1, nseta
1481 :
1482 1049050 : ncoa = npgfa(iset)*ncoset(la_max(iset))
1483 1049050 : sgfa = first_sgfa(1, iset)
1484 :
1485 4999497 : DO jset = 1, nsetb
1486 :
1487 3526471 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
1488 :
1489 1647871 : ncob = npgfb(jset)*ncoset(lb_max(jset))
1490 1647871 : sgfb = first_sgfb(1, jset)
1491 :
1492 : ! Calculate the primitive integrals
1493 : CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
1494 : lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
1495 1647871 : ra, rb, kvec, cosab, sinab)
1496 : CALL contract_cossin(cblock, sblock, &
1497 : iatom, ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1498 : jatom, ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1499 4575521 : cosab, sinab, ldab, work, ldwork)
1500 :
1501 : END DO
1502 : END DO
1503 :
1504 : END IF
1505 : END ASSOCIATE
1506 : END DO
1507 13988 : CALL neighbor_list_iterator_release(nl_iterator)
1508 :
1509 13988 : DEALLOCATE (cosab)
1510 13988 : DEALLOCATE (sinab)
1511 13988 : DEALLOCATE (work)
1512 13988 : DEALLOCATE (basis_set_list)
1513 :
1514 13988 : CALL timestop(handle)
1515 :
1516 13988 : END SUBROUTINE build_berry_moment_matrix
1517 :
1518 : ! **************************************************************************************************
1519 : !> \brief ...
1520 : !> \param qs_env ...
1521 : !> \param cosmat ...
1522 : !> \param sinmat ...
1523 : !> \param kvec ...
1524 : !> \param basis_type ...
1525 : ! **************************************************************************************************
1526 0 : SUBROUTINE build_berry_kpoint_matrix(qs_env, cosmat, sinmat, kvec, basis_type)
1527 :
1528 : TYPE(qs_environment_type), POINTER :: qs_env
1529 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: cosmat, sinmat
1530 : REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: kvec
1531 : CHARACTER(len=*), OPTIONAL :: basis_type
1532 :
1533 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_berry_kpoint_matrix'
1534 :
1535 : INTEGER :: handle, i, iatom, ic, icol, ikind, inode, irow, iset, jatom, jkind, jset, ldab, &
1536 : ldsa, ldsb, ldwork, natom, ncoa, ncob, nimg, nkind, nseta, nsetb, sgfa, sgfb
1537 : INTEGER, DIMENSION(3) :: icell
1538 0 : INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
1539 0 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1540 : LOGICAL :: found, use_cell_mapping
1541 0 : REAL(dp), DIMENSION(:, :), POINTER :: cblock, cosab, sblock, sinab, work
1542 : REAL(KIND=dp) :: dab
1543 : REAL(KIND=dp), DIMENSION(3) :: ra, rab, rb
1544 : TYPE(cell_type), POINTER :: cell
1545 : TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
1546 : TYPE(dft_control_type), POINTER :: dft_control
1547 0 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1548 : TYPE(gto_basis_set_type), POINTER :: basis_set, basis_set_a, basis_set_b
1549 : TYPE(kpoint_type), POINTER :: kpoints
1550 : TYPE(neighbor_list_iterator_p_type), &
1551 0 : DIMENSION(:), POINTER :: nl_iterator
1552 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1553 0 : POINTER :: sab_orb
1554 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1555 0 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1556 : TYPE(qs_kind_type), POINTER :: qs_kind
1557 : TYPE(qs_ks_env_type), POINTER :: ks_env
1558 :
1559 0 : CALL timeset(routineN, handle)
1560 :
1561 : CALL get_qs_env(qs_env, &
1562 : ks_env=ks_env, &
1563 0 : dft_control=dft_control)
1564 0 : nimg = dft_control%nimages
1565 0 : IF (nimg > 1) THEN
1566 0 : CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
1567 0 : CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
1568 0 : use_cell_mapping = .TRUE.
1569 : ELSE
1570 : use_cell_mapping = .FALSE.
1571 : END IF
1572 :
1573 : CALL get_qs_env(qs_env=qs_env, &
1574 : qs_kind_set=qs_kind_set, &
1575 : particle_set=particle_set, cell=cell, &
1576 0 : sab_orb=sab_orb)
1577 :
1578 0 : nkind = SIZE(qs_kind_set)
1579 0 : natom = SIZE(particle_set)
1580 0 : ALLOCATE (basis_set_list(nkind))
1581 0 : DO ikind = 1, nkind
1582 0 : qs_kind => qs_kind_set(ikind)
1583 0 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type=basis_type)
1584 0 : IF (ASSOCIATED(basis_set)) THEN
1585 0 : basis_set_list(ikind)%gto_basis_set => basis_set
1586 : ELSE
1587 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
1588 : END IF
1589 : END DO
1590 :
1591 0 : ALLOCATE (row_blk_sizes(natom))
1592 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes, &
1593 0 : basis=basis_set_list)
1594 0 : CALL get_ks_env(ks_env, dbcsr_dist=dbcsr_dist)
1595 : ! (re)allocate matrix sets
1596 0 : CALL dbcsr_allocate_matrix_set(sinmat, 1, nimg)
1597 0 : CALL dbcsr_allocate_matrix_set(cosmat, 1, nimg)
1598 0 : DO i = 1, nimg
1599 : ! sin
1600 0 : ALLOCATE (sinmat(1, i)%matrix)
1601 : CALL dbcsr_create(matrix=sinmat(1, i)%matrix, &
1602 : name="SINMAT", &
1603 : dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
1604 0 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1605 0 : CALL cp_dbcsr_alloc_block_from_nbl(sinmat(1, i)%matrix, sab_orb)
1606 0 : CALL dbcsr_set(sinmat(1, i)%matrix, 0.0_dp)
1607 : ! cos
1608 0 : ALLOCATE (cosmat(1, i)%matrix)
1609 : CALL dbcsr_create(matrix=cosmat(1, i)%matrix, &
1610 : name="COSMAT", &
1611 : dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
1612 0 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes)
1613 0 : CALL cp_dbcsr_alloc_block_from_nbl(cosmat(1, i)%matrix, sab_orb)
1614 0 : CALL dbcsr_set(cosmat(1, i)%matrix, 0.0_dp)
1615 : END DO
1616 :
1617 0 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxco=ldwork)
1618 0 : ldab = ldwork
1619 0 : ALLOCATE (cosab(ldab, ldab))
1620 0 : ALLOCATE (sinab(ldab, ldab))
1621 0 : ALLOCATE (work(ldwork, ldwork))
1622 :
1623 0 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
1624 0 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
1625 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
1626 0 : iatom=iatom, jatom=jatom, r=rab, cell=icell)
1627 0 : basis_set_a => basis_set_list(ikind)%gto_basis_set
1628 0 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
1629 0 : basis_set_b => basis_set_list(jkind)%gto_basis_set
1630 0 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
1631 : ASSOCIATE ( &
1632 : ! basis ikind
1633 : first_sgfa => basis_set_a%first_sgf, &
1634 : la_max => basis_set_a%lmax, &
1635 : la_min => basis_set_a%lmin, &
1636 : npgfa => basis_set_a%npgf, &
1637 : nsgfa => basis_set_a%nsgf_set, &
1638 : rpgfa => basis_set_a%pgf_radius, &
1639 : set_radius_a => basis_set_a%set_radius, &
1640 : sphi_a => basis_set_a%sphi, &
1641 : zeta => basis_set_a%zet, &
1642 : ! basis jkind, &
1643 : first_sgfb => basis_set_b%first_sgf, &
1644 : lb_max => basis_set_b%lmax, &
1645 : lb_min => basis_set_b%lmin, &
1646 : npgfb => basis_set_b%npgf, &
1647 : nsgfb => basis_set_b%nsgf_set, &
1648 : rpgfb => basis_set_b%pgf_radius, &
1649 : set_radius_b => basis_set_b%set_radius, &
1650 : sphi_b => basis_set_b%sphi, &
1651 0 : zetb => basis_set_b%zet)
1652 :
1653 0 : nseta = basis_set_a%nset
1654 0 : nsetb = basis_set_b%nset
1655 :
1656 0 : ldsa = SIZE(sphi_a, 1)
1657 0 : ldsb = SIZE(sphi_b, 1)
1658 :
1659 0 : IF (iatom <= jatom) THEN
1660 0 : irow = iatom
1661 0 : icol = jatom
1662 : ELSE
1663 0 : irow = jatom
1664 0 : icol = iatom
1665 : END IF
1666 :
1667 0 : IF (use_cell_mapping) THEN
1668 0 : ic = cell_to_index(icell(1), icell(2), icell(3))
1669 0 : CPASSERT(ic > 0)
1670 : ELSE
1671 : ic = 1
1672 : END IF
1673 :
1674 0 : NULLIFY (sblock)
1675 : CALL dbcsr_get_block_p(matrix=sinmat(1, ic)%matrix, &
1676 0 : row=irow, col=icol, BLOCK=sblock, found=found)
1677 0 : CPASSERT(found)
1678 0 : NULLIFY (cblock)
1679 : CALL dbcsr_get_block_p(matrix=cosmat(1, ic)%matrix, &
1680 0 : row=irow, col=icol, BLOCK=cblock, found=found)
1681 0 : CPASSERT(found)
1682 :
1683 0 : ra(:) = pbc(particle_set(iatom)%r(:), cell)
1684 0 : rb(:) = ra + rab
1685 0 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
1686 :
1687 0 : DO iset = 1, nseta
1688 :
1689 0 : ncoa = npgfa(iset)*ncoset(la_max(iset))
1690 0 : sgfa = first_sgfa(1, iset)
1691 :
1692 0 : DO jset = 1, nsetb
1693 :
1694 0 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
1695 :
1696 0 : ncob = npgfb(jset)*ncoset(lb_max(jset))
1697 0 : sgfb = first_sgfb(1, jset)
1698 :
1699 : ! Calculate the primitive integrals
1700 : CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
1701 : lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
1702 0 : ra, rb, kvec, cosab, sinab)
1703 : CALL contract_cossin(cblock, sblock, &
1704 : iatom, ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1705 : jatom, ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1706 0 : cosab, sinab, ldab, work, ldwork)
1707 :
1708 : END DO
1709 : END DO
1710 : END ASSOCIATE
1711 : END DO
1712 0 : CALL neighbor_list_iterator_release(nl_iterator)
1713 :
1714 0 : DEALLOCATE (cosab)
1715 0 : DEALLOCATE (sinab)
1716 0 : DEALLOCATE (work)
1717 0 : DEALLOCATE (basis_set_list)
1718 0 : DEALLOCATE (row_blk_sizes)
1719 :
1720 0 : CALL timestop(handle)
1721 :
1722 0 : END SUBROUTINE build_berry_kpoint_matrix
1723 :
1724 : ! **************************************************************************************************
1725 : !> \brief ...
1726 : !> \param qs_env ...
1727 : !> \param magnetic ...
1728 : !> \param nmoments ...
1729 : !> \param reference ...
1730 : !> \param ref_point ...
1731 : !> \param unit_number ...
1732 : ! **************************************************************************************************
1733 472 : SUBROUTINE qs_moment_berry_phase(qs_env, magnetic, nmoments, reference, ref_point, unit_number)
1734 :
1735 : TYPE(qs_environment_type), POINTER :: qs_env
1736 : LOGICAL, INTENT(IN) :: magnetic
1737 : INTEGER, INTENT(IN) :: nmoments, reference
1738 : REAL(dp), DIMENSION(:), POINTER :: ref_point
1739 : INTEGER, INTENT(IN) :: unit_number
1740 :
1741 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_moment_berry_phase'
1742 :
1743 472 : CHARACTER(LEN=8), ALLOCATABLE, DIMENSION(:) :: rlab
1744 : CHARACTER(LEN=default_string_length) :: description
1745 : COMPLEX(dp) :: xphase(3), zdet, zdeta, zi(3), &
1746 : zij(3, 3), zijk(3, 3, 3), &
1747 : zijkl(3, 3, 3, 3), zphase(3), zz
1748 : INTEGER :: handle, i, ia, idim, ikind, ispin, ix, &
1749 : iy, iz, j, k, l, nao, nm, nmo, nmom, &
1750 : nmotot, tmp_dim
1751 : LOGICAL :: floating, ghost, uniform
1752 : REAL(dp) :: charge, ci(3), cij(3, 3), dd, occ, trace
1753 472 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: mmom
1754 472 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rmom
1755 : REAL(dp), DIMENSION(3) :: kvec, qq, rcc, ria
1756 : TYPE(atomic_kind_type), POINTER :: atomic_kind
1757 : TYPE(cell_type), POINTER :: cell
1758 472 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat
1759 : TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
1760 472 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: opvec
1761 472 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: op_fm_set
1762 472 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
1763 : TYPE(cp_fm_type), POINTER :: mo_coeff
1764 : TYPE(cp_result_type), POINTER :: results
1765 472 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
1766 : TYPE(dbcsr_type), POINTER :: cosmat, sinmat
1767 : TYPE(dft_control_type), POINTER :: dft_control
1768 : TYPE(distribution_1d_type), POINTER :: local_particles
1769 472 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1770 : TYPE(mp_para_env_type), POINTER :: para_env
1771 472 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1772 472 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1773 : TYPE(qs_rho_type), POINTER :: rho
1774 : TYPE(rt_prop_type), POINTER :: rtp
1775 :
1776 0 : CPASSERT(ASSOCIATED(qs_env))
1777 :
1778 472 : IF (ASSOCIATED(qs_env%ls_scf_env)) THEN
1779 0 : IF (unit_number > 0) WRITE (unit_number, *) "Periodic moment calculation not implemented in linear scaling code"
1780 0 : RETURN
1781 : END IF
1782 :
1783 472 : CALL timeset(routineN, handle)
1784 :
1785 : ! restrict maximum moment available
1786 472 : nmom = MIN(nmoments, 2)
1787 :
1788 472 : nm = (6 + 11*nmom + 6*nmom**2 + nmom**3)/6 - 1
1789 : ! rmom(:,1)=electronic
1790 : ! rmom(:,2)=nuclear
1791 : ! rmom(:,1)=total
1792 2360 : ALLOCATE (rmom(nm + 1, 3))
1793 1416 : ALLOCATE (rlab(nm + 1))
1794 7552 : rmom = 0.0_dp
1795 2360 : rlab = ""
1796 472 : IF (magnetic) THEN
1797 0 : nm = 3
1798 0 : ALLOCATE (mmom(nm))
1799 0 : mmom = 0._dp
1800 : END IF
1801 :
1802 472 : NULLIFY (dft_control, rho, cell, particle_set, results, para_env, &
1803 472 : local_particles, matrix_s, mos, rho_ao)
1804 :
1805 : CALL get_qs_env(qs_env, &
1806 : dft_control=dft_control, &
1807 : rho=rho, &
1808 : cell=cell, &
1809 : results=results, &
1810 : particle_set=particle_set, &
1811 : qs_kind_set=qs_kind_set, &
1812 : para_env=para_env, &
1813 : local_particles=local_particles, &
1814 : matrix_s=matrix_s, &
1815 472 : mos=mos)
1816 :
1817 472 : CALL qs_rho_get(rho, rho_ao=rho_ao)
1818 :
1819 472 : NULLIFY (cosmat, sinmat)
1820 472 : ALLOCATE (cosmat, sinmat)
1821 472 : CALL dbcsr_copy(cosmat, matrix_s(1)%matrix, 'COS MOM')
1822 472 : CALL dbcsr_copy(sinmat, matrix_s(1)%matrix, 'SIN MOM')
1823 472 : CALL dbcsr_set(cosmat, 0.0_dp)
1824 472 : CALL dbcsr_set(sinmat, 0.0_dp)
1825 :
1826 2898 : ALLOCATE (op_fm_set(2, dft_control%nspins))
1827 1910 : ALLOCATE (opvec(dft_control%nspins))
1828 1910 : ALLOCATE (eigrmat(dft_control%nspins))
1829 472 : nmotot = 0
1830 966 : DO ispin = 1, dft_control%nspins
1831 494 : NULLIFY (tmp_fm_struct, mo_coeff)
1832 494 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
1833 494 : nmotot = nmotot + nmo
1834 494 : CALL cp_fm_create(opvec(ispin), mo_coeff%matrix_struct)
1835 : CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
1836 494 : ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
1837 1482 : DO i = 1, SIZE(op_fm_set, 1)
1838 1482 : CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
1839 : END DO
1840 494 : CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
1841 1460 : CALL cp_fm_struct_release(tmp_fm_struct)
1842 : END DO
1843 :
1844 : ! occupation
1845 966 : DO ispin = 1, dft_control%nspins
1846 494 : CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
1847 966 : IF (.NOT. uniform) THEN
1848 0 : CPWARN("Berry phase moments for non uniform MOs' occupation numbers not implemented")
1849 : END IF
1850 : END DO
1851 :
1852 : ! reference point
1853 472 : CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
1854 1888 : rcc = pbc(rcc, cell)
1855 :
1856 : ! label
1857 1888 : DO l = 1, nm
1858 1416 : ix = indco(1, l + 1)
1859 1416 : iy = indco(2, l + 1)
1860 1416 : iz = indco(3, l + 1)
1861 1888 : CALL set_label(rlab(l + 1), ix, iy, iz)
1862 : END DO
1863 :
1864 : ! nuclear contribution
1865 1908 : DO ia = 1, SIZE(particle_set)
1866 1436 : atomic_kind => particle_set(ia)%atomic_kind
1867 1436 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
1868 1436 : CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge, ghost=ghost, floating=floating)
1869 1908 : IF (.NOT. ghost .AND. .NOT. floating) THEN
1870 1436 : rmom(1, 2) = rmom(1, 2) - charge
1871 : END IF
1872 : END DO
1873 7552 : ria = twopi*MATMUL(cell%h_inv, rcc)
1874 1888 : zphase = CMPLX(COS(ria), SIN(ria), dp)**rmom(1, 2)
1875 :
1876 472 : zi = 0._dp
1877 472 : zij = 0._dp
1878 : zijk = 0._dp
1879 : zijkl = 0._dp
1880 :
1881 944 : DO l = 1, nmom
1882 472 : SELECT CASE (l)
1883 : CASE (1)
1884 : ! Dipole
1885 1888 : zi(:) = CMPLX(1._dp, 0._dp, dp)
1886 1908 : DO ia = 1, SIZE(particle_set)
1887 1436 : atomic_kind => particle_set(ia)%atomic_kind
1888 1436 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
1889 1436 : CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge, ghost=ghost, floating=floating)
1890 1908 : IF (.NOT. ghost .AND. .NOT. floating) THEN
1891 5744 : ria = particle_set(ia)%r
1892 5744 : ria = pbc(ria, cell)
1893 5744 : DO i = 1, 3
1894 17232 : kvec(:) = twopi*cell%h_inv(i, :)
1895 17232 : dd = SUM(kvec(:)*ria(:))
1896 4308 : zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)**charge
1897 5744 : zi(i) = zi(i)*zdeta
1898 : END DO
1899 : END IF
1900 : END DO
1901 1888 : zi = zi*zphase
1902 1888 : ci = AIMAG(LOG(zi))/twopi
1903 1888 : qq = AIMAG(LOG(zi))
1904 7552 : rmom(2:4, 2) = MATMUL(cell%hmat, ci)
1905 : CASE (2)
1906 : ! Quadrupole
1907 0 : CPABORT("Berry phase moments bigger than 1 not implemented")
1908 0 : zij(:, :) = CMPLX(1._dp, 0._dp, dp)
1909 0 : DO ia = 1, SIZE(particle_set)
1910 0 : atomic_kind => particle_set(ia)%atomic_kind
1911 0 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
1912 0 : CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
1913 0 : ria = particle_set(ia)%r
1914 0 : ria = pbc(ria, cell)
1915 0 : DO i = 1, 3
1916 0 : DO j = i, 3
1917 0 : kvec(:) = twopi*(cell%h_inv(i, :) + cell%h_inv(j, :))
1918 0 : dd = SUM(kvec(:)*ria(:))
1919 0 : zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)**charge
1920 0 : zij(i, j) = zij(i, j)*zdeta
1921 0 : zij(j, i) = zij(i, j)
1922 : END DO
1923 : END DO
1924 : END DO
1925 0 : DO i = 1, 3
1926 0 : DO j = 1, 3
1927 0 : zij(i, j) = zij(i, j)*zphase(i)*zphase(j)
1928 0 : zz = zij(i, j)/zi(i)/zi(j)
1929 0 : cij(i, j) = AIMAG(LOG(zz))/twopi
1930 : END DO
1931 : END DO
1932 0 : cij = 0.5_dp*cij/twopi/twopi
1933 0 : cij = MATMUL(MATMUL(cell%hmat, cij), TRANSPOSE(cell%hmat))
1934 0 : DO k = 4, 9
1935 0 : ix = indco(1, k + 1)
1936 0 : iy = indco(2, k + 1)
1937 0 : iz = indco(3, k + 1)
1938 0 : IF (ix == 0) THEN
1939 0 : rmom(k + 1, 2) = cij(iy, iz)
1940 0 : ELSE IF (iy == 0) THEN
1941 0 : rmom(k + 1, 2) = cij(ix, iz)
1942 0 : ELSE IF (iz == 0) THEN
1943 0 : rmom(k + 1, 2) = cij(ix, iy)
1944 : END IF
1945 : END DO
1946 : CASE (3)
1947 : ! Octapole
1948 0 : CPABORT("Berry phase moments bigger than 2 not implemented")
1949 : CASE (4)
1950 : ! Hexadecapole
1951 0 : CPABORT("Berry phase moments bigger than 3 not implemented")
1952 : CASE DEFAULT
1953 472 : CPABORT("Berry phase moments bigger than 4 not implemented")
1954 : END SELECT
1955 : END DO
1956 :
1957 : ! electronic contribution
1958 :
1959 7552 : ria = twopi*REAL(nmotot, dp)*occ*MATMUL(cell%h_inv, rcc)
1960 1888 : xphase = CMPLX(COS(ria), SIN(ria), dp)
1961 :
1962 : ! charge
1963 472 : trace = 0.0_dp
1964 966 : DO ispin = 1, dft_control%nspins
1965 494 : CALL dbcsr_dot(rho_ao(ispin)%matrix, matrix_s(1)%matrix, trace)
1966 966 : rmom(1, 1) = rmom(1, 1) + trace
1967 : END DO
1968 :
1969 472 : zi = 0._dp
1970 472 : zij = 0._dp
1971 : zijk = 0._dp
1972 : zijkl = 0._dp
1973 :
1974 944 : DO l = 1, nmom
1975 472 : SELECT CASE (l)
1976 : CASE (1)
1977 : ! Dipole
1978 1888 : DO i = 1, 3
1979 5664 : kvec(:) = twopi*cell%h_inv(i, :)
1980 1416 : CALL build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec)
1981 1416 : IF (qs_env%run_rtp) THEN
1982 48 : CALL get_qs_env(qs_env, rtp=rtp)
1983 48 : CALL get_rtp(rtp, mos_new=mos_new)
1984 48 : CALL op_orbbas_rtp(cosmat, sinmat, mos, op_fm_set, mos_new)
1985 : ELSE
1986 1368 : CALL op_orbbas(cosmat, sinmat, mos, op_fm_set, opvec)
1987 : END IF
1988 1416 : zdet = CMPLX(1._dp, 0._dp, dp)
1989 2898 : DO ispin = 1, dft_control%nspins
1990 1482 : CALL cp_cfm_get_info(eigrmat(ispin), ncol_local=tmp_dim)
1991 8232 : DO idim = 1, tmp_dim
1992 : eigrmat(ispin)%local_data(:, idim) = &
1993 : CMPLX(op_fm_set(1, ispin)%local_data(:, idim), &
1994 43734 : -op_fm_set(2, ispin)%local_data(:, idim), dp)
1995 : END DO
1996 : ! CALL cp_cfm_lu_decompose(eigrmat(ispin), zdeta)
1997 1482 : CALL cp_cfm_det(eigrmat(ispin), zdeta)
1998 1482 : zdet = zdet*zdeta
1999 4380 : IF (dft_control%nspins == 1) THEN
2000 1350 : zdet = zdet*zdeta
2001 : END IF
2002 : END DO
2003 1888 : zi(i) = zdet
2004 : END DO
2005 1888 : zi = zi*xphase
2006 : CASE (2)
2007 : ! Quadrupole
2008 0 : CPABORT("Berry phase moments bigger than 1 not implemented")
2009 0 : DO i = 1, 3
2010 0 : DO j = i, 3
2011 0 : kvec(:) = twopi*(cell%h_inv(i, :) + cell%h_inv(j, :))
2012 0 : CALL build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec)
2013 0 : IF (qs_env%run_rtp) THEN
2014 0 : CALL get_qs_env(qs_env, rtp=rtp)
2015 0 : CALL get_rtp(rtp, mos_new=mos_new)
2016 0 : CALL op_orbbas_rtp(cosmat, sinmat, mos, op_fm_set, mos_new)
2017 : ELSE
2018 0 : CALL op_orbbas(cosmat, sinmat, mos, op_fm_set, opvec)
2019 : END IF
2020 0 : zdet = CMPLX(1._dp, 0._dp, dp)
2021 0 : DO ispin = 1, dft_control%nspins
2022 0 : CALL cp_cfm_get_info(eigrmat(ispin), ncol_local=tmp_dim)
2023 0 : DO idim = 1, tmp_dim
2024 : eigrmat(ispin)%local_data(:, idim) = &
2025 : CMPLX(op_fm_set(1, ispin)%local_data(:, idim), &
2026 0 : -op_fm_set(2, ispin)%local_data(:, idim), dp)
2027 : END DO
2028 : ! CALL cp_cfm_lu_decompose(eigrmat(ispin), zdeta)
2029 0 : CALL cp_cfm_det(eigrmat(ispin), zdeta)
2030 0 : zdet = zdet*zdeta
2031 0 : IF (dft_control%nspins == 1) THEN
2032 0 : zdet = zdet*zdeta
2033 : END IF
2034 : END DO
2035 0 : zij(i, j) = zdet*xphase(i)*xphase(j)
2036 0 : zij(j, i) = zdet*xphase(i)*xphase(j)
2037 : END DO
2038 : END DO
2039 : CASE (3)
2040 : ! Octapole
2041 0 : CPABORT("Berry phase moments bigger than 2 not implemented")
2042 : CASE (4)
2043 : ! Hexadecapole
2044 0 : CPABORT("Berry phase moments bigger than 3 not implemented")
2045 : CASE DEFAULT
2046 472 : CPABORT("Berry phase moments bigger than 4 not implemented")
2047 : END SELECT
2048 : END DO
2049 944 : DO l = 1, nmom
2050 472 : SELECT CASE (l)
2051 : CASE (1)
2052 : ! Dipole (apply periodic (2 Pi) boundary conditions)
2053 1888 : ci = AIMAG(LOG(zi))
2054 1888 : DO i = 1, 3
2055 1416 : IF (qq(i) + ci(i) > pi) ci(i) = ci(i) - twopi
2056 1888 : IF (qq(i) + ci(i) < -pi) ci(i) = ci(i) + twopi
2057 : END DO
2058 8968 : rmom(2:4, 1) = MATMUL(cell%hmat, ci)/twopi
2059 : CASE (2)
2060 : ! Quadrupole
2061 0 : CPABORT("Berry phase moments bigger than 1 not implemented")
2062 0 : DO i = 1, 3
2063 0 : DO j = 1, 3
2064 0 : zz = zij(i, j)/zi(i)/zi(j)
2065 0 : cij(i, j) = AIMAG(LOG(zz))/twopi
2066 : END DO
2067 : END DO
2068 0 : cij = 0.5_dp*cij/twopi/twopi
2069 0 : cij = MATMUL(MATMUL(cell%hmat, cij), TRANSPOSE(cell%hmat))
2070 0 : DO k = 4, 9
2071 0 : ix = indco(1, k + 1)
2072 0 : iy = indco(2, k + 1)
2073 0 : iz = indco(3, k + 1)
2074 0 : IF (ix == 0) THEN
2075 0 : rmom(k + 1, 1) = cij(iy, iz)
2076 0 : ELSE IF (iy == 0) THEN
2077 0 : rmom(k + 1, 1) = cij(ix, iz)
2078 0 : ELSE IF (iz == 0) THEN
2079 0 : rmom(k + 1, 1) = cij(ix, iy)
2080 : END IF
2081 : END DO
2082 : CASE (3)
2083 : ! Octapole
2084 0 : CPABORT("Berry phase moments bigger than 2 not implemented")
2085 : CASE (4)
2086 : ! Hexadecapole
2087 0 : CPABORT("Berry phase moments bigger than 3 not implemented")
2088 : CASE DEFAULT
2089 472 : CPABORT("Berry phase moments bigger than 4 not implemented")
2090 : END SELECT
2091 : END DO
2092 :
2093 2360 : rmom(:, 3) = rmom(:, 1) + rmom(:, 2)
2094 472 : description = "[DIPOLE]"
2095 472 : CALL cp_results_erase(results=results, description=description)
2096 : CALL put_results(results=results, description=description, &
2097 472 : values=rmom(2:4, 3))
2098 472 : IF (magnetic) THEN
2099 0 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.TRUE., mmom=mmom)
2100 : ELSE
2101 472 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.TRUE.)
2102 : END IF
2103 :
2104 472 : DEALLOCATE (rmom)
2105 472 : DEALLOCATE (rlab)
2106 472 : IF (magnetic) THEN
2107 0 : DEALLOCATE (mmom)
2108 : END IF
2109 :
2110 472 : CALL dbcsr_deallocate_matrix(cosmat)
2111 472 : CALL dbcsr_deallocate_matrix(sinmat)
2112 :
2113 472 : CALL cp_fm_release(opvec)
2114 472 : CALL cp_fm_release(op_fm_set)
2115 966 : DO ispin = 1, dft_control%nspins
2116 966 : CALL cp_cfm_release(eigrmat(ispin))
2117 : END DO
2118 472 : DEALLOCATE (eigrmat)
2119 :
2120 472 : CALL timestop(handle)
2121 :
2122 1416 : END SUBROUTINE qs_moment_berry_phase
2123 :
2124 : ! **************************************************************************************************
2125 : !> \brief ...
2126 : !> \param cosmat ...
2127 : !> \param sinmat ...
2128 : !> \param mos ...
2129 : !> \param op_fm_set ...
2130 : !> \param opvec ...
2131 : ! **************************************************************************************************
2132 1368 : SUBROUTINE op_orbbas(cosmat, sinmat, mos, op_fm_set, opvec)
2133 :
2134 : TYPE(dbcsr_type), POINTER :: cosmat, sinmat
2135 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2136 : TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: op_fm_set
2137 : TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: opvec
2138 :
2139 : INTEGER :: i, nao, nmo
2140 : TYPE(cp_fm_type), POINTER :: mo_coeff
2141 :
2142 2778 : DO i = 1, SIZE(op_fm_set, 2) ! spin
2143 1410 : CALL get_mo_set(mo_set=mos(i), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
2144 1410 : CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff, opvec(i), ncol=nmo)
2145 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff, opvec(i), 0.0_dp, &
2146 1410 : op_fm_set(1, i))
2147 1410 : CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff, opvec(i), ncol=nmo)
2148 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff, opvec(i), 0.0_dp, &
2149 4188 : op_fm_set(2, i))
2150 : END DO
2151 :
2152 1368 : END SUBROUTINE op_orbbas
2153 :
2154 : ! **************************************************************************************************
2155 : !> \brief ...
2156 : !> \param cosmat ...
2157 : !> \param sinmat ...
2158 : !> \param mos ...
2159 : !> \param op_fm_set ...
2160 : !> \param mos_new ...
2161 : ! **************************************************************************************************
2162 48 : SUBROUTINE op_orbbas_rtp(cosmat, sinmat, mos, op_fm_set, mos_new)
2163 :
2164 : TYPE(dbcsr_type), POINTER :: cosmat, sinmat
2165 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
2166 : TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: op_fm_set
2167 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
2168 :
2169 : INTEGER :: i, icol, lcol, nao, newdim, nmo
2170 : LOGICAL :: double_col, double_row
2171 : TYPE(cp_fm_struct_type), POINTER :: newstruct, newstruct1
2172 : TYPE(cp_fm_type) :: work, work1, work2
2173 : TYPE(cp_fm_type), POINTER :: mo_coeff
2174 :
2175 120 : DO i = 1, SIZE(op_fm_set, 2) ! spin
2176 72 : CALL get_mo_set(mo_set=mos(i), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
2177 72 : CALL cp_fm_get_info(mos_new(2*i), ncol_local=lcol, ncol_global=nmo)
2178 72 : double_col = .TRUE.
2179 72 : double_row = .FALSE.
2180 : CALL cp_fm_struct_double(newstruct, &
2181 : mos_new(2*i)%matrix_struct, &
2182 : mos_new(2*i)%matrix_struct%context, &
2183 : double_col, &
2184 72 : double_row)
2185 :
2186 72 : CALL cp_fm_create(work, matrix_struct=newstruct)
2187 72 : CALL cp_fm_create(work1, matrix_struct=newstruct)
2188 72 : CALL cp_fm_create(work2, matrix_struct=newstruct)
2189 72 : CALL cp_fm_get_info(work, ncol_global=newdim)
2190 :
2191 72 : CALL cp_fm_set_all(work, 0.0_dp, 0.0_dp)
2192 336 : DO icol = 1, lcol
2193 3300 : work%local_data(:, icol) = mos_new(2*i - 1)%local_data(:, icol)
2194 3372 : work%local_data(:, icol + lcol) = mos_new(2*i)%local_data(:, icol)
2195 : END DO
2196 :
2197 72 : CALL cp_dbcsr_sm_fm_multiply(cosmat, work, work1, ncol=newdim)
2198 72 : CALL cp_dbcsr_sm_fm_multiply(sinmat, work, work2, ncol=newdim)
2199 :
2200 336 : DO icol = 1, lcol
2201 3300 : work%local_data(:, icol) = work1%local_data(:, icol) - work2%local_data(:, icol + lcol)
2202 3372 : work%local_data(:, icol + lcol) = work1%local_data(:, icol + lcol) + work2%local_data(:, icol)
2203 : END DO
2204 :
2205 72 : CALL cp_fm_release(work1)
2206 72 : CALL cp_fm_release(work2)
2207 :
2208 : CALL cp_fm_struct_double(newstruct1, &
2209 : op_fm_set(1, i)%matrix_struct, &
2210 : op_fm_set(1, i)%matrix_struct%context, &
2211 : double_col, &
2212 72 : double_row)
2213 :
2214 72 : CALL cp_fm_create(work1, matrix_struct=newstruct1)
2215 :
2216 : CALL parallel_gemm("T", "N", nmo, newdim, nao, 1.0_dp, mos_new(2*i - 1), &
2217 72 : work, 0.0_dp, work1)
2218 :
2219 336 : DO icol = 1, lcol
2220 756 : op_fm_set(1, i)%local_data(:, icol) = work1%local_data(:, icol)
2221 828 : op_fm_set(2, i)%local_data(:, icol) = work1%local_data(:, icol + lcol)
2222 : END DO
2223 :
2224 : CALL parallel_gemm("T", "N", nmo, newdim, nao, 1.0_dp, mos_new(2*i), &
2225 72 : work, 0.0_dp, work1)
2226 :
2227 336 : DO icol = 1, lcol
2228 : op_fm_set(1, i)%local_data(:, icol) = &
2229 756 : op_fm_set(1, i)%local_data(:, icol) + work1%local_data(:, icol + lcol)
2230 : op_fm_set(2, i)%local_data(:, icol) = &
2231 828 : op_fm_set(2, i)%local_data(:, icol) - work1%local_data(:, icol)
2232 : END DO
2233 :
2234 72 : CALL cp_fm_release(work)
2235 72 : CALL cp_fm_release(work1)
2236 72 : CALL cp_fm_struct_release(newstruct)
2237 336 : CALL cp_fm_struct_release(newstruct1)
2238 :
2239 : END DO
2240 :
2241 48 : END SUBROUTINE op_orbbas_rtp
2242 :
2243 : ! **************************************************************************************************
2244 : !> \brief ...
2245 : !> \param qs_env ...
2246 : !> \param magnetic ...
2247 : !> \param nmoments ...
2248 : !> \param reference ...
2249 : !> \param ref_point ...
2250 : !> \param unit_number ...
2251 : !> \param vel_reprs ...
2252 : !> \param com_nl ...
2253 : ! **************************************************************************************************
2254 796 : SUBROUTINE qs_moment_locop(qs_env, magnetic, nmoments, reference, ref_point, unit_number, vel_reprs, com_nl)
2255 :
2256 : TYPE(qs_environment_type), POINTER :: qs_env
2257 : LOGICAL, INTENT(IN) :: magnetic
2258 : INTEGER, INTENT(IN) :: nmoments, reference
2259 : REAL(dp), DIMENSION(:), INTENT(IN), POINTER :: ref_point
2260 : INTEGER, INTENT(IN) :: unit_number
2261 : LOGICAL, INTENT(IN), OPTIONAL :: vel_reprs, com_nl
2262 :
2263 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_moment_locop'
2264 :
2265 796 : CHARACTER(LEN=8), ALLOCATABLE, DIMENSION(:) :: rlab
2266 : CHARACTER(LEN=default_string_length) :: description
2267 : INTEGER :: akind, handle, i, ia, iatom, idir, &
2268 : ikind, ispin, ix, iy, iz, l, nm, nmom, &
2269 : order
2270 : LOGICAL :: my_com_nl, my_velreprs
2271 : REAL(dp) :: charge, dd, strace, trace
2272 796 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: mmom, nlcom_rrv, nlcom_rrv_vrr, &
2273 796 : nlcom_rv, nlcom_rvr, nlcom_rxrv, &
2274 796 : qupole_der, rmom_vel
2275 796 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rmom
2276 : REAL(dp), DIMENSION(3) :: rcc, ria
2277 : TYPE(atomic_kind_type), POINTER :: atomic_kind
2278 : TYPE(cell_type), POINTER :: cell
2279 : TYPE(cp_result_type), POINTER :: results
2280 796 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: magmom, matrix_s, moments, momentum, &
2281 796 : rho_ao
2282 796 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: moments_der
2283 : TYPE(dbcsr_type), POINTER :: tmp_ao
2284 : TYPE(dft_control_type), POINTER :: dft_control
2285 : TYPE(distribution_1d_type), POINTER :: local_particles
2286 : TYPE(mp_para_env_type), POINTER :: para_env
2287 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2288 796 : POINTER :: sab_all, sab_orb
2289 796 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2290 796 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2291 : TYPE(qs_rho_type), POINTER :: rho
2292 :
2293 0 : CPASSERT(ASSOCIATED(qs_env))
2294 :
2295 796 : CALL timeset(routineN, handle)
2296 :
2297 796 : my_velreprs = .FALSE.
2298 796 : IF (PRESENT(vel_reprs)) my_velreprs = vel_reprs
2299 796 : IF (PRESENT(com_nl)) my_com_nl = com_nl
2300 796 : IF (my_velreprs) CALL cite_reference(Mattiat2019)
2301 :
2302 : ! reference point
2303 796 : CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
2304 :
2305 : ! only allow for moments up to maxl set by basis
2306 796 : nmom = MIN(nmoments, current_maxl)
2307 : ! electronic contribution
2308 796 : NULLIFY (dft_control, rho, cell, particle_set, qs_kind_set, results, para_env, matrix_s, rho_ao, sab_all, sab_orb)
2309 : CALL get_qs_env(qs_env, &
2310 : dft_control=dft_control, &
2311 : rho=rho, &
2312 : cell=cell, &
2313 : results=results, &
2314 : particle_set=particle_set, &
2315 : qs_kind_set=qs_kind_set, &
2316 : para_env=para_env, &
2317 : matrix_s=matrix_s, &
2318 : sab_all=sab_all, &
2319 796 : sab_orb=sab_orb)
2320 :
2321 796 : IF (my_com_nl) THEN
2322 28 : IF ((nmom >= 1) .AND. my_velreprs) THEN
2323 28 : ALLOCATE (nlcom_rv(3))
2324 112 : nlcom_rv(:) = 0._dp
2325 : END IF
2326 28 : IF ((nmom >= 2) .AND. my_velreprs) THEN
2327 28 : ALLOCATE (nlcom_rrv(6))
2328 196 : nlcom_rrv(:) = 0._dp
2329 28 : ALLOCATE (nlcom_rvr(6))
2330 196 : nlcom_rvr(:) = 0._dp
2331 28 : ALLOCATE (nlcom_rrv_vrr(6))
2332 196 : nlcom_rrv_vrr(:) = 0._dp
2333 : END IF
2334 28 : IF (magnetic) THEN
2335 6 : ALLOCATE (nlcom_rxrv(3))
2336 24 : nlcom_rxrv = 0._dp
2337 : END IF
2338 : ! Calculate non local correction terms
2339 28 : CALL calculate_commutator_nl_terms(qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, nlcom_rvr, nlcom_rrv_vrr, rcc)
2340 : END IF
2341 :
2342 796 : NULLIFY (moments)
2343 796 : nm = (6 + 11*nmom + 6*nmom**2 + nmom**3)/6 - 1
2344 796 : CALL dbcsr_allocate_matrix_set(moments, nm)
2345 3414 : DO i = 1, nm
2346 2618 : ALLOCATE (moments(i)%matrix)
2347 2618 : IF (my_velreprs .AND. (nmom >= 2)) THEN
2348 : CALL dbcsr_create(moments(i)%matrix, template=matrix_s(1)%matrix, &
2349 252 : matrix_type=dbcsr_type_symmetric)
2350 252 : CALL cp_dbcsr_alloc_block_from_nbl(moments(i)%matrix, sab_orb)
2351 : ELSE
2352 2366 : CALL dbcsr_copy(moments(i)%matrix, matrix_s(1)%matrix, "Moments")
2353 : END IF
2354 3414 : CALL dbcsr_set(moments(i)%matrix, 0.0_dp)
2355 : END DO
2356 :
2357 : ! calculate derivatives if quadrupole in vel. reprs. is requested
2358 796 : IF (my_velreprs .AND. (nmom >= 2)) THEN
2359 28 : NULLIFY (moments_der)
2360 28 : CALL dbcsr_allocate_matrix_set(moments_der, 3, 3)
2361 112 : DO i = 1, 3 ! x, y, z
2362 364 : DO idir = 1, 3 ! d/dx, d/dy, d/dz
2363 252 : CALL dbcsr_init_p(moments_der(i, idir)%matrix)
2364 : CALL dbcsr_create(moments_der(i, idir)%matrix, template=matrix_s(1)%matrix, &
2365 252 : matrix_type=dbcsr_type_antisymmetric)
2366 252 : CALL cp_dbcsr_alloc_block_from_nbl(moments_der(i, idir)%matrix, sab_orb)
2367 336 : CALL dbcsr_set(moments_der(i, idir)%matrix, 0.0_dp)
2368 : END DO
2369 : END DO
2370 28 : CALL build_local_moments_der_matrix(qs_env, moments_der, 1, 2, ref_point=rcc, moments=moments)
2371 : ELSE
2372 768 : CALL build_local_moment_matrix(qs_env, moments, nmom, ref_point=rcc)
2373 : END IF
2374 :
2375 796 : CALL qs_rho_get(rho, rho_ao=rho_ao)
2376 :
2377 3184 : ALLOCATE (rmom(nm + 1, 3))
2378 2388 : ALLOCATE (rlab(nm + 1))
2379 13426 : rmom = 0.0_dp
2380 4210 : rlab = ""
2381 :
2382 796 : IF ((my_velreprs .AND. (nmoments >= 1)) .OR. magnetic) THEN
2383 : ! Allocate matrix to store the matrix product to be traced (dbcsr_dot only works for products of
2384 : ! symmetric matrices)
2385 30 : NULLIFY (tmp_ao)
2386 30 : CALL dbcsr_init_p(tmp_ao)
2387 30 : CALL dbcsr_create(tmp_ao, template=matrix_s(1)%matrix, matrix_type=dbcsr_type_no_symmetry, name="tmp")
2388 30 : CALL cp_dbcsr_alloc_block_from_nbl(tmp_ao, sab_all)
2389 30 : CALL dbcsr_set(tmp_ao, 0.0_dp)
2390 : END IF
2391 :
2392 796 : trace = 0.0_dp
2393 1664 : DO ispin = 1, dft_control%nspins
2394 868 : CALL dbcsr_dot(rho_ao(ispin)%matrix, matrix_s(1)%matrix, trace)
2395 1664 : rmom(1, 1) = rmom(1, 1) + trace
2396 : END DO
2397 :
2398 3414 : DO i = 1, SIZE(moments)
2399 2618 : strace = 0._dp
2400 5452 : DO ispin = 1, dft_control%nspins
2401 2834 : IF (my_velreprs .AND. nmoments >= 2) THEN
2402 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, moments(i)%matrix, &
2403 252 : 0.0_dp, tmp_ao)
2404 252 : CALL dbcsr_trace(tmp_ao, trace)
2405 : ELSE
2406 2582 : CALL dbcsr_dot(rho_ao(ispin)%matrix, moments(i)%matrix, trace)
2407 : END IF
2408 5452 : strace = strace + trace
2409 : END DO
2410 3414 : rmom(i + 1, 1) = strace
2411 : END DO
2412 :
2413 796 : CALL dbcsr_deallocate_matrix_set(moments)
2414 :
2415 : ! nuclear contribution
2416 : CALL get_qs_env(qs_env=qs_env, &
2417 796 : local_particles=local_particles)
2418 2488 : DO ikind = 1, SIZE(local_particles%n_el)
2419 3726 : DO ia = 1, local_particles%n_el(ikind)
2420 1238 : iatom = local_particles%list(ikind)%array(ia)
2421 : ! fold atomic positions back into unit cell
2422 9904 : ria = pbc(particle_set(iatom)%r - rcc, cell) + rcc
2423 4952 : ria = ria - rcc
2424 1238 : atomic_kind => particle_set(iatom)%atomic_kind
2425 1238 : CALL get_atomic_kind(atomic_kind, kind_number=akind)
2426 1238 : CALL get_qs_kind(qs_kind_set(akind), core_charge=charge)
2427 1238 : rmom(1, 2) = rmom(1, 2) - charge
2428 6923 : DO l = 1, nm
2429 3993 : ix = indco(1, l + 1)
2430 3993 : iy = indco(2, l + 1)
2431 3993 : iz = indco(3, l + 1)
2432 3993 : dd = 1._dp
2433 3993 : IF (ix > 0) dd = dd*ria(1)**ix
2434 3993 : IF (iy > 0) dd = dd*ria(2)**iy
2435 3993 : IF (iz > 0) dd = dd*ria(3)**iz
2436 3993 : rmom(l + 1, 2) = rmom(l + 1, 2) - charge*dd
2437 5231 : CALL set_label(rlab(l + 1), ix, iy, iz)
2438 : END DO
2439 : END DO
2440 : END DO
2441 796 : CALL para_env%sum(rmom(:, 2))
2442 13426 : rmom(:, :) = -rmom(:, :)
2443 4210 : rmom(:, 3) = rmom(:, 1) + rmom(:, 2)
2444 :
2445 : ! magnetic moments
2446 796 : IF (magnetic) THEN
2447 8 : NULLIFY (magmom)
2448 8 : CALL dbcsr_allocate_matrix_set(magmom, 3)
2449 32 : DO i = 1, SIZE(magmom)
2450 24 : CALL dbcsr_init_p(magmom(i)%matrix)
2451 : CALL dbcsr_create(magmom(i)%matrix, template=matrix_s(1)%matrix, &
2452 24 : matrix_type=dbcsr_type_antisymmetric)
2453 24 : CALL cp_dbcsr_alloc_block_from_nbl(magmom(i)%matrix, sab_orb)
2454 32 : CALL dbcsr_set(magmom(i)%matrix, 0.0_dp)
2455 : END DO
2456 :
2457 8 : CALL build_local_magmom_matrix(qs_env, magmom, nmom, ref_point=rcc)
2458 :
2459 24 : ALLOCATE (mmom(SIZE(magmom)))
2460 32 : mmom(:) = 0.0_dp
2461 8 : IF (qs_env%run_rtp) THEN
2462 : ! get imaginary part of the density in rho_ao (the real part is not needed since the trace of the product
2463 : ! of a symmetric (REAL(rho_ao)) and an anti-symmetric (L_AO) matrix is zero)
2464 : ! There may be other cases, where the imaginary part of the density is relevant
2465 4 : NULLIFY (rho_ao)
2466 4 : CALL qs_rho_get(rho, rho_ao_im=rho_ao)
2467 : END IF
2468 : ! if the density is purely real this is an expensive way to calculate zero
2469 32 : DO i = 1, SIZE(magmom)
2470 24 : strace = 0._dp
2471 48 : DO ispin = 1, dft_control%nspins
2472 24 : CALL dbcsr_set(tmp_ao, 0.0_dp)
2473 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, magmom(i)%matrix, &
2474 24 : 0.0_dp, tmp_ao)
2475 24 : CALL dbcsr_trace(tmp_ao, trace)
2476 48 : strace = strace + trace
2477 : END DO
2478 32 : mmom(i) = strace
2479 : END DO
2480 :
2481 8 : CALL dbcsr_deallocate_matrix_set(magmom)
2482 : END IF
2483 :
2484 : ! velocity representations
2485 796 : IF (my_velreprs) THEN
2486 84 : ALLOCATE (rmom_vel(nm))
2487 280 : rmom_vel = 0.0_dp
2488 :
2489 84 : DO order = 1, nmom
2490 28 : SELECT CASE (order)
2491 :
2492 : CASE (1) ! expectation value of momentum
2493 28 : NULLIFY (momentum)
2494 28 : CALL dbcsr_allocate_matrix_set(momentum, 3)
2495 112 : DO i = 1, 3
2496 84 : CALL dbcsr_init_p(momentum(i)%matrix)
2497 : CALL dbcsr_create(momentum(i)%matrix, template=matrix_s(1)%matrix, &
2498 84 : matrix_type=dbcsr_type_antisymmetric)
2499 84 : CALL cp_dbcsr_alloc_block_from_nbl(momentum(i)%matrix, sab_orb)
2500 112 : CALL dbcsr_set(momentum(i)%matrix, 0.0_dp)
2501 : END DO
2502 28 : CALL build_lin_mom_matrix(qs_env, momentum)
2503 :
2504 : ! imaginary part of the density for RTP, real part gives 0 since momentum is antisymmetric
2505 28 : IF (qs_env%run_rtp) THEN
2506 22 : NULLIFY (rho_ao)
2507 22 : CALL qs_rho_get(rho, rho_ao_im=rho_ao)
2508 88 : DO idir = 1, SIZE(momentum)
2509 66 : strace = 0._dp
2510 132 : DO ispin = 1, dft_control%nspins
2511 66 : CALL dbcsr_set(tmp_ao, 0.0_dp)
2512 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, momentum(idir)%matrix, &
2513 66 : 0.0_dp, tmp_ao)
2514 66 : CALL dbcsr_trace(tmp_ao, trace)
2515 132 : strace = strace + trace
2516 : END DO
2517 88 : rmom_vel(idir) = rmom_vel(idir) + strace
2518 : END DO
2519 : END IF
2520 :
2521 28 : CALL dbcsr_deallocate_matrix_set(momentum)
2522 :
2523 : CASE (2) ! expectation value of quadrupole moment in vel. reprs.
2524 28 : ALLOCATE (qupole_der(9)) ! will contain the expectation values of r_\alpha * d/d r_\beta
2525 280 : qupole_der = 0._dp
2526 :
2527 28 : NULLIFY (rho_ao)
2528 28 : CALL qs_rho_get(rho, rho_ao=rho_ao)
2529 :
2530 : ! Calculate expectation value over real part
2531 28 : trace = 0._dp
2532 112 : DO i = 1, 3
2533 364 : DO idir = 1, 3
2534 252 : strace = 0._dp
2535 504 : DO ispin = 1, dft_control%nspins
2536 252 : CALL dbcsr_set(tmp_ao, 0._dp)
2537 252 : CALL dbcsr_multiply("T", "N", 1._dp, rho_ao(ispin)%matrix, moments_der(i, idir)%matrix, 0._dp, tmp_ao)
2538 252 : CALL dbcsr_trace(tmp_ao, trace)
2539 504 : strace = strace + trace
2540 : END DO
2541 336 : qupole_der((i - 1)*3 + idir) = qupole_der((i - 1)*3 + idir) + strace
2542 : END DO
2543 : END DO
2544 :
2545 28 : IF (qs_env%run_rtp) THEN
2546 22 : NULLIFY (rho_ao)
2547 22 : CALL qs_rho_get(rho, rho_ao_im=rho_ao)
2548 :
2549 : ! Calculate expectation value over imaginary part
2550 22 : trace = 0._dp
2551 88 : DO i = 1, 3
2552 286 : DO idir = 1, 3
2553 198 : strace = 0._dp
2554 396 : DO ispin = 1, dft_control%nspins
2555 198 : CALL dbcsr_set(tmp_ao, 0._dp)
2556 198 : CALL dbcsr_multiply("T", "N", 1._dp, rho_ao(ispin)%matrix, moments_der(i, idir)%matrix, 0._dp, tmp_ao)
2557 198 : CALL dbcsr_trace(tmp_ao, trace)
2558 396 : strace = strace + trace
2559 : END DO
2560 264 : qupole_der((i - 1)*3 + idir) = qupole_der((i - 1)*3 + idir) + strace
2561 : END DO
2562 : END DO
2563 : END IF
2564 :
2565 : ! calculate vel. reprs. of quadrupole moment from derivatives
2566 28 : rmom_vel(4) = -2*qupole_der(1) - rmom(1, 1)
2567 28 : rmom_vel(5) = -qupole_der(2) - qupole_der(4)
2568 28 : rmom_vel(6) = -qupole_der(3) - qupole_der(7)
2569 28 : rmom_vel(7) = -2*qupole_der(5) - rmom(1, 1)
2570 28 : rmom_vel(8) = -qupole_der(6) - qupole_der(8)
2571 28 : rmom_vel(9) = -2*qupole_der(9) - rmom(1, 1)
2572 :
2573 84 : DEALLOCATE (qupole_der)
2574 : CASE DEFAULT
2575 : END SELECT
2576 : END DO
2577 : END IF
2578 :
2579 796 : IF ((my_velreprs .AND. (nmoments >= 1)) .OR. magnetic) THEN
2580 30 : CALL dbcsr_deallocate_matrix(tmp_ao)
2581 : END IF
2582 796 : IF (my_velreprs .AND. (nmoments >= 2)) THEN
2583 28 : CALL dbcsr_deallocate_matrix_set(moments_der)
2584 : END IF
2585 :
2586 796 : description = "[DIPOLE]"
2587 796 : CALL cp_results_erase(results=results, description=description)
2588 : CALL put_results(results=results, description=description, &
2589 796 : values=rmom(2:4, 3))
2590 :
2591 796 : IF (magnetic .AND. my_velreprs) THEN
2592 6 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.FALSE., mmom=mmom, rmom_vel=rmom_vel)
2593 790 : ELSE IF (magnetic .AND. .NOT. my_velreprs) THEN
2594 2 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.FALSE., mmom=mmom)
2595 788 : ELSE IF (my_velreprs .AND. .NOT. magnetic) THEN
2596 22 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.FALSE., rmom_vel=rmom_vel)
2597 : ELSE
2598 766 : CALL print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic=.FALSE.)
2599 : END IF
2600 :
2601 796 : IF (my_com_nl) THEN
2602 28 : IF (magnetic) THEN
2603 24 : mmom(:) = nlcom_rxrv(:)
2604 : END IF
2605 28 : IF (my_velreprs .AND. (nmom >= 1)) THEN
2606 28 : DEALLOCATE (rmom_vel)
2607 28 : ALLOCATE (rmom_vel(21))
2608 112 : rmom_vel(1:3) = nlcom_rv
2609 : END IF
2610 28 : IF (my_velreprs .AND. (nmom >= 2)) THEN
2611 196 : rmom_vel(4:9) = nlcom_rrv
2612 196 : rmom_vel(10:15) = nlcom_rvr
2613 196 : rmom_vel(16:21) = nlcom_rrv_vrr
2614 : END IF
2615 28 : IF (magnetic .AND. .NOT. my_velreprs) THEN
2616 0 : CALL print_moments_nl(unit_number, nmom, rlab, mmom=mmom)
2617 28 : ELSE IF (my_velreprs .AND. .NOT. magnetic) THEN
2618 22 : CALL print_moments_nl(unit_number, nmom, rlab, rmom_vel=rmom_vel)
2619 6 : ELSE IF (my_velreprs .AND. magnetic) THEN
2620 6 : CALL print_moments_nl(unit_number, nmom, rlab, mmom=mmom, rmom_vel=rmom_vel)
2621 : END IF
2622 :
2623 : END IF
2624 :
2625 : IF (my_com_nl) THEN
2626 28 : IF (nmom >= 1 .AND. my_velreprs) DEALLOCATE (nlcom_rv)
2627 28 : IF (nmom >= 2 .AND. my_velreprs) THEN
2628 28 : DEALLOCATE (nlcom_rrv)
2629 28 : DEALLOCATE (nlcom_rvr)
2630 28 : DEALLOCATE (nlcom_rrv_vrr)
2631 : END IF
2632 28 : IF (magnetic) DEALLOCATE (nlcom_rxrv)
2633 : END IF
2634 :
2635 796 : DEALLOCATE (rmom)
2636 796 : DEALLOCATE (rlab)
2637 796 : IF (magnetic) THEN
2638 8 : DEALLOCATE (mmom)
2639 : END IF
2640 796 : IF (my_velreprs) THEN
2641 28 : DEALLOCATE (rmom_vel)
2642 : END IF
2643 :
2644 796 : CALL timestop(handle)
2645 :
2646 1592 : END SUBROUTINE qs_moment_locop
2647 :
2648 : ! **************************************************************************************************
2649 : !> \brief ...
2650 : !> \param label ...
2651 : !> \param ix ...
2652 : !> \param iy ...
2653 : !> \param iz ...
2654 : ! **************************************************************************************************
2655 5409 : SUBROUTINE set_label(label, ix, iy, iz)
2656 : CHARACTER(LEN=*), INTENT(OUT) :: label
2657 : INTEGER, INTENT(IN) :: ix, iy, iz
2658 :
2659 : INTEGER :: i
2660 :
2661 5409 : label = ""
2662 7345 : DO i = 1, ix
2663 7345 : WRITE (label(i:), "(A1)") "X"
2664 : END DO
2665 7345 : DO i = ix + 1, ix + iy
2666 7345 : WRITE (label(i:), "(A1)") "Y"
2667 : END DO
2668 7345 : DO i = ix + iy + 1, ix + iy + iz
2669 7345 : WRITE (label(i:), "(A1)") "Z"
2670 : END DO
2671 :
2672 5409 : END SUBROUTINE set_label
2673 :
2674 : ! **************************************************************************************************
2675 : !> \brief ...
2676 : !> \param unit_number ...
2677 : !> \param nmom ...
2678 : !> \param rmom ...
2679 : !> \param rlab ...
2680 : !> \param rcc ...
2681 : !> \param cell ...
2682 : !> \param periodic ...
2683 : !> \param mmom ...
2684 : !> \param rmom_vel ...
2685 : ! **************************************************************************************************
2686 1268 : SUBROUTINE print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic, mmom, rmom_vel)
2687 : INTEGER, INTENT(IN) :: unit_number, nmom
2688 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: rmom
2689 : CHARACTER(LEN=8), DIMENSION(:) :: rlab
2690 : REAL(dp), DIMENSION(3), INTENT(IN) :: rcc
2691 : TYPE(cell_type), POINTER :: cell
2692 : LOGICAL :: periodic
2693 : REAL(dp), DIMENSION(:), INTENT(IN), OPTIONAL :: mmom, rmom_vel
2694 :
2695 : INTEGER :: i, i0, i1, j, l
2696 : REAL(dp) :: dd
2697 :
2698 1268 : IF (unit_number > 0) THEN
2699 1949 : DO l = 0, nmom
2700 644 : SELECT CASE (l)
2701 : CASE (0)
2702 644 : WRITE (unit_number, "(T3,A,T33,3F16.8)") "Reference Point [Bohr]", rcc
2703 644 : WRITE (unit_number, "(T3,A)") "Charges"
2704 : WRITE (unit_number, "(T5,A,T18,F14.8,T36,A,T42,F14.8,T60,A,T67,F14.8)") &
2705 644 : "Electronic=", rmom(1, 1), "Core=", rmom(1, 2), "Total=", rmom(1, 3)
2706 : CASE (1)
2707 644 : IF (periodic) THEN
2708 246 : WRITE (unit_number, "(T3,A)") "Dipole vectors are based on the periodic (Berry phase) operator."
2709 246 : WRITE (unit_number, "(T3,A)") "They are defined modulo integer multiples of the cell matrix [Debye]."
2710 984 : WRITE (unit_number, "(T3,A,3(F14.8,1X),A)") "[X] [", cell%hmat(1, :)*debye, "] [i]"
2711 984 : WRITE (unit_number, "(T3,A,3(F14.8,1X),A)") "[Y]=[", cell%hmat(2, :)*debye, "]*[j]"
2712 984 : WRITE (unit_number, "(T3,A,3(F14.8,1X),A)") "[Z] [", cell%hmat(3, :)*debye, "] [k]"
2713 : ELSE
2714 398 : WRITE (unit_number, "(T3,A)") "Dipoles are based on the traditional operator."
2715 : END IF
2716 2576 : dd = SQRT(SUM(rmom(2:4, 3)**2))*debye
2717 644 : WRITE (unit_number, "(T3,A)") "Dipole moment [Debye]"
2718 : WRITE (unit_number, "(T5,3(A,A,E15.7,1X),T60,A,T68,F13.7)") &
2719 2576 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye, i=2, 4), "Total=", dd
2720 : CASE (2)
2721 15 : WRITE (unit_number, "(T3,A)") "Quadrupole moment [Debye*Angstrom]"
2722 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2723 60 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr, i=5, 7)
2724 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2725 60 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr, i=8, 10)
2726 : CASE (3)
2727 1 : WRITE (unit_number, "(T3,A)") "Octapole moment [Debye*Angstrom**2]"
2728 : WRITE (unit_number, "(T7,4(A,A,F14.8,3X))") &
2729 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr, i=11, 14)
2730 : WRITE (unit_number, "(T7,4(A,A,F14.8,3X))") &
2731 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr, i=15, 18)
2732 : WRITE (unit_number, "(T7,4(A,A,F14.8,3X))") &
2733 3 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr, i=19, 20)
2734 : CASE (4)
2735 1 : WRITE (unit_number, "(T3,A)") "Hexadecapole moment [Debye*Angstrom**3]"
2736 : WRITE (unit_number, "(T6,4(A,A,F14.8,2X))") &
2737 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr/bohr, i=21, 24)
2738 : WRITE (unit_number, "(T6,4(A,A,F14.8,2X))") &
2739 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr/bohr, i=25, 28)
2740 : WRITE (unit_number, "(T6,4(A,A,F14.8,2X))") &
2741 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr/bohr, i=29, 32)
2742 : WRITE (unit_number, "(T6,4(A,A,F14.8,2X))") &
2743 5 : (TRIM(rlab(i)), "=", rmom(i, 3)*debye/bohr/bohr/bohr, i=32, 35)
2744 : CASE DEFAULT
2745 0 : WRITE (unit_number, "(T3,A,A,I2)") "Higher moment [Debye*Angstrom**(L-1)]", &
2746 0 : " L=", l
2747 0 : i0 = (6 + 11*(l - 1) + 6*(l - 1)**2 + (l - 1)**3)/6
2748 0 : i1 = (6 + 11*l + 6*l**2 + l**3)/6 - 1
2749 0 : dd = debye/(bohr)**(l - 1)
2750 1305 : DO i = i0, i1, 3
2751 : WRITE (unit_number, "(T18,3(A,A,F14.8,4X))") &
2752 0 : (TRIM(rlab(j + 1)), "=", rmom(j + 1, 3)*dd, j=i, MIN(i1, i + 2))
2753 : END DO
2754 : END SELECT
2755 : END DO
2756 644 : IF (PRESENT(mmom)) THEN
2757 4 : IF (nmom >= 1) THEN
2758 16 : dd = SQRT(SUM(mmom(1:3)**2))
2759 4 : WRITE (unit_number, "(T3,A)") "Orbital angular momentum [a. u.]"
2760 : WRITE (unit_number, "(T5,3(A,A,E16.8,1X),T64,A,T71,F14.8)") &
2761 16 : (TRIM(rlab(i + 1)), "=", mmom(i), i=1, 3), "Total=", dd
2762 : END IF
2763 : END IF
2764 644 : IF (PRESENT(rmom_vel)) THEN
2765 42 : DO l = 1, nmom
2766 14 : SELECT CASE (l)
2767 : CASE (1)
2768 56 : dd = SQRT(SUM(rmom_vel(1:3)**2))
2769 14 : WRITE (unit_number, "(T3,A)") "Expectation value of momentum operator [a. u.]"
2770 : WRITE (unit_number, "(T5,3(A,A,E16.8,1X),T64,A,T71,F14.8)") &
2771 56 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=1, 3), "Total=", dd
2772 : CASE (2)
2773 14 : WRITE (unit_number, "(T3,A)") "Expectation value of quadrupole operator in vel. repr. [a. u.]"
2774 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2775 56 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=4, 6)
2776 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2777 84 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=7, 9)
2778 : CASE DEFAULT
2779 : END SELECT
2780 : END DO
2781 : END IF
2782 : END IF
2783 :
2784 1268 : END SUBROUTINE print_moments
2785 :
2786 : ! **************************************************************************************************
2787 : !> \brief ...
2788 : !> \param unit_number ...
2789 : !> \param nmom ...
2790 : !> \param rlab ...
2791 : !> \param mmom ...
2792 : !> \param rmom_vel ...
2793 : ! **************************************************************************************************
2794 28 : SUBROUTINE print_moments_nl(unit_number, nmom, rlab, mmom, rmom_vel)
2795 : INTEGER, INTENT(IN) :: unit_number, nmom
2796 : CHARACTER(LEN=8), DIMENSION(:) :: rlab
2797 : REAL(dp), DIMENSION(:), INTENT(IN), OPTIONAL :: mmom, rmom_vel
2798 :
2799 : INTEGER :: i, l
2800 : REAL(dp) :: dd
2801 :
2802 28 : IF (unit_number > 0) THEN
2803 14 : IF (PRESENT(mmom)) THEN
2804 3 : IF (nmom >= 1) THEN
2805 12 : dd = SQRT(SUM(mmom(1:3)**2))
2806 3 : WRITE (unit_number, "(T3,A)") "Expectation value of rx[r,V_nl] [a. u.]"
2807 : WRITE (unit_number, "(T5,3(A,A,E16.8,1X),T64,A,T71,F14.8)") &
2808 12 : (TRIM(rlab(i + 1)), "=", mmom(i), i=1, 3), "Total=", dd
2809 : END IF
2810 : END IF
2811 14 : IF (PRESENT(rmom_vel)) THEN
2812 42 : DO l = 1, nmom
2813 14 : SELECT CASE (l)
2814 : CASE (1)
2815 56 : dd = SQRT(SUM(rmom_vel(1:3)**2))
2816 14 : WRITE (unit_number, "(T3,A)") "Expectation value of [r,V_nl] [a. u.]"
2817 : WRITE (unit_number, "(T5,3(A,A,E16.8,1X),T64,A,T71,F14.8)") &
2818 56 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=1, 3), "Total=", dd
2819 : CASE (2)
2820 14 : WRITE (unit_number, "(T3,A)") "Expectation value of [rr,V_nl] [a. u.]"
2821 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2822 56 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=4, 6)
2823 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2824 56 : (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=7, 9)
2825 14 : WRITE (unit_number, "(T3,A)") "Expectation value of r x V_nl x r [a. u.]"
2826 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2827 56 : (TRIM(rlab(i + 1 - 6)), "=", rmom_vel(i), i=10, 12)
2828 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2829 56 : (TRIM(rlab(i + 1 - 6)), "=", rmom_vel(i), i=13, 15)
2830 14 : WRITE (unit_number, "(T3,A)") "Expectation value of r x r x V_nl + V_nl x r x r [a. u.]"
2831 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2832 56 : (TRIM(rlab(i + 1 - 12)), "=", rmom_vel(i), i=16, 18)
2833 : WRITE (unit_number, "(T17,3(A,A,E16.8,9X))") &
2834 84 : (TRIM(rlab(i + 1 - 12)), "=", rmom_vel(i), i=19, 21)
2835 : CASE DEFAULT
2836 : END SELECT
2837 : END DO
2838 : END IF
2839 : END IF
2840 :
2841 28 : END SUBROUTINE print_moments_nl
2842 :
2843 : ! **************************************************************************************************
2844 : !> \brief Calculate the expectation value of operators related to non-local potential:
2845 : !> [r, Vnl], noted rv
2846 : !> r x [r,Vnl], noted rxrv
2847 : !> [rr,Vnl], noted rrv
2848 : !> r x Vnl x r, noted rvr
2849 : !> r x r x Vnl + Vnl x r x r, noted rrv_vrr
2850 : !> Note that the 3 first operator are commutator while the 2 last
2851 : !> are not. For reading clarity the same notation is used for all 5
2852 : !> operators.
2853 : !> \param qs_env ...
2854 : !> \param nlcom_rv ...
2855 : !> \param nlcom_rxrv ...
2856 : !> \param nlcom_rrv ...
2857 : !> \param nlcom_rvr ...
2858 : !> \param nlcom_rrv_vrr ...
2859 : !> \param ref_point ...
2860 : ! **************************************************************************************************
2861 28 : SUBROUTINE calculate_commutator_nl_terms(qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, nlcom_rvr, &
2862 : nlcom_rrv_vrr, ref_point)
2863 :
2864 : TYPE(qs_environment_type), POINTER :: qs_env
2865 : REAL(dp), ALLOCATABLE, DIMENSION(:), OPTIONAL :: nlcom_rv, nlcom_rxrv, nlcom_rrv, &
2866 : nlcom_rvr, nlcom_rrv_vrr
2867 : REAL(dp), DIMENSION(3) :: ref_point
2868 :
2869 : CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_commutator_nl_terms'
2870 :
2871 : INTEGER :: handle, ind, ispin
2872 : LOGICAL :: calc_rrv, calc_rrv_vrr, calc_rv, &
2873 : calc_rvr, calc_rxrv
2874 : REAL(dp) :: eps_ppnl, strace, trace
2875 : TYPE(cell_type), POINTER :: cell
2876 28 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_rrv, matrix_rrv_vrr, matrix_rv, &
2877 28 : matrix_rvr, matrix_rxrv, matrix_s, &
2878 28 : rho_ao
2879 : TYPE(dbcsr_type), POINTER :: tmp_ao
2880 : TYPE(dft_control_type), POINTER :: dft_control
2881 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2882 28 : POINTER :: sab_all, sab_orb, sap_ppnl
2883 28 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2884 28 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2885 : TYPE(qs_rho_type), POINTER :: rho
2886 :
2887 28 : CALL timeset(routineN, handle)
2888 :
2889 28 : calc_rv = .FALSE.
2890 28 : calc_rxrv = .FALSE.
2891 28 : calc_rrv = .FALSE.
2892 28 : calc_rvr = .FALSE.
2893 28 : calc_rrv_vrr = .FALSE.
2894 :
2895 : ! rv, rxrv and rrv are commutator matrices: anti-symmetric.
2896 : ! The real part of the density matrix rho_ao is symmetric so that
2897 : ! the expectation value of real density matrix is zero. Hence, if
2898 : ! the density matrix is real, no need to compute these quantities.
2899 : ! This is not the case for rvr and rrv_vrr which are symmetric.
2900 :
2901 28 : IF (ALLOCATED(nlcom_rv)) THEN
2902 112 : nlcom_rv(:) = 0._dp
2903 28 : IF (qs_env%run_rtp) calc_rv = .TRUE.
2904 : END IF
2905 28 : IF (ALLOCATED(nlcom_rxrv)) THEN
2906 24 : nlcom_rxrv(:) = 0._dp
2907 6 : IF (qs_env%run_rtp) calc_rxrv = .TRUE.
2908 : END IF
2909 28 : IF (ALLOCATED(nlcom_rrv)) THEN
2910 196 : nlcom_rrv(:) = 0._dp
2911 28 : IF (qs_env%run_rtp) calc_rrv = .TRUE.
2912 : END IF
2913 28 : IF (ALLOCATED(nlcom_rvr)) THEN
2914 196 : nlcom_rvr(:) = 0._dp
2915 : calc_rvr = .TRUE.
2916 : END IF
2917 28 : IF (ALLOCATED(nlcom_rrv_vrr)) THEN
2918 196 : nlcom_rrv_vrr(:) = 0._dp
2919 : calc_rrv_vrr = .TRUE.
2920 : END IF
2921 :
2922 28 : IF (.NOT. (calc_rv .OR. calc_rrv .OR. calc_rxrv &
2923 0 : .OR. calc_rvr .OR. calc_rrv_vrr)) RETURN
2924 :
2925 28 : NULLIFY (cell, matrix_s, particle_set, qs_kind_set, rho, sab_all, sab_orb, sap_ppnl)
2926 : CALL get_qs_env(qs_env, &
2927 : cell=cell, &
2928 : dft_control=dft_control, &
2929 : matrix_s=matrix_s, &
2930 : particle_set=particle_set, &
2931 : qs_kind_set=qs_kind_set, &
2932 : rho=rho, &
2933 : sab_orb=sab_orb, &
2934 : sab_all=sab_all, &
2935 28 : sap_ppnl=sap_ppnl)
2936 :
2937 28 : eps_ppnl = dft_control%qs_control%eps_ppnl
2938 :
2939 : ! Allocate storage
2940 28 : NULLIFY (matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr)
2941 28 : IF (calc_rv) THEN
2942 22 : CALL dbcsr_allocate_matrix_set(matrix_rv, 3)
2943 88 : DO ind = 1, 3
2944 66 : CALL dbcsr_init_p(matrix_rv(ind)%matrix)
2945 : CALL dbcsr_create(matrix_rv(ind)%matrix, template=matrix_s(1)%matrix, &
2946 66 : matrix_type=dbcsr_type_antisymmetric)
2947 66 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_rv(ind)%matrix, sab_orb)
2948 88 : CALL dbcsr_set(matrix_rv(ind)%matrix, 0._dp)
2949 : END DO
2950 : END IF
2951 :
2952 28 : IF (calc_rxrv) THEN
2953 4 : CALL dbcsr_allocate_matrix_set(matrix_rxrv, 3)
2954 16 : DO ind = 1, 3
2955 12 : CALL dbcsr_init_p(matrix_rxrv(ind)%matrix)
2956 : CALL dbcsr_create(matrix_rxrv(ind)%matrix, template=matrix_s(1)%matrix, &
2957 12 : matrix_type=dbcsr_type_antisymmetric)
2958 12 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_rxrv(ind)%matrix, sab_orb)
2959 16 : CALL dbcsr_set(matrix_rxrv(ind)%matrix, 0._dp)
2960 : END DO
2961 : END IF
2962 :
2963 28 : IF (calc_rrv) THEN
2964 22 : CALL dbcsr_allocate_matrix_set(matrix_rrv, 6)
2965 154 : DO ind = 1, 6
2966 132 : CALL dbcsr_init_p(matrix_rrv(ind)%matrix)
2967 : CALL dbcsr_create(matrix_rrv(ind)%matrix, template=matrix_s(1)%matrix, &
2968 132 : matrix_type=dbcsr_type_antisymmetric)
2969 132 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_rrv(ind)%matrix, sab_orb)
2970 154 : CALL dbcsr_set(matrix_rrv(ind)%matrix, 0._dp)
2971 : END DO
2972 : END IF
2973 :
2974 28 : IF (calc_rvr) THEN
2975 28 : CALL dbcsr_allocate_matrix_set(matrix_rvr, 6)
2976 196 : DO ind = 1, 6
2977 168 : CALL dbcsr_init_p(matrix_rvr(ind)%matrix)
2978 : CALL dbcsr_create(matrix_rvr(ind)%matrix, template=matrix_s(1)%matrix, &
2979 168 : matrix_type=dbcsr_type_symmetric)
2980 168 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_rvr(ind)%matrix, sab_orb)
2981 196 : CALL dbcsr_set(matrix_rvr(ind)%matrix, 0._dp)
2982 : END DO
2983 : END IF
2984 28 : IF (calc_rrv_vrr) THEN
2985 28 : CALL dbcsr_allocate_matrix_set(matrix_rrv_vrr, 6)
2986 196 : DO ind = 1, 6
2987 168 : CALL dbcsr_init_p(matrix_rrv_vrr(ind)%matrix)
2988 : CALL dbcsr_create(matrix_rrv_vrr(ind)%matrix, template=matrix_s(1)%matrix, &
2989 168 : matrix_type=dbcsr_type_symmetric)
2990 168 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_rrv_vrr(ind)%matrix, sab_orb)
2991 196 : CALL dbcsr_set(matrix_rrv_vrr(ind)%matrix, 0._dp)
2992 : END DO
2993 : END IF
2994 :
2995 : ! calculate evaluation of operators in AO basis set
2996 : CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv=matrix_rv, &
2997 : matrix_rxrv=matrix_rxrv, matrix_rrv=matrix_rrv, matrix_rvr=matrix_rvr, &
2998 28 : matrix_rrv_vrr=matrix_rrv_vrr, ref_point=ref_point)
2999 :
3000 : ! Calculate expectation values
3001 : ! Real part
3002 28 : NULLIFY (tmp_ao)
3003 28 : CALL dbcsr_init_p(tmp_ao)
3004 28 : CALL dbcsr_create(tmp_ao, template=matrix_s(1)%matrix, matrix_type=dbcsr_type_no_symmetry, name="tmp")
3005 28 : CALL cp_dbcsr_alloc_block_from_nbl(tmp_ao, sab_all)
3006 28 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3007 :
3008 28 : IF (calc_rvr .OR. calc_rrv_vrr) THEN
3009 28 : NULLIFY (rho_ao)
3010 28 : CALL qs_rho_get(rho, rho_ao=rho_ao)
3011 :
3012 28 : IF (calc_rvr) THEN
3013 28 : trace = 0._dp
3014 196 : DO ind = 1, SIZE(matrix_rvr)
3015 168 : strace = 0._dp
3016 336 : DO ispin = 1, dft_control%nspins
3017 168 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3018 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, matrix_rvr(ind)%matrix, &
3019 168 : 0.0_dp, tmp_ao)
3020 168 : CALL dbcsr_trace(tmp_ao, trace)
3021 336 : strace = strace + trace
3022 : END DO
3023 196 : nlcom_rvr(ind) = nlcom_rvr(ind) + strace
3024 : END DO
3025 : END IF
3026 :
3027 28 : IF (calc_rrv_vrr) THEN
3028 28 : trace = 0._dp
3029 196 : DO ind = 1, SIZE(matrix_rrv_vrr)
3030 168 : strace = 0._dp
3031 336 : DO ispin = 1, dft_control%nspins
3032 168 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3033 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, matrix_rrv_vrr(ind)%matrix, &
3034 168 : 0.0_dp, tmp_ao)
3035 168 : CALL dbcsr_trace(tmp_ao, trace)
3036 336 : strace = strace + trace
3037 : END DO
3038 196 : nlcom_rrv_vrr(ind) = nlcom_rrv_vrr(ind) + strace
3039 : END DO
3040 : END IF
3041 : END IF
3042 :
3043 : ! imagninary part of the density matrix
3044 28 : NULLIFY (rho_ao)
3045 28 : CALL qs_rho_get(rho, rho_ao_im=rho_ao)
3046 :
3047 28 : IF (calc_rv) THEN
3048 22 : trace = 0._dp
3049 88 : DO ind = 1, SIZE(matrix_rv)
3050 66 : strace = 0._dp
3051 132 : DO ispin = 1, dft_control%nspins
3052 66 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3053 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, matrix_rv(ind)%matrix, &
3054 66 : 0.0_dp, tmp_ao)
3055 66 : CALL dbcsr_trace(tmp_ao, trace)
3056 132 : strace = strace + trace
3057 : END DO
3058 88 : nlcom_rv(ind) = nlcom_rv(ind) + strace
3059 : END DO
3060 : END IF
3061 :
3062 28 : IF (calc_rrv) THEN
3063 22 : trace = 0._dp
3064 154 : DO ind = 1, SIZE(matrix_rrv)
3065 132 : strace = 0._dp
3066 264 : DO ispin = 1, dft_control%nspins
3067 132 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3068 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, matrix_rrv(ind)%matrix, &
3069 132 : 0.0_dp, tmp_ao)
3070 132 : CALL dbcsr_trace(tmp_ao, trace)
3071 264 : strace = strace + trace
3072 : END DO
3073 154 : nlcom_rrv(ind) = nlcom_rrv(ind) + strace
3074 : END DO
3075 : END IF
3076 :
3077 28 : IF (calc_rxrv) THEN
3078 4 : trace = 0._dp
3079 16 : DO ind = 1, SIZE(matrix_rxrv)
3080 12 : strace = 0._dp
3081 24 : DO ispin = 1, dft_control%nspins
3082 12 : CALL dbcsr_set(tmp_ao, 0.0_dp)
3083 : CALL dbcsr_multiply("T", "N", 1.0_dp, rho_ao(ispin)%matrix, matrix_rxrv(ind)%matrix, &
3084 12 : 0.0_dp, tmp_ao)
3085 12 : CALL dbcsr_trace(tmp_ao, trace)
3086 24 : strace = strace + trace
3087 : END DO
3088 16 : nlcom_rxrv(ind) = nlcom_rxrv(ind) + strace
3089 : END DO
3090 : END IF
3091 28 : CALL dbcsr_deallocate_matrix(tmp_ao)
3092 28 : IF (calc_rv) CALL dbcsr_deallocate_matrix_set(matrix_rv)
3093 28 : IF (calc_rxrv) CALL dbcsr_deallocate_matrix_set(matrix_rxrv)
3094 28 : IF (calc_rrv) CALL dbcsr_deallocate_matrix_set(matrix_rrv)
3095 28 : IF (calc_rvr) CALL dbcsr_deallocate_matrix_set(matrix_rvr)
3096 28 : IF (calc_rrv_vrr) CALL dbcsr_deallocate_matrix_set(matrix_rrv_vrr)
3097 :
3098 28 : CALL timestop(handle)
3099 28 : END SUBROUTINE calculate_commutator_nl_terms
3100 :
3101 : ! *****************************************************************************
3102 : !> \brief ...
3103 : !> \param qs_env ...
3104 : !> \param difdip ...
3105 : !> \param deltaR ...
3106 : !> \param order ...
3107 : !> \param rcc ...
3108 : !> \note calculate matrix elements <a|r_beta |db/dR_alpha > + <da/dR_alpha | r_beta | b >
3109 : !> be aware: < a | r_beta| db/dR_alpha > = - < da/dR_alpha | r_beta | b > only valid
3110 : !> if alpha .neq.beta
3111 : !> if alpha=beta: < a | r_beta| db/dR_alpha > = - < da/dR_alpha | r_beta | b > - < a | b >
3112 : !> modified from qs_efield_mo_derivatives
3113 : !> SL July 2015
3114 : ! **************************************************************************************************
3115 504 : SUBROUTINE dipole_deriv_ao(qs_env, difdip, deltaR, order, rcc)
3116 : TYPE(qs_environment_type), POINTER :: qs_env
3117 : TYPE(dbcsr_p_type), DIMENSION(:, :), &
3118 : INTENT(INOUT), POINTER :: difdip
3119 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
3120 : POINTER :: deltaR
3121 : INTEGER, INTENT(IN) :: order
3122 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: rcc
3123 :
3124 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dipole_deriv_ao'
3125 :
3126 : INTEGER :: handle, i, iatom, icol, idir, ikind, inode, irow, iset, j, jatom, jkind, jset, &
3127 : last_jatom, lda, ldab, ldb, M_dim, maxsgf, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, &
3128 : sgfb
3129 504 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
3130 504 : npgfb, nsgfa, nsgfb
3131 504 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
3132 : LOGICAL :: found
3133 : REAL(dp) :: dab
3134 : REAL(dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
3135 504 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
3136 504 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: difmab
3137 504 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
3138 504 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
3139 504 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: mab
3140 504 : REAL(KIND=dp), DIMENSION(:, :, :, :), POINTER :: difmab2
3141 504 : TYPE(block_p_type), ALLOCATABLE, DIMENSION(:, :) :: mint, mint2
3142 : TYPE(cell_type), POINTER :: cell
3143 504 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
3144 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
3145 : TYPE(neighbor_list_iterator_p_type), &
3146 504 : DIMENSION(:), POINTER :: nl_iterator
3147 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3148 504 : POINTER :: sab_all, sab_orb
3149 504 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3150 504 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3151 : TYPE(qs_kind_type), POINTER :: qs_kind
3152 :
3153 504 : CALL timeset(routineN, handle)
3154 :
3155 504 : NULLIFY (cell, particle_set, qs_kind_set, sab_orb, sab_all)
3156 : CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, &
3157 504 : qs_kind_set=qs_kind_set, sab_orb=sab_orb, sab_all=sab_all)
3158 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
3159 504 : maxco=ldab, maxsgf=maxsgf)
3160 :
3161 504 : nkind = SIZE(qs_kind_set)
3162 504 : natom = SIZE(particle_set)
3163 :
3164 504 : M_dim = ncoset(order) - 1
3165 :
3166 504 : IF (PRESENT(rcc)) THEN
3167 504 : rc = rcc
3168 : ELSE
3169 0 : rc = 0._dp
3170 : END IF
3171 :
3172 2520 : ALLOCATE (basis_set_list(nkind))
3173 :
3174 2520 : ALLOCATE (mab(ldab, ldab, M_dim))
3175 3024 : ALLOCATE (difmab2(ldab, ldab, M_dim, 3))
3176 2016 : ALLOCATE (work(ldab, maxsgf))
3177 6552 : ALLOCATE (mint(3, 3))
3178 6552 : ALLOCATE (mint2(3, 3))
3179 :
3180 413280 : mab(1:ldab, 1:ldab, 1:M_dim) = 0.0_dp
3181 1240344 : difmab2(1:ldab, 1:ldab, 1:M_dim, 1:3) = 0.0_dp
3182 34776 : work(1:ldab, 1:maxsgf) = 0.0_dp
3183 :
3184 2016 : DO i = 1, 3
3185 6552 : DO j = 1, 3
3186 4536 : NULLIFY (mint(i, j)%block)
3187 6048 : NULLIFY (mint2(i, j)%block)
3188 : END DO
3189 : END DO
3190 :
3191 : ! Set the basis_set_list(nkind) to point to the corresponding basis sets
3192 1512 : DO ikind = 1, nkind
3193 1008 : qs_kind => qs_kind_set(ikind)
3194 1008 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
3195 1512 : IF (ASSOCIATED(basis_set_a)) THEN
3196 1008 : basis_set_list(ikind)%gto_basis_set => basis_set_a
3197 : ELSE
3198 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
3199 : END IF
3200 : END DO
3201 :
3202 504 : CALL neighbor_list_iterator_create(nl_iterator, sab_all)
3203 20784 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3204 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
3205 20280 : iatom=iatom, jatom=jatom, r=rab)
3206 :
3207 20280 : basis_set_a => basis_set_list(ikind)%gto_basis_set
3208 20280 : basis_set_b => basis_set_list(jkind)%gto_basis_set
3209 20280 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
3210 20280 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
3211 :
3212 : ! basis ikind
3213 20280 : first_sgfa => basis_set_a%first_sgf
3214 20280 : la_max => basis_set_a%lmax
3215 20280 : la_min => basis_set_a%lmin
3216 20280 : npgfa => basis_set_a%npgf
3217 20280 : nseta = basis_set_a%nset
3218 20280 : nsgfa => basis_set_a%nsgf_set
3219 20280 : rpgfa => basis_set_a%pgf_radius
3220 20280 : set_radius_a => basis_set_a%set_radius
3221 20280 : sphi_a => basis_set_a%sphi
3222 20280 : zeta => basis_set_a%zet
3223 : ! basis jkind
3224 20280 : first_sgfb => basis_set_b%first_sgf
3225 20280 : lb_max => basis_set_b%lmax
3226 20280 : lb_min => basis_set_b%lmin
3227 20280 : npgfb => basis_set_b%npgf
3228 20280 : nsetb = basis_set_b%nset
3229 20280 : nsgfb => basis_set_b%nsgf_set
3230 20280 : rpgfb => basis_set_b%pgf_radius
3231 20280 : set_radius_b => basis_set_b%set_radius
3232 20280 : sphi_b => basis_set_b%sphi
3233 20280 : zetb => basis_set_b%zet
3234 :
3235 20280 : IF (inode == 1) last_jatom = 0
3236 :
3237 : ! this guarentees minimum image convention
3238 : ! anything else would not make sense
3239 20280 : IF (jatom == last_jatom) THEN
3240 : CYCLE
3241 : END IF
3242 :
3243 2268 : last_jatom = jatom
3244 :
3245 2268 : irow = iatom
3246 2268 : icol = jatom
3247 :
3248 9072 : DO i = 1, 3
3249 29484 : DO j = 1, 3
3250 20412 : NULLIFY (mint(i, j)%block)
3251 : CALL dbcsr_get_block_p(matrix=difdip(i, j)%matrix, &
3252 : row=irow, col=icol, BLOCK=mint(i, j)%block, &
3253 20412 : found=found)
3254 27216 : CPASSERT(found)
3255 : END DO
3256 : END DO
3257 :
3258 9072 : ra(:) = particle_set(iatom)%r(:)
3259 9072 : rb(:) = particle_set(jatom)%r(:)
3260 2268 : rab(:) = pbc(rb, ra, cell)
3261 9072 : rac(:) = pbc(ra - rc, cell)
3262 9072 : rbc(:) = pbc(rb - rc, cell)
3263 2268 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
3264 :
3265 5040 : DO iset = 1, nseta
3266 2268 : ncoa = npgfa(iset)*ncoset(la_max(iset))
3267 2268 : sgfa = first_sgfa(1, iset)
3268 24816 : DO jset = 1, nsetb
3269 2268 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
3270 2268 : ncob = npgfb(jset)*ncoset(lb_max(jset))
3271 2268 : sgfb = first_sgfb(1, jset)
3272 2268 : ldab = MAX(ncoa, ncob)
3273 2268 : lda = ncoset(la_max(iset))*npgfa(iset)
3274 2268 : ldb = ncoset(lb_max(jset))*npgfb(jset)
3275 13608 : ALLOCATE (difmab(lda, ldb, M_dim, 3))
3276 :
3277 : ! Calculate integral (da|r|b)
3278 : CALL diff_momop2(la_max(iset), npgfa(iset), zeta(:, iset), &
3279 : rpgfa(:, iset), la_min(iset), lb_max(jset), npgfb(jset), &
3280 : zetb(:, jset), rpgfb(:, jset), lb_min(jset), order, rac, rbc, &
3281 2268 : difmab, deltaR=deltaR, iatom=iatom, jatom=jatom)
3282 :
3283 : ! *** Contraction step ***
3284 :
3285 9072 : DO idir = 1, 3 ! derivative of AO function
3286 29484 : DO j = 1, 3 ! position operator r_j
3287 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
3288 : 1.0_dp, difmab(1, 1, j, idir), SIZE(difmab, 1), &
3289 : sphi_b(1, sgfb), SIZE(sphi_b, 1), &
3290 20412 : 0.0_dp, work(1, 1), SIZE(work, 1))
3291 :
3292 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
3293 : 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
3294 : work(1, 1), SIZE(work, 1), &
3295 : 1.0_dp, mint(j, idir)%block(sgfa, sgfb), &
3296 27216 : SIZE(mint(j, idir)%block, 1))
3297 : END DO !j
3298 : END DO !idir
3299 4536 : DEALLOCATE (difmab)
3300 : END DO !jset
3301 : END DO !iset
3302 : END DO!iterator
3303 :
3304 504 : CALL neighbor_list_iterator_release(nl_iterator)
3305 :
3306 2016 : DO i = 1, 3
3307 6552 : DO j = 1, 3
3308 6048 : NULLIFY (mint(i, j)%block)
3309 : END DO
3310 : END DO
3311 :
3312 504 : DEALLOCATE (mab, difmab2, basis_set_list, work, mint, mint2)
3313 :
3314 504 : CALL timestop(handle)
3315 1512 : END SUBROUTINE dipole_deriv_ao
3316 :
3317 : ! **************************************************************************************************
3318 : !> \brief Get list of kpoints from input to compute dipole moment elements
3319 : !> \param qs_env ...
3320 : !> \param xkp ...
3321 : !> \param special_pnts ...
3322 : !> \author Shridhar Shanbhag
3323 : ! **************************************************************************************************
3324 8 : SUBROUTINE get_xkp_for_dipole_calc(qs_env, xkp, special_pnts)
3325 : TYPE(qs_environment_type), POINTER :: qs_env
3326 : TYPE(section_vals_type), POINTER :: kpnts, kpset
3327 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
3328 :
3329 : CHARACTER(LEN=*), PARAMETER :: routineN = 'get_xkp_for_dipole_calc'
3330 :
3331 : CHARACTER(LEN=default_string_length) :: ustr
3332 : TYPE(kpoint_type), POINTER :: kpoint_work
3333 : TYPE(cell_type), POINTER :: cell
3334 : CHARACTER(LEN=default_string_length), &
3335 8 : DIMENSION(:), POINTER :: strptr
3336 : CHARACTER(LEN=default_string_length), &
3337 8 : DIMENSION(:), POINTER :: special_pnts, spname
3338 : CHARACTER(LEN=max_line_length) :: error_message
3339 : INTEGER :: handle, i, ik, ikk, ip, &
3340 : n_ptr, npline, nkp
3341 : LOGICAL :: explicit_kpnts, explicit_kpset
3342 8 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: kspecial, xkp
3343 : REAL(KIND=dp), DIMENSION(3) :: kpptr
3344 8 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3345 :
3346 8 : CALL timeset(routineN, handle)
3347 8 : kpset => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%MOMENTS%KPOINT_SET")
3348 8 : kpnts => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%MOMENTS%KPOINTS")
3349 8 : CALL section_vals_get(kpset, explicit=explicit_kpset)
3350 8 : CALL section_vals_get(kpnts, explicit=explicit_kpnts)
3351 8 : IF (explicit_kpset .AND. explicit_kpnts) &
3352 0 : CPABORT("Both KPOINT_SET and KPOINTS present in MOMENTS section")
3353 :
3354 8 : IF (explicit_kpset) THEN
3355 2 : CALL get_qs_env(qs_env, cell=cell)
3356 2 : CALL get_cell(cell, h=hmat)
3357 2 : CALL section_vals_val_get(kpset, "NPOINTS", i_val=npline)
3358 2 : CALL section_vals_val_get(kpset, "UNITS", c_val=ustr)
3359 2 : CALL uppercase(ustr)
3360 2 : CALL section_vals_val_get(kpset, "SPECIAL_POINT", n_rep_val=n_ptr)
3361 2 : CPASSERT(n_ptr > 0)
3362 6 : ALLOCATE (kspecial(3, n_ptr))
3363 6 : ALLOCATE (spname(n_ptr))
3364 4 : DO ip = 1, n_ptr
3365 2 : CALL section_vals_val_get(kpset, "SPECIAL_POINT", i_rep_val=ip, c_vals=strptr)
3366 2 : IF (SIZE(strptr(:), 1) == 4) THEN
3367 2 : spname(ip) = strptr(1)
3368 8 : DO i = 1, 3
3369 6 : CALL read_float_object(strptr(i + 1), kpptr(i), error_message)
3370 8 : IF (LEN_TRIM(error_message) > 0) CPABORT(TRIM(error_message))
3371 : END DO
3372 0 : ELSE IF (SIZE(strptr(:), 1) == 3) THEN
3373 0 : spname(ip) = "not specified"
3374 0 : DO i = 1, 3
3375 0 : CALL read_float_object(strptr(i), kpptr(i), error_message)
3376 0 : IF (LEN_TRIM(error_message) > 0) CPABORT(TRIM(error_message))
3377 : END DO
3378 : ELSE
3379 0 : CPABORT("Input SPECIAL_POINT invalid")
3380 : END IF
3381 2 : SELECT CASE (ustr)
3382 : CASE ("B_VECTOR")
3383 8 : kspecial(1:3, ip) = kpptr(1:3)
3384 : CASE ("CART_ANGSTROM")
3385 : kspecial(1:3, ip) = (kpptr(1)*hmat(1, 1:3) + &
3386 : kpptr(2)*hmat(2, 1:3) + &
3387 0 : kpptr(3)*hmat(3, 1:3))/twopi*angstrom
3388 : CASE ("CART_BOHR")
3389 : kspecial(1:3, ip) = (kpptr(1)*hmat(1, 1:3) + &
3390 : kpptr(2)*hmat(2, 1:3) + &
3391 0 : kpptr(3)*hmat(3, 1:3))/twopi
3392 : CASE DEFAULT
3393 2 : CPABORT("Unknown unit <"//TRIM(ustr)//"> specified for k-point definition")
3394 : END SELECT
3395 : END DO
3396 2 : nkp = (n_ptr - 1)*npline + 1
3397 2 : CPASSERT(nkp >= 1)
3398 :
3399 : ! Initialize environment and calculate MOs
3400 6 : ALLOCATE (xkp(3, nkp))
3401 6 : ALLOCATE (special_pnts(nkp))
3402 4 : special_pnts(:) = ""
3403 8 : xkp(1:3, 1) = kspecial(1:3, 1)
3404 2 : ikk = 1
3405 2 : special_pnts(ikk) = spname(1)
3406 2 : DO ik = 2, n_ptr
3407 0 : DO ip = 1, npline
3408 0 : ikk = ikk + 1
3409 : xkp(1:3, ikk) = kspecial(1:3, ik - 1) + &
3410 : REAL(ip, KIND=dp)/REAL(npline, KIND=dp)* &
3411 0 : (kspecial(1:3, ik) - kspecial(1:3, ik - 1))
3412 : END DO
3413 2 : special_pnts(ikk) = spname(ik)
3414 : END DO
3415 6 : DEALLOCATE (spname, kspecial)
3416 6 : ELSE IF (explicit_kpnts) THEN
3417 2 : CALL get_qs_env(qs_env, particle_set=particle_set, cell=cell)
3418 2 : CALL get_cell(cell, h=hmat)
3419 2 : NULLIFY (kpoint_work)
3420 2 : CALL kpoint_create(kpoint_work)
3421 2 : CALL read_kpoint_section(kpoint_work, kpnts, hmat)
3422 2 : CALL kpoint_initialize(kpoint_work, particle_set, cell)
3423 2 : nkp = kpoint_work%nkp
3424 6 : ALLOCATE (xkp(3, nkp))
3425 6 : ALLOCATE (special_pnts(nkp))
3426 4 : special_pnts(:) = ""
3427 10 : xkp(1:3, :) = kpoint_work%xkp(1:3, :)
3428 2 : CALL kpoint_release(kpoint_work)
3429 : ELSE
3430 : ! use k-point mesh from DFT calculation
3431 4 : CALL get_qs_env(qs_env, kpoints=kpoint_work)
3432 4 : nkp = kpoint_work%nkp
3433 4 : nkp = kpoint_work%nkp
3434 12 : ALLOCATE (xkp(3, nkp))
3435 12 : ALLOCATE (special_pnts(nkp))
3436 252 : special_pnts(:) = ""
3437 996 : xkp(1:3, :) = kpoint_work%xkp(1:3, :)
3438 : END IF
3439 8 : CALL timestop(handle)
3440 :
3441 8 : END SUBROUTINE get_xkp_for_dipole_calc
3442 : ! **************************************************************************************************
3443 : !> \brief Calculate local moment matrix for a periodic system for all image cells
3444 : !> \param qs_env ...
3445 : !> \param moments_rs_img ...
3446 : !> \param rcc ...
3447 : !> \author Shridhar Shanbhag
3448 : ! **************************************************************************************************
3449 8 : SUBROUTINE build_local_moment_matrix_rs_img(qs_env, moments_rs_img, rcc)
3450 :
3451 : TYPE(qs_environment_type), POINTER :: qs_env
3452 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: moments_rs_img
3453 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: rcc
3454 :
3455 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_local_moment_matrix_rs_img'
3456 :
3457 : INTEGER :: handle, i_dir, iatom, ic, ikind, iset, j, jatom, jkind, jset, &
3458 : ldsa, ldsb, ldwork, ncoa, ncob, nimg, nkind, nseta, nsetb, nsize, sgfa, sgfb
3459 : INTEGER, DIMENSION(3) :: icell
3460 8 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
3461 8 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
3462 : LOGICAL :: found
3463 : REAL(dp), DIMENSION(3) :: ra, rab, rac, rb, rbc, rc
3464 8 : REAL(dp), DIMENSION(:, :), POINTER :: dblock, work
3465 8 : REAL(dp), DIMENSION(:, :, :), POINTER :: dipab
3466 : REAL(KIND=dp) :: dab
3467 : TYPE(cell_type), POINTER :: cell
3468 8 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp
3469 : TYPE(dft_control_type), POINTER :: dft_control
3470 8 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
3471 : TYPE(gto_basis_set_type), POINTER :: basis_set, basis_set_a, basis_set_b
3472 : TYPE(kpoint_type), POINTER :: kpoints_all
3473 : TYPE(mp_para_env_type), POINTER :: para_env
3474 : TYPE(neighbor_list_iterator_p_type), &
3475 8 : DIMENSION(:), POINTER :: nl_iterator
3476 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3477 8 : POINTER :: sab_all
3478 8 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3479 8 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3480 : TYPE(qs_kind_type), POINTER :: qs_kind
3481 :
3482 8 : CALL timeset(routineN, handle)
3483 :
3484 : CALL get_qs_env(qs_env=qs_env, &
3485 : dft_control=dft_control, &
3486 : qs_kind_set=qs_kind_set, &
3487 : matrix_ks_kp=matrix_ks_kp, &
3488 : particle_set=particle_set, &
3489 : cell=cell, &
3490 : para_env=para_env, &
3491 8 : sab_all=sab_all)
3492 :
3493 8 : nimg = dft_control%nimages
3494 8 : NULLIFY (kpoints_all)
3495 8 : CALL kpoint_create(kpoints_all)
3496 8 : CALL kpoint_init_cell_index(kpoints_all, sab_all, para_env, dft_control)!changes nimages
3497 8 : dft_control%nimages = nimg
3498 :
3499 8 : nkind = SIZE(qs_kind_set)
3500 32 : ALLOCATE (basis_set_list(nkind))
3501 16 : DO ikind = 1, nkind
3502 8 : qs_kind => qs_kind_set(ikind)
3503 8 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set)
3504 16 : IF (ASSOCIATED(basis_set)) THEN
3505 8 : basis_set_list(ikind)%gto_basis_set => basis_set
3506 : ELSE
3507 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
3508 : END IF
3509 : END DO
3510 :
3511 8 : rc(:) = 0._dp
3512 8 : IF (PRESENT(rcc)) rc(:) = rcc(:)
3513 :
3514 8 : CALL get_particle_set(particle_set, qs_kind_set, basis=basis_set_list)
3515 8 : CALL get_kpoint_info(kpoints_all, cell_to_index=cell_to_index, index_to_cell=index_to_cell)
3516 8 : nsize = SIZE(index_to_cell, 2)
3517 8 : CPASSERT(SIZE(moments_rs_img, 2) == nsize)
3518 32 : DO i_dir = 1, 3
3519 2576 : DO j = 1, nsize
3520 2544 : ALLOCATE (moments_rs_img(i_dir, j)%matrix)
3521 : CALL dbcsr_create(matrix=moments_rs_img(i_dir, j)%matrix, &
3522 : template=matrix_ks_kp(1, 1)%matrix, &
3523 : matrix_type=dbcsr_type_no_symmetry, &
3524 2544 : name="DIPMAT")
3525 2544 : CALL cp_dbcsr_alloc_block_from_nbl(moments_rs_img(i_dir, j)%matrix, sab_all)
3526 2568 : CALL dbcsr_set(moments_rs_img(i_dir, j)%matrix, 0.0_dp)
3527 : END DO
3528 : END DO
3529 :
3530 8 : CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxco=ldwork)
3531 40 : ALLOCATE (dipab(ldwork, ldwork, 3))
3532 32 : ALLOCATE (work(ldwork, ldwork))
3533 :
3534 8 : CALL neighbor_list_iterator_create(nl_iterator, sab_all)
3535 1802 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3536 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
3537 1794 : iatom=iatom, jatom=jatom, r=rab, cell=icell)
3538 :
3539 1794 : basis_set_a => basis_set_list(ikind)%gto_basis_set
3540 1794 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
3541 1794 : basis_set_b => basis_set_list(jkind)%gto_basis_set
3542 1794 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
3543 : ASSOCIATE ( &
3544 : ! basis ikind
3545 : first_sgfa => basis_set_a%first_sgf, &
3546 : la_max => basis_set_a%lmax, &
3547 : la_min => basis_set_a%lmin, &
3548 : npgfa => basis_set_a%npgf, &
3549 : nsgfa => basis_set_a%nsgf_set, &
3550 : rpgfa => basis_set_a%pgf_radius, &
3551 : set_radius_a => basis_set_a%set_radius, &
3552 : sphi_a => basis_set_a%sphi, &
3553 : zeta => basis_set_a%zet, &
3554 : ! basis jkind, &
3555 : first_sgfb => basis_set_b%first_sgf, &
3556 : lb_max => basis_set_b%lmax, &
3557 : lb_min => basis_set_b%lmin, &
3558 : npgfb => basis_set_b%npgf, &
3559 : nsgfb => basis_set_b%nsgf_set, &
3560 : rpgfb => basis_set_b%pgf_radius, &
3561 : set_radius_b => basis_set_b%set_radius, &
3562 : sphi_b => basis_set_b%sphi, &
3563 : zetb => basis_set_b%zet)
3564 :
3565 1794 : nseta = basis_set_a%nset
3566 1794 : nsetb = basis_set_b%nset
3567 :
3568 1794 : ldsa = SIZE(sphi_a, 1)
3569 1794 : ldsb = SIZE(sphi_b, 1)
3570 :
3571 1794 : NULLIFY (dblock)
3572 :
3573 1794 : ra = pbc(particle_set(iatom)%r(:), cell)
3574 7176 : rb(:) = ra(:) + rab(:)
3575 7176 : rac = ra - rc
3576 7176 : rbc = rb - rc
3577 7176 : dab = norm2(rab)
3578 :
3579 1794 : ic = cell_to_index(icell(1), icell(2), icell(3))
3580 :
3581 5382 : DO iset = 1, nseta
3582 :
3583 1794 : ncoa = npgfa(iset)*ncoset(la_max(iset))
3584 1794 : sgfa = first_sgfa(1, iset)
3585 :
3586 5382 : DO jset = 1, nsetb
3587 :
3588 1794 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
3589 :
3590 1794 : ncob = npgfb(jset)*ncoset(lb_max(jset))
3591 1794 : sgfb = first_sgfb(1, jset)
3592 :
3593 : CALL moment(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
3594 : lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), 1, &
3595 1794 : rac, rbc, dipab)
3596 8970 : DO i_dir = 1, 3
3597 : CALL dbcsr_get_block_p(matrix=moments_rs_img(i_dir, ic)%matrix, &
3598 5382 : row=iatom, col=jatom, BLOCK=dblock, found=found)
3599 5382 : CPASSERT(found)
3600 : CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
3601 : 1.0_dp, dipab(1, 1, i_dir), ldwork, &
3602 5382 : sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
3603 :
3604 : CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
3605 : 1.0_dp, sphi_a(1, sgfa), ldsa, &
3606 12558 : work(1, 1), ldwork, 1.0_dp, dblock(1, 1), SIZE(dblock, 1))
3607 : END DO
3608 : END DO
3609 : END DO
3610 : END ASSOCIATE
3611 : END DO
3612 8 : CALL neighbor_list_iterator_release(nl_iterator)
3613 8 : CALL kpoint_release(kpoints_all)
3614 8 : DEALLOCATE (dipab, work, basis_set_list)
3615 8 : CALL timestop(handle)
3616 :
3617 16 : END SUBROUTINE build_local_moment_matrix_rs_img
3618 :
3619 : ! **************************************************************************************************
3620 : !> \brief Calculate and print dipole moment elements d_nm(k) for k-point calculations
3621 : !> \param qs_env ...
3622 : !> \param nmoments ...
3623 : !> \param reference ...
3624 : !> \param ref_point ...
3625 : !> \param unit_number ...
3626 : !> \author Shridhar Shanbhag
3627 : ! **************************************************************************************************
3628 8 : SUBROUTINE qs_moment_kpoints(qs_env, nmoments, reference, ref_point, unit_number)
3629 : TYPE(qs_environment_type), POINTER :: qs_env
3630 : INTEGER, INTENT(IN) :: nmoments, reference
3631 : REAL(dp), DIMENSION(:), INTENT(IN), POINTER :: ref_point
3632 : INTEGER, INTENT(IN) :: unit_number
3633 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_moment_kpoints'
3634 : COMPLEX(KIND=dp) :: phase, tmp_max
3635 8 : COMPLEX(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: C_k, H_k, S_k, D_k, CDC, C_dH_C, &
3636 8 : C_dS_C, dH_dk_i, dS_dk_i
3637 8 : COMPLEX(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: dip, dipole_to_print
3638 : COMPLEX(KIND=dp), DIMENSION(:, :, :, :), &
3639 8 : ALLOCATABLE :: dipole_to_store
3640 : INTEGER :: handle, i_dir, ikp, nkp, nmo, &
3641 : n_img_scf, n_img_all, nao, &
3642 : num_pe, num_copy, mepos, n, m, mu
3643 8 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell_all
3644 8 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_all
3645 : REAL(KIND=dp), DIMENSION(3) :: rcc
3646 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat
3647 8 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: eigenvals
3648 8 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: bc, xkp
3649 8 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: bc_to_print
3650 8 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: bc_to_store
3651 : REAL(KIND=dp), DIMENSION(:, :, :, :), &
3652 8 : ALLOCATABLE :: D_rs, H_rs, S_rs
3653 : TYPE(cell_type), POINTER :: cell
3654 8 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: moments_rs_img, matrix_ks_kp, &
3655 8 : matrix_s_kp
3656 : TYPE(dft_control_type), POINTER :: dft_control
3657 : TYPE(kpoint_type), POINTER :: kpoints_all, kpoints_scf
3658 8 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
3659 : TYPE(mp_para_env_type), POINTER :: para_env
3660 : CHARACTER(LEN=default_string_length), &
3661 8 : DIMENSION(:), POINTER :: special_pnts
3662 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3663 8 : POINTER :: sab_all
3664 :
3665 8 : CALL timeset(routineN, handle)
3666 :
3667 8 : IF (nmoments > 1) CPABORT("KPOINT quadrupole and higher moments not implemented.")
3668 :
3669 : CALL get_qs_env(qs_env, &
3670 : matrix_ks_kp=matrix_ks_kp, &
3671 : matrix_s_kp=matrix_s_kp, &
3672 : sab_all=sab_all, &
3673 : cell=cell, &
3674 : kpoints=kpoints_scf, &
3675 : para_env=para_env, &
3676 : dft_control=dft_control, &
3677 8 : mos=mos)
3678 :
3679 8 : CPASSERT(SIZE(matrix_ks_kp, 1) == 1)! only for closed shell at present
3680 8 : CALL get_mo_set(mo_set=mos(1), nao=nao)
3681 : ! for now, and for clarity
3682 8 : nmo = nao
3683 :
3684 : ! create kpoint environment kpoints_all which contains all neighbor cells R
3685 : ! without considering any lattice symmetry
3686 8 : n_img_scf = dft_control%nimages
3687 8 : NULLIFY (kpoints_all)
3688 8 : CALL kpoint_create(kpoints_all)
3689 8 : CALL kpoint_init_cell_index(kpoints_all, sab_all, para_env, dft_control)!changes nimages
3690 8 : dft_control%nimages = n_img_scf
3691 :
3692 8 : CALL get_kpoint_info(kpoints_all, cell_to_index=cell_to_index_all, index_to_cell=index_to_cell_all)
3693 8 : n_img_all = SIZE(index_to_cell_all, 2)
3694 :
3695 8 : CALL get_xkp_for_dipole_calc(qs_env, xkp, special_pnts)
3696 8 : nkp = SIZE(xkp, 2)
3697 :
3698 8 : NULLIFY (moments_rs_img)
3699 8 : CALL dbcsr_allocate_matrix_set(moments_rs_img, 3, n_img_all)
3700 8 : CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
3701 : ! D_μ,ν = <φ_μ|r|φ_ν>
3702 8 : CALL build_local_moment_matrix_rs_img(qs_env, moments_rs_img, rcc=rcc)
3703 :
3704 203216 : ALLOCATE (S_rs(1, nao, nao, n_img_all), H_rs(1, nao, nao, n_img_all), source=0.0_dp)
3705 196144 : ALLOCATE (D_rs(3, nao, nao, n_img_all), source=0.0_dp)
3706 :
3707 : ! Convert real-space dbcsr matrices into arrays
3708 8 : CALL replicate_rs_matrices(matrix_s_kp, kpoints_scf, S_rs, cell_to_index_all)
3709 8 : CALL replicate_rs_matrices(matrix_ks_kp, kpoints_scf, H_rs, cell_to_index_all)
3710 8 : CALL replicate_rs_matrices(moments_rs_img, kpoints_all, D_rs, cell_to_index_all)
3711 :
3712 8 : IF (unit_number > 0) WRITE (unit_number, FMT="(/,T2,A)") &
3713 4 : '!-----------------------------------------------------------------------------!'
3714 8 : IF (unit_number > 0) WRITE (unit_number, "(T22,A)") "Periodic Dipole Matrix Elements"
3715 :
3716 8 : mepos = para_env%mepos
3717 8 : num_pe = para_env%num_pe
3718 8 : num_copy = CEILING(REAL(nkp)/num_pe)
3719 8 : CALL get_cell(cell=cell, h=hmat)
3720 1968 : ALLOCATE (dS_dk_i(nao, nao), C_dS_C(nao, nao), dH_dk_i(nao, nao), C_dH_C(nao, nao), source=z_zero)
3721 3216 : ALLOCATE (CDC(nao, nao), dip(3, nao, nao), S_k(nao, nao), H_k(nao, nao), source=z_zero)
3722 11760 : ALLOCATE (C_k(nao, nao), D_k(nao, nao), dipole_to_store(num_copy, 3, nao, nao), source=z_zero)
3723 2344 : ALLOCATE (eigenvals(nao), bc(3, nao), bc_to_store(num_copy, 3, nao), source=0.0_dp)
3724 :
3725 : !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(ikp, S_k, H_k, eigenvals, C_k, &
3726 : !$OMP dS_dk_i, dH_dk_i, D_k, dip, bc, C_dS_C, C_dH_C, CDC, tmp_max, phase) &
3727 : !$OMP SHARED(num_pe, mepos,dipole_to_store, bc_to_store, nmo, nao,&
3728 8 : !$OMP nkp, xkp, S_rs, H_rs, D_rs, index_to_cell_all, hmat, unit_number)
3729 : DO ikp = 1, nkp
3730 : IF (mod(ikp - 1, num_pe) /= mepos) CYCLE
3731 :
3732 : ! S^R -> S(k), H^R -> H(k)
3733 : CALL rs_to_kp(S_rs(1, :, :, :), S_k, index_to_cell_all, xkp(:, ikp))
3734 : CALL rs_to_kp(H_rs(1, :, :, :), H_k, index_to_cell_all, xkp(:, ikp))
3735 :
3736 : ! Diagonalize H(k)C(k) = S(k)C(k)ε(k)
3737 : CALL geeig_right(H_k, S_k, eigenvals, C_k)
3738 :
3739 : ! To have a smooth complex phase of C(k) as function of k, for every n, we force
3740 : ! the largest C_μ,n(k) to be real.
3741 : ! This is important to have a continuous dipole moment d_nm(k) as a function of k
3742 : DO n = 1, nmo
3743 : tmp_max = C_k(1, n)
3744 : DO mu = 1, nao
3745 : IF (ABS(C_k(mu, n)) < ABS(tmp_max)) CYCLE
3746 : tmp_max = C_k(mu, n)
3747 : END DO
3748 : phase = tmp_max/ABS(tmp_max)
3749 : C_k(:, n) = C_k(:, n)/phase
3750 : END DO
3751 :
3752 : DO i_dir = 1, 3 ! d^x, d^y, d^z
3753 :
3754 : ! ∇ S(k) = Σ_R iR S^R e^(ikR), ∇ H(k) = Σ_R iR H^R e^(ikR)
3755 : CALL rs_to_kp(S_rs(1, :, :, :), dS_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
3756 : CALL rs_to_kp(H_rs(1, :, :, :), dH_dk_i, index_to_cell_all, xkp(:, ikp), i_dir, hmat)
3757 :
3758 : ! Σ_R D^R e^(ikR) = D(k), D_μ,ν = <φ_μ|r|φ_ν>
3759 : CALL rs_to_kp(D_rs(i_dir, :, :, :), D_k(:, :), index_to_cell_all, xkp(:, ikp))
3760 :
3761 : ! Basis transform to Kohn-Sham basis: (C^H) ∇ S C, (C^H) ∇ H C, (C^H) D C
3762 : CALL gemm_square(C_k, 'C', dS_dk_i, 'N', C_k, 'N', C_dS_C)
3763 : CALL gemm_square(C_k, 'C', dH_dk_i, 'N', C_k, 'N', C_dH_C)
3764 : CALL gemm_square(C_k, 'C', D_k, 'N', C_k, 'N', CDC)
3765 :
3766 : ! Compute the dipole
3767 : ! d_nm (k) = - i/(ε(n)-ε(m)) [ (C^H)(dH(k)/dk)C ]_nm
3768 : ! + i ε(n)/(ε(n)-ε(m)) [ (C^H)(dS(k)/dk)C ]_nm + [ (C^H)D(k)C ]_nm
3769 : DO n = 1, nmo
3770 : DO m = 1, nmo
3771 : IF (n == m) CYCLE ! diagonal elements would need to be computed from
3772 : ! a numerical k-derivative which is not implemented
3773 : dip(i_dir, n, m) = -gaussi*C_dH_C(n, m)/(eigenvals(n) - eigenvals(m)) &
3774 : + gaussi*eigenvals(n)*C_dS_C(n, m)/(eigenvals(n) - eigenvals(m)) &
3775 : + CDC(n, m)
3776 : END DO
3777 : END DO
3778 : END DO
3779 : ! Compute the Berry curvature from the dipoles
3780 : ! Ω^γ_n = Σ_m 2*Im[d^α_nm (d^β_mn)*], where, α, β, γ belong to {x, y, z}
3781 : bc = 0
3782 : DO i_dir = 1, 3
3783 : DO n = 1, nmo
3784 : DO m = 1, nmo
3785 : IF (n == m) CYCLE
3786 : bc(i_dir, n) = bc(i_dir, n) &
3787 : + 2*AIMAG(dip(1 + MOD(i_dir, 3), n, m)*dip(1 + MOD(i_dir + 1, 3), m, n))
3788 : END DO
3789 : END DO
3790 : END DO
3791 : ! Store the dipoles and berry curvature for each MPI rank
3792 : dipole_to_store(CEILING(REAL(ikp)/num_pe), :, :, :) = dip(:, :, :)
3793 : bc_to_store(CEILING(REAL(ikp)/num_pe), :, :) = bc(:, :)
3794 :
3795 : END DO
3796 : !$OMP END PARALLEL DO
3797 :
3798 1752 : ALLOCATE (dipole_to_print(3, nao, nao), source=z_zero)
3799 248 : ALLOCATE (bc_to_print(3, nao), source=0.0_dp)
3800 260 : DO ikp = 1, nkp
3801 24444 : dipole_to_print = 0.0_dp
3802 4860 : bc_to_print = 0.0_dp
3803 252 : IF (mod(ikp - 1, num_pe) == mepos) THEN
3804 12222 : dipole_to_print(:, :, :) = dipole_to_store(CEILING(REAL(ikp)/num_pe), :, :, :)
3805 2430 : bc_to_print(:, :) = bc_to_store(CEILING(REAL(ikp)/num_pe), :, :)
3806 : END IF
3807 252 : CALL para_env%sum(dipole_to_print)
3808 252 : CALL para_env%sum(bc_to_print)
3809 260 : IF (unit_number > 0) THEN
3810 126 : IF (special_pnts(ikp) /= "") WRITE (unit_number, "(/,2X,A,A)") &
3811 1 : "Special point: ", ADJUSTL(TRIM(special_pnts(ikp)))
3812 : WRITE (unit_number, "(/,1X,A,I3,1X,3(A,1F12.6))") &
3813 126 : "Kpoint:", ikp, ", kx:", xkp(1, ikp), ", ky:", xkp(2, ikp), ", kz:", xkp(3, ikp)
3814 : WRITE (unit_number, "(2X,A)") " kp n m Re(dx_nm) Im(dx_nm) &
3815 126 : & Re(dy_nm) Im(dy_nm) Re(dz_nm) Im(dz_nm)"
3816 702 : DO n = 1, nao
3817 3582 : DO m = 1, nao
3818 2880 : IF (n == m) CYCLE
3819 3456 : WRITE (unit_number, "(1X,I4,2I3,6(G11.3))") ikp, n, m, dipole_to_print(1:3, n, m)
3820 : END DO
3821 : END DO
3822 126 : WRITE (unit_number, "(/,1X,A)") "Berry Curvature"
3823 126 : WRITE (unit_number, "(2X,A)") " kp n YZ ZX XY"
3824 702 : DO n = 1, nao
3825 : WRITE (unit_number, "(2X,2I4,3(1X,G11.3))") &
3826 702 : ikp, n, bc_to_print(1, n), bc_to_print(2, n), bc_to_print(3, n)
3827 : END DO
3828 : END IF
3829 : END DO
3830 8 : DEALLOCATE (dipole_to_print, bc_to_print, eigenvals, bc, dS_dk_i, dH_dk_i, D_k)
3831 8 : DEALLOCATE (C_dS_C, C_dH_C, CDC, dip, S_k, H_k, C_k, S_rs, H_rs, D_rs, xkp, special_pnts)
3832 8 : CALL dbcsr_deallocate_matrix_set(moments_rs_img)
3833 8 : CALL kpoint_release(kpoints_all)
3834 :
3835 8 : CALL timestop(handle)
3836 :
3837 24 : END SUBROUTINE qs_moment_kpoints
3838 :
3839 : END MODULE qs_moments
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