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 energy contribution and the mo_derivative of
10 : !> a static periodic electric field
11 : !> \par History
12 : !> none
13 : !> \author fschiff (06.2010)
14 : ! **************************************************************************************************
15 : MODULE qs_efield_berry
16 : USE ai_moments, ONLY: expikr
17 : USE atomic_kind_types, ONLY: atomic_kind_type,&
18 : get_atomic_kind,&
19 : get_atomic_kind_set
20 : USE basis_set_types, ONLY: gto_basis_set_p_type,&
21 : gto_basis_set_type
22 : USE block_p_types, ONLY: block_p_type
23 : USE cell_types, ONLY: cell_type,&
24 : pbc
25 : USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add_fm,&
26 : cp_cfm_solve
27 : USE cp_cfm_types, ONLY: cp_cfm_create,&
28 : cp_cfm_release,&
29 : cp_cfm_set_all,&
30 : cp_cfm_type
31 : USE cp_control_types, ONLY: dft_control_type
32 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
33 : dbcsr_get_block_p,&
34 : dbcsr_p_type,&
35 : dbcsr_set,&
36 : dbcsr_type
37 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
38 : copy_fm_to_dbcsr,&
39 : cp_dbcsr_plus_fm_fm_t,&
40 : cp_dbcsr_sm_fm_multiply,&
41 : dbcsr_deallocate_matrix_set
42 : USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
43 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
44 : cp_fm_struct_release,&
45 : cp_fm_struct_type
46 : USE cp_fm_types, ONLY: cp_fm_create,&
47 : cp_fm_release,&
48 : cp_fm_set_all,&
49 : cp_fm_type
50 : USE kinds, ONLY: dp
51 : USE mathconstants, ONLY: gaussi,&
52 : pi,&
53 : twopi,&
54 : z_one,&
55 : z_zero
56 : USE message_passing, ONLY: mp_para_env_type
57 : USE orbital_pointers, ONLY: ncoset
58 : USE parallel_gemm_api, ONLY: parallel_gemm
59 : USE particle_types, ONLY: particle_type
60 : USE qs_energy_types, ONLY: qs_energy_type
61 : USE qs_environment_types, ONLY: get_qs_env,&
62 : qs_environment_type,&
63 : set_qs_env
64 : USE qs_force_types, ONLY: qs_force_type
65 : USE qs_kind_types, ONLY: get_qs_kind,&
66 : get_qs_kind_set,&
67 : qs_kind_type
68 : USE qs_mo_types, ONLY: get_mo_set,&
69 : mo_set_type
70 : USE qs_moments, ONLY: build_berry_moment_matrix
71 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
72 : neighbor_list_iterate,&
73 : neighbor_list_iterator_create,&
74 : neighbor_list_iterator_p_type,&
75 : neighbor_list_iterator_release,&
76 : neighbor_list_set_p_type
77 : USE qs_period_efield_types, ONLY: efield_berry_type,&
78 : init_efield_matrices,&
79 : set_efield_matrices
80 : USE virial_methods, ONLY: virial_pair_force
81 : USE virial_types, ONLY: virial_type
82 : #include "./base/base_uses.f90"
83 :
84 : IMPLICIT NONE
85 :
86 : PRIVATE
87 :
88 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_efield_berry'
89 :
90 : ! *** Public subroutines ***
91 :
92 : PUBLIC :: qs_efield_berry_phase
93 :
94 : ! **************************************************************************************************
95 :
96 : CONTAINS
97 :
98 : ! **************************************************************************************************
99 :
100 : ! **************************************************************************************************
101 : !> \brief ...
102 : !> \param qs_env ...
103 : !> \param just_energy ...
104 : !> \param calculate_forces ...
105 : ! **************************************************************************************************
106 136161 : SUBROUTINE qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
107 :
108 : TYPE(qs_environment_type), POINTER :: qs_env
109 : LOGICAL, INTENT(IN) :: just_energy, calculate_forces
110 :
111 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_efield_berry_phase'
112 :
113 : INTEGER :: handle
114 : LOGICAL :: s_mstruct_changed
115 : TYPE(dft_control_type), POINTER :: dft_control
116 :
117 136161 : CALL timeset(routineN, handle)
118 :
119 136161 : NULLIFY (dft_control)
120 : CALL get_qs_env(qs_env, s_mstruct_changed=s_mstruct_changed, &
121 136161 : dft_control=dft_control)
122 :
123 136161 : IF (dft_control%apply_period_efield) THEN
124 : ! check if the periodic efield should be applied in the current step
125 3818 : IF (dft_control%period_efield%start_frame <= qs_env%sim_step .AND. &
126 : (dft_control%period_efield%end_frame == -1 .OR. dft_control%period_efield%end_frame >= qs_env%sim_step)) THEN
127 :
128 3386 : IF (s_mstruct_changed) CALL qs_efield_integrals(qs_env)
129 3386 : IF (dft_control%period_efield%displacement_field) THEN
130 898 : CALL qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
131 : ELSE
132 2488 : CALL qs_efield_derivatives(qs_env, just_energy, calculate_forces)
133 : END IF
134 : END IF
135 : END IF
136 :
137 136161 : CALL timestop(handle)
138 :
139 136161 : END SUBROUTINE qs_efield_berry_phase
140 :
141 : ! **************************************************************************************************
142 : !> \brief ...
143 : !> \param qs_env ...
144 : ! **************************************************************************************************
145 264 : SUBROUTINE qs_efield_integrals(qs_env)
146 :
147 : TYPE(qs_environment_type), POINTER :: qs_env
148 :
149 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_efield_integrals'
150 :
151 : INTEGER :: handle, i
152 : REAL(dp), DIMENSION(3) :: kvec
153 : TYPE(cell_type), POINTER :: cell
154 264 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: cosmat, matrix_s, sinmat
155 : TYPE(dft_control_type), POINTER :: dft_control
156 : TYPE(efield_berry_type), POINTER :: efield
157 :
158 264 : CALL timeset(routineN, handle)
159 264 : CPASSERT(ASSOCIATED(qs_env))
160 :
161 264 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
162 264 : NULLIFY (matrix_s)
163 264 : CALL get_qs_env(qs_env=qs_env, efield=efield, cell=cell, matrix_s=matrix_s)
164 264 : CALL init_efield_matrices(efield)
165 1848 : ALLOCATE (cosmat(3), sinmat(3))
166 1056 : DO i = 1, 3
167 792 : ALLOCATE (cosmat(i)%matrix, sinmat(i)%matrix)
168 :
169 792 : CALL dbcsr_copy(cosmat(i)%matrix, matrix_s(1)%matrix, 'COS MAT')
170 792 : CALL dbcsr_copy(sinmat(i)%matrix, matrix_s(1)%matrix, 'SIN MAT')
171 :
172 3168 : kvec(:) = twopi*cell%h_inv(i, :)
173 1056 : CALL build_berry_moment_matrix(qs_env, cosmat(i)%matrix, sinmat(i)%matrix, kvec)
174 : END DO
175 264 : CALL set_efield_matrices(efield=efield, cosmat=cosmat, sinmat=sinmat)
176 264 : CALL set_qs_env(qs_env=qs_env, efield=efield)
177 264 : CALL timestop(handle)
178 :
179 264 : END SUBROUTINE qs_efield_integrals
180 :
181 : ! **************************************************************************************************
182 : !> \brief ...
183 : !> \param qs_env ...
184 : !> \param just_energy ...
185 : !> \param calculate_forces ...
186 : ! **************************************************************************************************
187 2488 : SUBROUTINE qs_efield_derivatives(qs_env, just_energy, calculate_forces)
188 : TYPE(qs_environment_type), POINTER :: qs_env
189 : LOGICAL, INTENT(IN) :: just_energy, calculate_forces
190 :
191 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_efield_derivatives'
192 :
193 : COMPLEX(dp) :: zdet, zdeta, zi(3)
194 9952 : COMPLEX(dp), ALLOCATABLE :: dexpab(:, :, :, :), expab(:, :)
195 : INTEGER :: atom_a, atom_b, handle, i, ia, iatom, icenter, icol, idir, ikind, irow, iset, &
196 : ispin, j, jatom, jkind, jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, &
197 : nkind, nmo, nseta, nsetb, sgfa, sgfb
198 2488 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
199 2488 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
200 2488 : npgfb, nsgfa, nsgfb
201 2488 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
202 : LOGICAL :: found, uniform, use_virial
203 : REAL(dp) :: charge, ci(3), cqi(3), dab, dd, &
204 : ener_field, f0, fab, fieldpol(3), &
205 : focc, fpolvec(3), hmat(3, 3), occ, &
206 : qi(3), strength, ti(3)
207 : REAL(dp), DIMENSION(3) :: forcea, forceb, kvec, ra, rab, rb, ria
208 2488 : REAL(dp), DIMENSION(:, :), POINTER :: iblock, rblock, work
209 2488 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
210 2488 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
211 2488 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
212 42296 : TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
213 : TYPE(cell_type), POINTER :: cell
214 2488 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
215 : TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
216 2488 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp, mo_derivs_tmp
217 2488 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, op_fm_set, opvec
218 : TYPE(cp_fm_type), POINTER :: mo_coeff
219 2488 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
220 2488 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
221 : TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
222 : TYPE(dft_control_type), POINTER :: dft_control
223 : TYPE(efield_berry_type), POINTER :: efield
224 2488 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
225 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
226 2488 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
227 : TYPE(mp_para_env_type), POINTER :: para_env
228 : TYPE(neighbor_list_iterator_p_type), &
229 2488 : DIMENSION(:), POINTER :: nl_iterator
230 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
231 2488 : POINTER :: sab_orb
232 2488 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
233 : TYPE(qs_energy_type), POINTER :: energy
234 2488 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
235 2488 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
236 : TYPE(qs_kind_type), POINTER :: qs_kind
237 : TYPE(virial_type), POINTER :: virial
238 :
239 2488 : CALL timeset(routineN, handle)
240 :
241 2488 : NULLIFY (dft_control, cell, particle_set)
242 : CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
243 2488 : particle_set=particle_set, virial=virial)
244 2488 : NULLIFY (qs_kind_set, efield, para_env, sab_orb)
245 : CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
246 2488 : efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
247 :
248 : ! calculate stress only if forces requested also
249 2488 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
250 0 : use_virial = use_virial .AND. calculate_forces
251 : ! disable stress calculation
252 : IF (use_virial) THEN
253 0 : CPABORT("Stress tensor for periodic E-field not implemented")
254 : END IF
255 :
256 : ! if an intensities list is given, select the value for the current step
257 2488 : strength = dft_control%period_efield%strength
258 2488 : IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
259 : strength = dft_control%period_efield%strength_list(MOD(qs_env%sim_step &
260 1152 : - dft_control%period_efield%start_frame, SIZE(dft_control%period_efield%strength_list)) + 1)
261 : END IF
262 :
263 9952 : fieldpol = dft_control%period_efield%polarisation
264 17416 : fieldpol = fieldpol/NORM2(fieldpol)
265 9952 : fieldpol = -fieldpol*strength
266 32344 : hmat = cell%hmat(:, :)/twopi
267 9952 : DO idir = 1, 3
268 9952 : fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
269 : END DO
270 :
271 : ! nuclear contribution
272 2488 : natom = SIZE(particle_set)
273 2488 : IF (calculate_forces) THEN
274 148 : CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
275 148 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
276 : END IF
277 9952 : zi(:) = CMPLX(1._dp, 0._dp, dp)
278 9344 : DO ia = 1, natom
279 6856 : CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
280 6856 : CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
281 27424 : ria = particle_set(ia)%r
282 27424 : ria = pbc(ria, cell)
283 27424 : DO idir = 1, 3
284 82272 : kvec(:) = twopi*cell%h_inv(idir, :)
285 82272 : dd = SUM(kvec(:)*ria(:))
286 20568 : zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)**charge
287 27424 : zi(idir) = zi(idir)*zdeta
288 : END DO
289 6856 : IF (calculate_forces) THEN
290 470 : IF (para_env%mepos == 0) THEN
291 235 : iatom = atom_of_kind(ia)
292 940 : forcea(:) = fieldpol(:)*charge
293 940 : force(ikind)%efield(:, iatom) = force(ikind)%efield(:, iatom) + forcea(:)
294 : END IF
295 : END IF
296 16200 : IF (use_virial) THEN
297 0 : IF (para_env%mepos == 0) THEN
298 0 : CALL virial_pair_force(virial%pv_virial, 1.0_dp, forcea, ria)
299 : END IF
300 : END IF
301 : END DO
302 9952 : qi = AIMAG(LOG(zi))
303 :
304 : ! check uniform occupation
305 2488 : NULLIFY (mos)
306 2488 : CALL get_qs_env(qs_env=qs_env, mos=mos)
307 5078 : DO ispin = 1, dft_control%nspins
308 2590 : CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
309 5078 : IF (.NOT. uniform) THEN
310 0 : CPABORT("Berry phase moments for non uniform MOs' occupation numbers not implemented")
311 : END IF
312 : END DO
313 :
314 2488 : NULLIFY (mo_derivs)
315 2488 : CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
316 : ! initialize all work matrices needed
317 15234 : ALLOCATE (op_fm_set(2, dft_control%nspins))
318 15234 : ALLOCATE (opvec(2, dft_control%nspins))
319 10054 : ALLOCATE (eigrmat(dft_control%nspins))
320 10054 : ALLOCATE (inv_mat(dft_control%nspins))
321 15234 : ALLOCATE (inv_work(2, dft_control%nspins))
322 10054 : ALLOCATE (mo_derivs_tmp(SIZE(mo_derivs)))
323 7566 : ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
324 :
325 : ! Allocate temp matrices for the wavefunction derivatives
326 5078 : DO ispin = 1, dft_control%nspins
327 2590 : NULLIFY (tmp_fm_struct, mo_coeff)
328 2590 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
329 : CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
330 2590 : ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
331 2590 : CALL cp_fm_create(mo_derivs_tmp(ispin), mo_coeff%matrix_struct)
332 2590 : CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
333 2590 : CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_derivs_tmp(ispin))
334 7770 : DO i = 1, SIZE(op_fm_set, 1)
335 5180 : CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
336 5180 : CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
337 7770 : CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
338 : END DO
339 2590 : CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
340 2590 : CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
341 7668 : CALL cp_fm_struct_release(tmp_fm_struct)
342 : END DO
343 : ! temp matrices for force calculation
344 2488 : IF (calculate_forces) THEN
345 148 : NULLIFY (matrix_s)
346 148 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
347 912 : ALLOCATE (tempmat(2, dft_control%nspins))
348 304 : DO ispin = 1, dft_control%nspins
349 156 : ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
350 156 : CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
351 156 : CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
352 156 : CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
353 304 : CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
354 : END DO
355 : ! integration
356 148 : CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
357 1036 : ALLOCATE (expab(ldab, ldab), work(ldab, ldab))
358 888 : ALLOCATE (dexpab(ldab, ldab, 3, 2))
359 148 : lsab = MAX(ldab, lsab)
360 740 : DO i = 1, 3
361 2664 : ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
362 2368 : ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
363 : END DO
364 : END IF
365 :
366 : !Start the MO derivative calculation
367 : !loop over all cell vectors
368 9952 : DO idir = 1, 3
369 7464 : ci(idir) = 0.0_dp
370 : zi(idir) = z_zero
371 9952 : IF (ABS(fpolvec(idir)) > 1.0E-12_dp) THEN
372 3578 : cosmat => efield%cosmat(idir)%matrix
373 3578 : sinmat => efield%sinmat(idir)%matrix
374 : !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
375 : !first step S_berry * C and C^T S_berry C
376 7258 : DO ispin = 1, dft_control%nspins ! spin
377 3680 : IF (mos(ispin)%use_mo_coeff_b) THEN
378 3680 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
379 3680 : CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
380 : ELSE
381 0 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
382 0 : mo_coeff_tmp(ispin) = mo_coeff
383 : END IF
384 3680 : CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
385 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
386 3680 : op_fm_set(1, ispin))
387 3680 : CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
388 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
389 7258 : op_fm_set(2, ispin))
390 : END DO
391 : !second step invert C^T S_berry C
392 3578 : zdet = z_one
393 7258 : DO ispin = 1, dft_control%nspins
394 3680 : CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
395 3680 : CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
396 3680 : CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
397 3680 : CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
398 7258 : zdet = zdet*zdeta
399 : END DO
400 3578 : zi(idir) = zdet**occ
401 3578 : ci(idir) = AIMAG(LOG(zdet**occ))
402 :
403 3578 : IF (.NOT. just_energy) THEN
404 : !compute the orbital derivative
405 3086 : focc = fpolvec(idir)
406 6232 : DO ispin = 1, dft_control%nspins
407 41570 : inv_work(1, ispin)%local_data(:, :) = REAL(inv_mat(ispin)%local_data(:, :), dp)
408 41570 : inv_work(2, ispin)%local_data(:, :) = AIMAG(inv_mat(ispin)%local_data(:, :))
409 3146 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
410 : CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
411 3146 : 1.0_dp, mo_derivs_tmp(ispin))
412 : CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
413 9378 : 1.0_dp, mo_derivs_tmp(ispin))
414 : END DO
415 : END IF
416 :
417 : !compute nuclear forces
418 3578 : IF (calculate_forces) THEN
419 150 : nkind = SIZE(qs_kind_set)
420 150 : natom = SIZE(particle_set)
421 600 : kvec(:) = twopi*cell%h_inv(idir, :)
422 :
423 : ! calculate: C [C^T S_berry C]^(-1) C^T
424 : ! Store this matrix in DBCSR form (only S overlap blocks)
425 308 : DO ispin = 1, dft_control%nspins
426 158 : CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
427 158 : CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
428 158 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
429 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
430 158 : opvec(1, ispin))
431 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
432 158 : opvec(2, ispin))
433 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
434 158 : matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
435 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
436 466 : matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
437 : END DO
438 :
439 : ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
440 750 : ALLOCATE (basis_set_list(nkind))
441 450 : DO ikind = 1, nkind
442 300 : qs_kind => qs_kind_set(ikind)
443 300 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
444 450 : IF (ASSOCIATED(basis_set_a)) THEN
445 300 : basis_set_list(ikind)%gto_basis_set => basis_set_a
446 : ELSE
447 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
448 : END IF
449 : END DO
450 : !
451 150 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
452 6694 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
453 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
454 6544 : iatom=iatom, jatom=jatom, r=rab)
455 6544 : basis_set_a => basis_set_list(ikind)%gto_basis_set
456 6544 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
457 6544 : basis_set_b => basis_set_list(jkind)%gto_basis_set
458 6544 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
459 : ! basis ikind
460 6544 : first_sgfa => basis_set_a%first_sgf
461 6544 : la_max => basis_set_a%lmax
462 6544 : la_min => basis_set_a%lmin
463 6544 : npgfa => basis_set_a%npgf
464 6544 : nseta = basis_set_a%nset
465 6544 : nsgfa => basis_set_a%nsgf_set
466 6544 : rpgfa => basis_set_a%pgf_radius
467 6544 : set_radius_a => basis_set_a%set_radius
468 6544 : sphi_a => basis_set_a%sphi
469 6544 : zeta => basis_set_a%zet
470 : ! basis jkind
471 6544 : first_sgfb => basis_set_b%first_sgf
472 6544 : lb_max => basis_set_b%lmax
473 6544 : lb_min => basis_set_b%lmin
474 6544 : npgfb => basis_set_b%npgf
475 6544 : nsetb = basis_set_b%nset
476 6544 : nsgfb => basis_set_b%nsgf_set
477 6544 : rpgfb => basis_set_b%pgf_radius
478 6544 : set_radius_b => basis_set_b%set_radius
479 6544 : sphi_b => basis_set_b%sphi
480 6544 : zetb => basis_set_b%zet
481 :
482 6544 : atom_a = atom_of_kind(iatom)
483 6544 : atom_b = atom_of_kind(jatom)
484 :
485 6544 : ldsa = SIZE(sphi_a, 1)
486 6544 : ldsb = SIZE(sphi_b, 1)
487 6544 : ra(:) = pbc(particle_set(iatom)%r(:), cell)
488 26176 : rb(:) = ra + rab
489 6544 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
490 :
491 6544 : IF (iatom <= jatom) THEN
492 4452 : irow = iatom
493 4452 : icol = jatom
494 : ELSE
495 2092 : irow = jatom
496 2092 : icol = iatom
497 : END IF
498 :
499 6544 : IF (iatom == jatom) THEN
500 : fab = 1.0_dp*occ
501 : ELSE
502 3076 : fab = 2.0_dp*occ
503 : END IF
504 :
505 26176 : DO i = 1, 3
506 5359536 : dcost(i, 1)%block = 0.0_dp
507 5359536 : dsint(i, 1)%block = 0.0_dp
508 5359536 : dcost(i, 2)%block = 0.0_dp
509 5366080 : dsint(i, 2)%block = 0.0_dp
510 : END DO
511 :
512 18546 : DO iset = 1, nseta
513 12002 : ncoa = npgfa(iset)*ncoset(la_max(iset))
514 12002 : sgfa = first_sgfa(1, iset)
515 41464 : DO jset = 1, nsetb
516 22918 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
517 11192 : ncob = npgfb(jset)*ncoset(lb_max(jset))
518 11192 : sgfb = first_sgfb(1, jset)
519 : ! Calculate both basis-center derivatives from one primitive recurrence.
520 : CALL expikr(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
521 : lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
522 11192 : ra, rb, kvec, expab, dexpab(:, :, :, 1), dexpab(:, :, :, 2))
523 45578 : DO icenter = 1, 2
524 112454 : DO i = 1, 3
525 : CALL contract_all(dcost(i, icenter)%block, dsint(i, icenter)%block, &
526 : ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
527 : ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
528 : REAL(dexpab(1:ncoa, 1:ncob, i, icenter), KIND=dp), &
529 9943144 : AIMAG(dexpab(1:ncoa, 1:ncob, i, icenter)), ncoa, work, ldab)
530 : END DO
531 : END DO
532 : END DO
533 : END DO
534 6544 : forcea = 0.0_dp
535 6544 : forceb = 0.0_dp
536 13489 : DO ispin = 1, dft_control%nspins
537 6945 : NULLIFY (rblock, iblock)
538 : CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
539 6945 : row=irow, col=icol, BLOCK=rblock, found=found)
540 6945 : CPASSERT(found)
541 : CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
542 6945 : row=irow, col=icol, BLOCK=iblock, found=found)
543 6945 : CPASSERT(found)
544 6945 : n1 = SIZE(rblock, 1)
545 6945 : n2 = SIZE(rblock, 2)
546 6945 : CPASSERT(SIZE(iblock, 1) == n1)
547 6945 : CPASSERT(SIZE(iblock, 2) == n2)
548 6945 : CPASSERT(lsab >= n1)
549 6945 : CPASSERT(lsab >= n2)
550 27379 : IF (iatom <= jatom) THEN
551 18948 : DO i = 1, 3
552 : forcea(i) = forcea(i) + SUM(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
553 1956675 : - SUM(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
554 : forceb(i) = forceb(i) + SUM(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
555 1961412 : - SUM(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
556 : END DO
557 : ELSE
558 8832 : DO i = 1, 3
559 : forcea(i) = forcea(i) + SUM(TRANSPOSE(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
560 605304 : - SUM(TRANSPOSE(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
561 : forceb(i) = forceb(i) + SUM(TRANSPOSE(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
562 607512 : - SUM(TRANSPOSE(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
563 : END DO
564 : END IF
565 : END DO
566 26176 : force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fab*fpolvec(idir)*forcea(1:3)
567 26176 : force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fab*fpolvec(idir)*forceb(1:3)
568 6694 : IF (use_virial) THEN
569 0 : f0 = -fab*fpolvec(idir)
570 0 : CALL virial_pair_force(virial%pv_virial, f0, forcea, ra)
571 0 : CALL virial_pair_force(virial%pv_virial, f0, forceb, rb)
572 : END IF
573 :
574 : END DO
575 150 : CALL neighbor_list_iterator_release(nl_iterator)
576 150 : DEALLOCATE (basis_set_list)
577 :
578 : END IF
579 : END IF
580 : END DO
581 :
582 : ! Energy
583 9952 : ener_field = 0.0_dp
584 : ti = 0.0_dp
585 9952 : DO idir = 1, 3
586 : ! make sure the total normalized polarization is within [-1:1]
587 7464 : cqi(idir) = qi(idir) + ci(idir)
588 7464 : IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
589 7464 : IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
590 : ! now check for log branch
591 7464 : IF (ABS(efield%polarisation(idir) - cqi(idir)) > pi) THEN
592 0 : ti(idir) = (efield%polarisation(idir) - cqi(idir))/pi
593 0 : DO i = 1, 10
594 0 : cqi(idir) = cqi(idir) + SIGN(1.0_dp, ti(idir))*twopi
595 0 : IF (ABS(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
596 : END DO
597 : END IF
598 9952 : ener_field = ener_field + fpolvec(idir)*cqi(idir)
599 : END DO
600 :
601 : ! update the references
602 2488 : IF (calculate_forces) THEN
603 : ! check for smoothness of energy surface
604 592 : IF (ABS(efield%field_energy - ener_field) > pi*ABS(SUM(fpolvec))) THEN
605 16 : CPWARN("Large change of e-field energy detected. Correct for non-smooth energy surface")
606 : END IF
607 148 : efield%field_energy = ener_field
608 592 : efield%polarisation(:) = cqi(:)
609 : END IF
610 2488 : energy%efield = ener_field
611 :
612 2488 : IF (.NOT. just_energy) THEN
613 : ! Add the result to mo_derivativs
614 3892 : DO ispin = 1, dft_control%nspins
615 3892 : CALL copy_fm_to_dbcsr(mo_derivs_tmp(ispin), mo_derivs(ispin)%matrix)
616 : END DO
617 1916 : IF (use_virial) THEN
618 0 : ti = 0.0_dp
619 0 : DO i = 1, 3
620 0 : DO j = 1, 3
621 0 : ti(j) = ti(j) + hmat(j, i)*cqi(i)
622 : END DO
623 : END DO
624 0 : DO i = 1, 3
625 0 : DO j = 1, 3
626 0 : virial%pv_virial(i, j) = virial%pv_virial(i, j) - fieldpol(i)*ti(j)
627 : END DO
628 : END DO
629 : END IF
630 : END IF
631 :
632 5078 : DO ispin = 1, dft_control%nspins
633 2590 : CALL cp_cfm_release(eigrmat(ispin))
634 2590 : CALL cp_cfm_release(inv_mat(ispin))
635 2590 : CALL cp_fm_release(mo_derivs_tmp(ispin))
636 2590 : IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
637 10258 : DO i = 1, SIZE(op_fm_set, 1)
638 5180 : CALL cp_fm_release(opvec(i, ispin))
639 5180 : CALL cp_fm_release(op_fm_set(i, ispin))
640 7770 : CALL cp_fm_release(inv_work(i, ispin))
641 : END DO
642 : END DO
643 2488 : DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
644 2488 : DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
645 :
646 2488 : IF (calculate_forces) THEN
647 444 : DO ikind = 1, SIZE(atomic_kind_set)
648 4204 : CALL para_env%sum(force(ikind)%efield)
649 : END DO
650 148 : DEALLOCATE (expab, work, dexpab)
651 592 : DO i = 1, 3
652 444 : DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
653 592 : DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
654 : END DO
655 148 : CALL dbcsr_deallocate_matrix_set(tempmat)
656 : END IF
657 2488 : CALL timestop(handle)
658 :
659 7464 : END SUBROUTINE qs_efield_derivatives
660 :
661 : ! **************************************************************************************************
662 : !> \brief ...
663 : !> \param qs_env ...
664 : !> \param just_energy ...
665 : !> \param calculate_forces ...
666 : ! **************************************************************************************************
667 898 : SUBROUTINE qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
668 : TYPE(qs_environment_type), POINTER :: qs_env
669 : LOGICAL, INTENT(IN) :: just_energy, calculate_forces
670 :
671 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_dispfield_derivatives'
672 :
673 : COMPLEX(dp) :: zdet, zdeta, zi(3)
674 3592 : COMPLEX(dp), ALLOCATABLE :: dexpab(:, :, :, :), expab(:, :)
675 : INTEGER :: handle, i, ia, iatom, icenter, icol, idir, ikind, iodeb, irow, iset, ispin, &
676 : jatom, jkind, jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, nkind, nmo, &
677 : nseta, nsetb, sgfa, sgfb
678 898 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
679 898 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
680 898 : npgfb, nsgfa, nsgfb
681 898 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
682 : LOGICAL :: found, uniform, use_virial
683 : REAL(dp) :: charge, ci(3), cqi(3), dab, dd, di(3), ener_field, fab, fieldpol(3), focc, &
684 : hmat(3, 3), occ, omega, qi(3), rlog(3), strength, zlog(3)
685 : REAL(dp), DIMENSION(3) :: dfilter, forcea, forceb, kvec, ra, rab, &
686 : rb, ria
687 898 : REAL(dp), DIMENSION(:, :), POINTER :: iblock, rblock, work
688 898 : REAL(dp), DIMENSION(:, :, :), POINTER :: force_tmp
689 898 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
690 898 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
691 898 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
692 15266 : TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
693 : TYPE(cell_type), POINTER :: cell
694 898 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
695 : TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
696 898 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp
697 898 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, mo_derivs_tmp, op_fm_set, opvec
698 : TYPE(cp_fm_type), POINTER :: mo_coeff
699 898 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
700 898 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
701 : TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
702 : TYPE(dft_control_type), POINTER :: dft_control
703 : TYPE(efield_berry_type), POINTER :: efield
704 898 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
705 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
706 898 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
707 : TYPE(mp_para_env_type), POINTER :: para_env
708 : TYPE(neighbor_list_iterator_p_type), &
709 898 : DIMENSION(:), POINTER :: nl_iterator
710 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
711 898 : POINTER :: sab_orb
712 898 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
713 : TYPE(qs_energy_type), POINTER :: energy
714 898 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
715 898 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
716 : TYPE(qs_kind_type), POINTER :: qs_kind
717 : TYPE(virial_type), POINTER :: virial
718 :
719 898 : CALL timeset(routineN, handle)
720 :
721 898 : NULLIFY (dft_control, cell, particle_set)
722 : CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
723 898 : particle_set=particle_set, virial=virial)
724 898 : NULLIFY (qs_kind_set, efield, para_env, sab_orb)
725 : CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
726 898 : efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
727 :
728 : ! calculate stress only if forces requested also
729 898 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
730 0 : use_virial = use_virial .AND. calculate_forces
731 : ! disable stress calculation
732 : IF (use_virial) THEN
733 0 : CPABORT("Stress tensor for periodic D-field not implemented")
734 : END IF
735 :
736 3592 : dfilter(1:3) = dft_control%period_efield%d_filter(1:3)
737 :
738 : ! if an intensities list is given, select the value for the current step
739 898 : strength = dft_control%period_efield%strength
740 898 : IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
741 : strength = dft_control%period_efield%strength_list(MOD(qs_env%sim_step &
742 0 : - dft_control%period_efield%start_frame, SIZE(dft_control%period_efield%strength_list)) + 1)
743 : END IF
744 :
745 3592 : fieldpol = dft_control%period_efield%polarisation
746 6286 : fieldpol = fieldpol/NORM2(fieldpol)
747 3592 : fieldpol = fieldpol*strength
748 :
749 898 : omega = cell%deth
750 11674 : hmat = cell%hmat(:, :)/(twopi*omega)
751 :
752 : ! nuclear contribution to polarization
753 898 : natom = SIZE(particle_set)
754 898 : IF (calculate_forces) THEN
755 10 : CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
756 10 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
757 40 : ALLOCATE (force_tmp(natom, 3, 3))
758 310 : force_tmp = 0.0_dp
759 : END IF
760 3592 : zi(:) = CMPLX(1._dp, 0._dp, dp)
761 2694 : DO ia = 1, natom
762 1796 : CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
763 1796 : CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
764 7184 : ria = particle_set(ia)%r
765 7184 : ria = pbc(ria, cell)
766 7184 : DO idir = 1, 3
767 21552 : kvec(:) = twopi*cell%h_inv(idir, :)
768 21552 : dd = SUM(kvec(:)*ria(:))
769 5388 : zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)**charge
770 7184 : zi(idir) = zi(idir)*zdeta
771 : END DO
772 4490 : IF (calculate_forces) THEN
773 20 : IF (para_env%mepos == 0) THEN
774 40 : DO i = 1, 3
775 40 : force_tmp(ia, i, i) = force_tmp(ia, i, i) + charge/omega
776 : END DO
777 : END IF
778 : END IF
779 : END DO
780 3592 : rlog = AIMAG(LOG(zi))
781 :
782 : ! check uniform occupation
783 898 : NULLIFY (mos)
784 898 : CALL get_qs_env(qs_env=qs_env, mos=mos)
785 1796 : DO ispin = 1, dft_control%nspins
786 898 : CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
787 1796 : IF (.NOT. uniform) THEN
788 0 : CPABORT("Berry phase moments for non uniform MO occupation numbers not implemented")
789 : END IF
790 : END DO
791 :
792 : ! initialize all work matrices needed
793 898 : NULLIFY (mo_derivs)
794 898 : CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
795 5388 : ALLOCATE (op_fm_set(2, dft_control%nspins))
796 5388 : ALLOCATE (opvec(2, dft_control%nspins))
797 3592 : ALLOCATE (eigrmat(dft_control%nspins))
798 3592 : ALLOCATE (inv_mat(dft_control%nspins))
799 5388 : ALLOCATE (inv_work(2, dft_control%nspins))
800 6286 : ALLOCATE (mo_derivs_tmp(3, SIZE(mo_derivs)))
801 3592 : ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
802 :
803 : ! Allocate temp matrices for the wavefunction derivatives
804 1796 : DO ispin = 1, dft_control%nspins
805 898 : NULLIFY (tmp_fm_struct, mo_coeff)
806 898 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
807 : CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
808 898 : ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
809 898 : CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
810 3592 : DO i = 1, 3
811 2694 : CALL cp_fm_create(mo_derivs_tmp(i, ispin), mo_coeff%matrix_struct)
812 3592 : CALL cp_fm_set_all(matrix=mo_derivs_tmp(i, ispin), alpha=0.0_dp)
813 : END DO
814 2694 : DO i = 1, SIZE(op_fm_set, 1)
815 1796 : CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
816 1796 : CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
817 2694 : CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
818 : END DO
819 898 : CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
820 898 : CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
821 2694 : CALL cp_fm_struct_release(tmp_fm_struct)
822 : END DO
823 : ! temp matrices for force calculation
824 898 : IF (calculate_forces) THEN
825 10 : NULLIFY (matrix_s)
826 10 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
827 60 : ALLOCATE (tempmat(2, dft_control%nspins))
828 20 : DO ispin = 1, dft_control%nspins
829 10 : ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
830 10 : CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
831 10 : CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
832 10 : CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
833 20 : CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
834 : END DO
835 : ! integration
836 10 : CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
837 70 : ALLOCATE (expab(ldab, ldab), work(ldab, ldab))
838 60 : ALLOCATE (dexpab(ldab, ldab, 3, 2))
839 10 : lsab = MAX(lsab, ldab)
840 50 : DO i = 1, 3
841 180 : ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
842 160 : ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
843 : END DO
844 : END IF
845 :
846 : !Start the MO derivative calculation
847 : !loop over all cell vectors
848 3592 : DO idir = 1, 3
849 2694 : zi(idir) = z_zero
850 2694 : cosmat => efield%cosmat(idir)%matrix
851 2694 : sinmat => efield%sinmat(idir)%matrix
852 : !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
853 : !first step S_berry * C and C^T S_berry C
854 5388 : DO ispin = 1, dft_control%nspins ! spin
855 2694 : IF (mos(ispin)%use_mo_coeff_b) THEN
856 2694 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
857 2694 : CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
858 : ELSE
859 0 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
860 0 : mo_coeff_tmp(ispin) = mo_coeff
861 : END IF
862 2694 : CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
863 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
864 2694 : op_fm_set(1, ispin))
865 2694 : CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
866 : CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
867 5388 : op_fm_set(2, ispin))
868 : END DO
869 : !second step invert C^T S_berry C
870 2694 : zdet = z_one
871 5388 : DO ispin = 1, dft_control%nspins
872 2694 : CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
873 2694 : CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
874 2694 : CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
875 2694 : CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
876 5388 : zdet = zdet*zdeta
877 : END DO
878 2694 : zi(idir) = zdet**occ
879 2694 : zlog(idir) = AIMAG(LOG(zi(idir)))
880 :
881 2694 : IF (.NOT. just_energy) THEN
882 : !compute the orbital derivative
883 5388 : DO ispin = 1, dft_control%nspins
884 35022 : inv_work(1, ispin)%local_data(:, :) = REAL(inv_mat(ispin)%local_data(:, :), dp)
885 35022 : inv_work(2, ispin)%local_data(:, :) = AIMAG(inv_mat(ispin)%local_data(:, :))
886 2694 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
887 13470 : DO i = 1, 3
888 8082 : focc = hmat(idir, i)
889 : CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
890 8082 : 1.0_dp, mo_derivs_tmp(idir, ispin))
891 : CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
892 10776 : 1.0_dp, mo_derivs_tmp(idir, ispin))
893 : END DO
894 : END DO
895 : END IF
896 :
897 : !compute nuclear forces
898 3592 : IF (calculate_forces) THEN
899 30 : nkind = SIZE(qs_kind_set)
900 30 : natom = SIZE(particle_set)
901 120 : kvec(:) = twopi*cell%h_inv(idir, :)
902 :
903 : ! calculate: C [C^T S_berry C]^(-1) C^T
904 : ! Store this matrix in DBCSR form (only S overlap blocks)
905 60 : DO ispin = 1, dft_control%nspins
906 30 : CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
907 30 : CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
908 30 : CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
909 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
910 30 : opvec(1, ispin))
911 : CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
912 30 : opvec(2, ispin))
913 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
914 30 : matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
915 : CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
916 90 : matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
917 : END DO
918 :
919 : ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
920 150 : ALLOCATE (basis_set_list(nkind))
921 90 : DO ikind = 1, nkind
922 60 : qs_kind => qs_kind_set(ikind)
923 60 : CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
924 90 : IF (ASSOCIATED(basis_set_a)) THEN
925 60 : basis_set_list(ikind)%gto_basis_set => basis_set_a
926 : ELSE
927 0 : NULLIFY (basis_set_list(ikind)%gto_basis_set)
928 : END IF
929 : END DO
930 : !
931 30 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
932 585 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
933 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
934 555 : iatom=iatom, jatom=jatom, r=rab)
935 555 : basis_set_a => basis_set_list(ikind)%gto_basis_set
936 555 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
937 555 : basis_set_b => basis_set_list(jkind)%gto_basis_set
938 555 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
939 : ! basis ikind
940 555 : first_sgfa => basis_set_a%first_sgf
941 555 : la_max => basis_set_a%lmax
942 555 : la_min => basis_set_a%lmin
943 555 : npgfa => basis_set_a%npgf
944 555 : nseta = basis_set_a%nset
945 555 : nsgfa => basis_set_a%nsgf_set
946 555 : rpgfa => basis_set_a%pgf_radius
947 555 : set_radius_a => basis_set_a%set_radius
948 555 : sphi_a => basis_set_a%sphi
949 555 : zeta => basis_set_a%zet
950 : ! basis jkind
951 555 : first_sgfb => basis_set_b%first_sgf
952 555 : lb_max => basis_set_b%lmax
953 555 : lb_min => basis_set_b%lmin
954 555 : npgfb => basis_set_b%npgf
955 555 : nsetb = basis_set_b%nset
956 555 : nsgfb => basis_set_b%nsgf_set
957 555 : rpgfb => basis_set_b%pgf_radius
958 555 : set_radius_b => basis_set_b%set_radius
959 555 : sphi_b => basis_set_b%sphi
960 555 : zetb => basis_set_b%zet
961 :
962 555 : ldsa = SIZE(sphi_a, 1)
963 555 : ldsb = SIZE(sphi_b, 1)
964 555 : ra(:) = pbc(particle_set(iatom)%r(:), cell)
965 2220 : rb(:) = ra + rab
966 555 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
967 :
968 555 : IF (iatom <= jatom) THEN
969 354 : irow = iatom
970 354 : icol = jatom
971 : ELSE
972 201 : irow = jatom
973 201 : icol = iatom
974 : END IF
975 :
976 555 : IF (iatom == jatom) THEN
977 : fab = 1.0_dp*occ
978 : ELSE
979 201 : fab = 2.0_dp*occ
980 : END IF
981 :
982 2220 : DO i = 1, 3
983 454545 : dcost(i, 1)%block = 0.0_dp
984 454545 : dsint(i, 1)%block = 0.0_dp
985 454545 : dcost(i, 2)%block = 0.0_dp
986 455100 : dsint(i, 2)%block = 0.0_dp
987 : END DO
988 :
989 1665 : DO iset = 1, nseta
990 1110 : ncoa = npgfa(iset)*ncoset(la_max(iset))
991 1110 : sgfa = first_sgfa(1, iset)
992 3885 : DO jset = 1, nsetb
993 2220 : IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
994 1140 : ncob = npgfb(jset)*ncoset(lb_max(jset))
995 1140 : sgfb = first_sgfb(1, jset)
996 : ! Calculate both basis-center derivatives from one primitive recurrence.
997 : CALL expikr(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
998 : lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
999 1140 : ra, rb, kvec, expab, dexpab(:, :, :, 1), dexpab(:, :, :, 2))
1000 4530 : DO icenter = 1, 2
1001 11340 : DO i = 1, 3
1002 : CALL contract_all(dcost(i, icenter)%block, dsint(i, icenter)%block, &
1003 : ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1004 : ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1005 : REAL(dexpab(1:ncoa, 1:ncob, i, icenter), KIND=dp), &
1006 1123392 : AIMAG(dexpab(1:ncoa, 1:ncob, i, icenter)), ncoa, work, ldab)
1007 : END DO
1008 : END DO
1009 : END DO
1010 : END DO
1011 555 : forcea = 0.0_dp
1012 555 : forceb = 0.0_dp
1013 1110 : DO ispin = 1, dft_control%nspins
1014 555 : NULLIFY (rblock, iblock)
1015 : CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
1016 555 : row=irow, col=icol, BLOCK=rblock, found=found)
1017 555 : CPASSERT(found)
1018 : CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
1019 555 : row=irow, col=icol, BLOCK=iblock, found=found)
1020 555 : CPASSERT(found)
1021 555 : n1 = SIZE(rblock, 1)
1022 555 : n2 = SIZE(rblock, 2)
1023 555 : CPASSERT(SIZE(iblock, 1) == n1)
1024 555 : CPASSERT(SIZE(iblock, 2) == n2)
1025 555 : CPASSERT(lsab >= n1)
1026 555 : CPASSERT(lsab >= n2)
1027 2220 : IF (iatom <= jatom) THEN
1028 1416 : DO i = 1, 3
1029 : forcea(i) = forcea(i) + SUM(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
1030 160542 : - SUM(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
1031 : forceb(i) = forceb(i) + SUM(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
1032 160896 : - SUM(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
1033 : END DO
1034 : ELSE
1035 804 : DO i = 1, 3
1036 : forcea(i) = forcea(i) + SUM(TRANSPOSE(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
1037 85023 : - SUM(TRANSPOSE(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
1038 : forceb(i) = forceb(i) + SUM(TRANSPOSE(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
1039 85224 : - SUM(TRANSPOSE(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
1040 : END DO
1041 : END IF
1042 : END DO
1043 2250 : DO i = 1, 3
1044 6660 : force_tmp(iatom, :, i) = force_tmp(iatom, :, i) - fab*hmat(i, idir)*forcea(:)
1045 7215 : force_tmp(jatom, :, i) = force_tmp(jatom, :, i) - fab*hmat(i, idir)*forceb(:)
1046 : END DO
1047 : END DO
1048 30 : CALL neighbor_list_iterator_release(nl_iterator)
1049 30 : DEALLOCATE (basis_set_list)
1050 : END IF
1051 : END DO
1052 :
1053 : ! make sure the total normalized polarization is within [-1:1]
1054 3592 : DO idir = 1, 3
1055 2694 : cqi(idir) = rlog(idir) + zlog(idir)
1056 2694 : IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
1057 2694 : IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
1058 : ! now check for log branch
1059 3592 : IF (calculate_forces) THEN
1060 30 : IF (ABS(efield%polarisation(idir) - cqi(idir)) > pi) THEN
1061 0 : di(idir) = (efield%polarisation(idir) - cqi(idir))/pi
1062 0 : DO i = 1, 10
1063 0 : cqi(idir) = cqi(idir) + SIGN(1.0_dp, di(idir))*twopi
1064 0 : IF (ABS(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
1065 : END DO
1066 : END IF
1067 : END IF
1068 : END DO
1069 3592 : DO idir = 1, 3
1070 2694 : qi(idir) = 0.0_dp
1071 2694 : ci(idir) = 0.0_dp
1072 11674 : DO i = 1, 3
1073 10776 : ci(idir) = ci(idir) + hmat(idir, i)*cqi(i)
1074 : END DO
1075 : END DO
1076 :
1077 : ! update the references
1078 898 : IF (calculate_forces) THEN
1079 40 : ener_field = SUM(ci)
1080 : ! check for smoothness of energy surface
1081 130 : IF (ABS(efield%field_energy - ener_field) > pi*ABS(SUM(hmat))) THEN
1082 0 : CPWARN("Large change of e-field energy detected. Correct for non-smooth energy surface")
1083 : END IF
1084 10 : efield%field_energy = ener_field
1085 40 : efield%polarisation(:) = cqi(:)
1086 : END IF
1087 :
1088 : ! Energy
1089 898 : ener_field = 0.0_dp
1090 3592 : DO i = 1, 3
1091 3592 : ener_field = ener_field + dfilter(i)*(fieldpol(i) - 2._dp*twopi*ci(i))**2
1092 : END DO
1093 898 : energy%efield = 0.25_dp*omega/twopi*ener_field
1094 :
1095 : ! debugging output
1096 : IF (para_env%is_source()) THEN
1097 898 : iodeb = -1
1098 : IF (iodeb > 0) THEN
1099 : WRITE (iodeb, '(A,T61,F20.10)') " Polarisation Quantum: ", 2._dp*twopi*twopi*hmat(3, 3)
1100 : WRITE (iodeb, '(A,T21,3F20.10)') " Polarisation: ", 2._dp*twopi*ci(1:3)
1101 : WRITE (iodeb, '(A,T21,3F20.10)') " Displacement: ", fieldpol(1:3)
1102 : WRITE (iodeb, '(A,T21,3F20.10)') " E-Field: ", ((fieldpol(i) - 2._dp*twopi*ci(i)), i=1, 3)
1103 : WRITE (iodeb, '(A,T61,F20.10)') " Disp Free Energy:", energy%efield
1104 : END IF
1105 : END IF
1106 :
1107 898 : IF (.NOT. just_energy) THEN
1108 3592 : DO i = 1, 3
1109 3592 : di(i) = -omega*(fieldpol(i) - 2._dp*twopi*ci(i))*dfilter(i)
1110 : END DO
1111 : ! Add the result to mo_derivativs
1112 1796 : DO ispin = 1, dft_control%nspins
1113 898 : CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_coeff_tmp(ispin))
1114 4490 : DO idir = 1, 3
1115 : CALL cp_fm_scale_and_add(1.0_dp, mo_coeff_tmp(ispin), di(idir), &
1116 3592 : mo_derivs_tmp(idir, ispin))
1117 : END DO
1118 : END DO
1119 1796 : DO ispin = 1, dft_control%nspins
1120 1796 : CALL copy_fm_to_dbcsr(mo_coeff_tmp(ispin), mo_derivs(ispin)%matrix)
1121 : END DO
1122 : END IF
1123 :
1124 898 : IF (calculate_forces) THEN
1125 40 : DO i = 1, 3
1126 100 : DO ia = 1, natom
1127 60 : CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
1128 60 : iatom = atom_of_kind(ia)
1129 450 : force(ikind)%efield(1:3, iatom) = force(ikind)%efield(1:3, iatom) + di(i)*force_tmp(ia, 1:3, i)
1130 : END DO
1131 : END DO
1132 : END IF
1133 :
1134 1796 : DO ispin = 1, dft_control%nspins
1135 898 : CALL cp_cfm_release(eigrmat(ispin))
1136 898 : CALL cp_cfm_release(inv_mat(ispin))
1137 898 : IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
1138 3592 : DO i = 1, 3
1139 3592 : CALL cp_fm_release(mo_derivs_tmp(i, ispin))
1140 : END DO
1141 3592 : DO i = 1, SIZE(op_fm_set, 1)
1142 1796 : CALL cp_fm_release(opvec(i, ispin))
1143 1796 : CALL cp_fm_release(op_fm_set(i, ispin))
1144 2694 : CALL cp_fm_release(inv_work(i, ispin))
1145 : END DO
1146 : END DO
1147 898 : DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
1148 898 : DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
1149 :
1150 898 : IF (calculate_forces) THEN
1151 30 : DO ikind = 1, SIZE(atomic_kind_set)
1152 190 : CALL para_env%sum(force(ikind)%efield)
1153 : END DO
1154 10 : DEALLOCATE (force_tmp)
1155 10 : DEALLOCATE (expab, work, dexpab)
1156 40 : DO i = 1, 3
1157 30 : DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
1158 40 : DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
1159 : END DO
1160 10 : CALL dbcsr_deallocate_matrix_set(tempmat)
1161 : END IF
1162 898 : CALL timestop(handle)
1163 :
1164 2694 : END SUBROUTINE qs_dispfield_derivatives
1165 :
1166 : ! **************************************************************************************************
1167 : !> \brief ...
1168 : !> \param cos_block ...
1169 : !> \param sin_block ...
1170 : !> \param ncoa ...
1171 : !> \param nsgfa ...
1172 : !> \param sgfa ...
1173 : !> \param sphi_a ...
1174 : !> \param ldsa ...
1175 : !> \param ncob ...
1176 : !> \param nsgfb ...
1177 : !> \param sgfb ...
1178 : !> \param sphi_b ...
1179 : !> \param ldsb ...
1180 : !> \param cosab ...
1181 : !> \param sinab ...
1182 : !> \param ldab ...
1183 : !> \param work ...
1184 : !> \param ldwork ...
1185 : ! **************************************************************************************************
1186 73992 : SUBROUTINE contract_all(cos_block, sin_block, &
1187 147984 : ncoa, nsgfa, sgfa, sphi_a, ldsa, &
1188 147984 : ncob, nsgfb, sgfb, sphi_b, ldsb, &
1189 73992 : cosab, sinab, ldab, work, ldwork)
1190 :
1191 : REAL(dp), DIMENSION(:, :), POINTER :: cos_block, sin_block
1192 : INTEGER, INTENT(IN) :: ncoa, nsgfa, sgfa
1193 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_a
1194 : INTEGER, INTENT(IN) :: ldsa, ncob, nsgfb, sgfb
1195 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_b
1196 : INTEGER, INTENT(IN) :: ldsb
1197 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab
1198 : INTEGER, INTENT(IN) :: ldab
1199 : REAL(dp), DIMENSION(:, :) :: work
1200 : INTEGER, INTENT(IN) :: ldwork
1201 :
1202 : ! Calculate cosine
1203 :
1204 : CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, cosab(1, 1), ldab, &
1205 73992 : sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1206 :
1207 : CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1208 73992 : work(1, 1), ldwork, 1.0_dp, cos_block(sgfa, sgfb), SIZE(cos_block, 1))
1209 :
1210 : ! Calculate sine
1211 : CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, sinab(1, 1), ldab, &
1212 73992 : sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1213 :
1214 : CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1215 73992 : work(1, 1), ldwork, 1.0_dp, sin_block(sgfa, sgfb), SIZE(sin_block, 1))
1216 :
1217 73992 : END SUBROUTINE contract_all
1218 :
1219 : END MODULE qs_efield_berry
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