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qs_efield_berry.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
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! **************************************************************************************************
15MODULE qs_efield_berry
16 USE ai_moments, ONLY: cossin
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
96CONTAINS
97
98! **************************************************************************************************
99
100! **************************************************************************************************
101!> \brief ...
102!> \param qs_env ...
103!> \param just_energy ...
104!> \param calculate_forces ...
105! **************************************************************************************************
106 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 CALL timeset(routinen, handle)
118
119 NULLIFY (dft_control)
120 CALL get_qs_env(qs_env, s_mstruct_changed=s_mstruct_changed, &
121 dft_control=dft_control)
122
123 IF (dft_control%apply_period_efield) THEN
124 ! check if the periodic efield should be applied in the current step
125 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 IF (s_mstruct_changed) CALL qs_efield_integrals(qs_env)
129 IF (dft_control%period_efield%displacement_field) THEN
130 CALL qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
131 ELSE
132 CALL qs_efield_derivatives(qs_env, just_energy, calculate_forces)
133 END IF
134 END IF
135 END IF
136
137 CALL timestop(handle)
138
139 END SUBROUTINE qs_efield_berry_phase
140
141! **************************************************************************************************
142!> \brief ...
143!> \param qs_env ...
144! **************************************************************************************************
145 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 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 CALL timeset(routinen, handle)
159 cpassert(ASSOCIATED(qs_env))
160
161 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
162 NULLIFY (matrix_s)
163 CALL get_qs_env(qs_env=qs_env, efield=efield, cell=cell, matrix_s=matrix_s)
164 CALL init_efield_matrices(efield)
165 ALLOCATE (cosmat(3), sinmat(3))
166 DO i = 1, 3
167 ALLOCATE (cosmat(i)%matrix, sinmat(i)%matrix)
168
169 CALL dbcsr_copy(cosmat(i)%matrix, matrix_s(1)%matrix, 'COS MAT')
170 CALL dbcsr_copy(sinmat(i)%matrix, matrix_s(1)%matrix, 'SIN MAT')
171 CALL dbcsr_set(cosmat(i)%matrix, 0.0_dp)
172 CALL dbcsr_set(sinmat(i)%matrix, 0.0_dp)
173
174 kvec(:) = twopi*cell%h_inv(i, :)
175 CALL build_berry_moment_matrix(qs_env, cosmat(i)%matrix, sinmat(i)%matrix, kvec)
176 END DO
177 CALL set_efield_matrices(efield=efield, cosmat=cosmat, sinmat=sinmat)
178 CALL set_qs_env(qs_env=qs_env, efield=efield)
179 CALL timestop(handle)
180
181 END SUBROUTINE qs_efield_integrals
182
183! **************************************************************************************************
184!> \brief ...
185!> \param qs_env ...
186!> \param just_energy ...
187!> \param calculate_forces ...
188! **************************************************************************************************
189 SUBROUTINE qs_efield_derivatives(qs_env, just_energy, calculate_forces)
190 TYPE(qs_environment_type), POINTER :: qs_env
191 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
192
193 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_derivatives'
194
195 COMPLEX(dp) :: zdet, zdeta, zi(3)
196 INTEGER :: atom_a, atom_b, handle, i, ia, iatom, icol, idir, ikind, irow, iset, ispin, j, &
197 jatom, jkind, jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, nkind, nmo, &
198 nseta, nsetb, sgfa, sgfb
199 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
200 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
201 npgfb, nsgfa, nsgfb
202 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
203 LOGICAL :: found, uniform, use_virial
204 REAL(dp) :: charge, ci(3), cqi(3), dab, dd, &
205 ener_field, f0, fab, fieldpol(3), &
206 focc, fpolvec(3), hmat(3, 3), occ, &
207 qi(3), strength, ti(3)
208 REAL(dp), DIMENSION(3) :: forcea, forceb, kvec, ra, rab, rb, ria
209 REAL(dp), DIMENSION(:, :), POINTER :: cosab, iblock, rblock, sinab, work
210 REAL(dp), DIMENSION(:, :, :), POINTER :: dcosab, dsinab
211 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
212 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
213 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
214 TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
215 TYPE(cell_type), POINTER :: cell
216 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
217 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
218 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp, mo_derivs_tmp
219 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, op_fm_set, opvec
220 TYPE(cp_fm_type), POINTER :: mo_coeff
221 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
222 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
223 TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
224 TYPE(dft_control_type), POINTER :: dft_control
225 TYPE(efield_berry_type), POINTER :: efield
226 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
227 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
228 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
229 TYPE(mp_para_env_type), POINTER :: para_env
230 TYPE(neighbor_list_iterator_p_type), &
231 DIMENSION(:), POINTER :: nl_iterator
232 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
233 POINTER :: sab_orb
234 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
235 TYPE(qs_energy_type), POINTER :: energy
236 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
237 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
238 TYPE(qs_kind_type), POINTER :: qs_kind
239 TYPE(virial_type), POINTER :: virial
240
241 CALL timeset(routinen, handle)
242
243 NULLIFY (dft_control, cell, particle_set)
244 CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
245 particle_set=particle_set, virial=virial)
246 NULLIFY (qs_kind_set, efield, para_env, sab_orb)
247 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
248 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
249
250 ! calculate stress only if forces requested also
251 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
252 use_virial = use_virial .AND. calculate_forces
253 ! disable stress calculation
254 IF (use_virial) THEN
255 cpabort("Stress tensor for periodic E-field not implemented")
256 END IF
257
258 ! if an intensities list is given, select the value for the current step
259 strength = dft_control%period_efield%strength
260 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
261 strength = dft_control%period_efield%strength_list(mod(qs_env%sim_step &
262 - dft_control%period_efield%start_frame, SIZE(dft_control%period_efield%strength_list)) + 1)
263 END IF
264
265 fieldpol = dft_control%period_efield%polarisation
266 fieldpol = fieldpol/sqrt(dot_product(fieldpol, fieldpol))
267 fieldpol = -fieldpol*strength
268 hmat = cell%hmat(:, :)/twopi
269 DO idir = 1, 3
270 fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
271 END DO
272
273 ! nuclear contribution
274 natom = SIZE(particle_set)
275 IF (calculate_forces) THEN
276 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
277 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
278 END IF
279 zi(:) = cmplx(1._dp, 0._dp, dp)
280 DO ia = 1, natom
281 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
282 CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
283 ria = particle_set(ia)%r
284 ria = pbc(ria, cell)
285 DO idir = 1, 3
286 kvec(:) = twopi*cell%h_inv(idir, :)
287 dd = sum(kvec(:)*ria(:))
288 zdeta = cmplx(cos(dd), sin(dd), kind=dp)**charge
289 zi(idir) = zi(idir)*zdeta
290 END DO
291 IF (calculate_forces) THEN
292 IF (para_env%mepos == 0) THEN
293 iatom = atom_of_kind(ia)
294 forcea(:) = fieldpol(:)*charge
295 force(ikind)%efield(:, iatom) = force(ikind)%efield(:, iatom) + forcea(:)
296 END IF
297 END IF
298 IF (use_virial) THEN
299 IF (para_env%mepos == 0) &
300 CALL virial_pair_force(virial%pv_virial, 1.0_dp, forcea, ria)
301 END IF
302 END DO
303 qi = aimag(log(zi))
304
305 ! check uniform occupation
306 NULLIFY (mos)
307 CALL get_qs_env(qs_env=qs_env, mos=mos)
308 DO ispin = 1, dft_control%nspins
309 CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
310 IF (.NOT. uniform) THEN
311 cpabort("Berry phase moments for non uniform MOs' occupation numbers not implemented")
312 END IF
313 END DO
314
315 NULLIFY (mo_derivs)
316 CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
317 ! initialize all work matrices needed
318 ALLOCATE (op_fm_set(2, dft_control%nspins))
319 ALLOCATE (opvec(2, dft_control%nspins))
320 ALLOCATE (eigrmat(dft_control%nspins))
321 ALLOCATE (inv_mat(dft_control%nspins))
322 ALLOCATE (inv_work(2, dft_control%nspins))
323 ALLOCATE (mo_derivs_tmp(SIZE(mo_derivs)))
324 ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
325
326 ! Allocate temp matrices for the wavefunction derivatives
327 DO ispin = 1, dft_control%nspins
328 NULLIFY (tmp_fm_struct, mo_coeff)
329 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
330 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
331 ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
332 CALL cp_fm_create(mo_derivs_tmp(ispin), mo_coeff%matrix_struct)
333 CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
334 CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_derivs_tmp(ispin))
335 DO i = 1, SIZE(op_fm_set, 1)
336 CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
337 CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
338 CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
339 END DO
340 CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
341 CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
342 CALL cp_fm_struct_release(tmp_fm_struct)
343 END DO
344 ! temp matrices for force calculation
345 IF (calculate_forces) THEN
346 NULLIFY (matrix_s)
347 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
348 ALLOCATE (tempmat(2, dft_control%nspins))
349 DO ispin = 1, dft_control%nspins
350 ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
351 CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
352 CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
353 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
354 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
355 END DO
356 ! integration
357 CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
358 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab))
359 ALLOCATE (dcosab(ldab, ldab, 3), dsinab(ldab, ldab, 3))
360 lsab = max(ldab, lsab)
361 DO i = 1, 3
362 ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
363 ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
364 END DO
365 END IF
366
367 !Start the MO derivative calculation
368 !loop over all cell vectors
369 DO idir = 1, 3
370 ci(idir) = 0.0_dp
371 zi(idir) = z_zero
372 IF (abs(fpolvec(idir)) .GT. 1.0e-12_dp) THEN
373 cosmat => efield%cosmat(idir)%matrix
374 sinmat => efield%sinmat(idir)%matrix
375 !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
376 !first step S_berry * C and C^T S_berry C
377 DO ispin = 1, dft_control%nspins ! spin
378 IF (mos(ispin)%use_mo_coeff_b) THEN
379 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
380 CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
381 ELSE
382 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
383 mo_coeff_tmp(ispin) = mo_coeff
384 END IF
385 CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
386 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
387 op_fm_set(1, ispin))
388 CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
389 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
390 op_fm_set(2, ispin))
391 END DO
392 !second step invert C^T S_berry C
393 zdet = z_one
394 DO ispin = 1, dft_control%nspins
395 CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
396 CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
397 CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
398 CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
399 zdet = zdet*zdeta
400 END DO
401 zi(idir) = zdet**occ
402 ci(idir) = aimag(log(zdet**occ))
403
404 IF (.NOT. just_energy) THEN
405 !compute the orbital derivative
406 focc = fpolvec(idir)
407 DO ispin = 1, dft_control%nspins
408 inv_work(1, ispin)%local_data(:, :) = real(inv_mat(ispin)%local_data(:, :), dp)
409 inv_work(2, ispin)%local_data(:, :) = aimag(inv_mat(ispin)%local_data(:, :))
410 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
411 CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
412 1.0_dp, mo_derivs_tmp(ispin))
413 CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
414 1.0_dp, mo_derivs_tmp(ispin))
415 END DO
416 END IF
417
418 !compute nuclear forces
419 IF (calculate_forces) THEN
420 nkind = SIZE(qs_kind_set)
421 natom = SIZE(particle_set)
422 kvec(:) = twopi*cell%h_inv(idir, :)
423
424 ! calculate: C [C^T S_berry C]^(-1) C^T
425 ! Store this matrix in DBCSR form (only S overlap blocks)
426 DO ispin = 1, dft_control%nspins
427 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
428 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
429 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
430 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
431 opvec(1, ispin))
432 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
433 opvec(2, ispin))
434 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
435 matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
436 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
437 matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
438 END DO
439
440 ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
441 ALLOCATE (basis_set_list(nkind))
442 DO ikind = 1, nkind
443 qs_kind => qs_kind_set(ikind)
444 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
445 IF (ASSOCIATED(basis_set_a)) THEN
446 basis_set_list(ikind)%gto_basis_set => basis_set_a
447 ELSE
448 NULLIFY (basis_set_list(ikind)%gto_basis_set)
449 END IF
450 END DO
451 !
452 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
453 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
454 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
455 iatom=iatom, jatom=jatom, r=rab)
456 basis_set_a => basis_set_list(ikind)%gto_basis_set
457 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
458 basis_set_b => basis_set_list(jkind)%gto_basis_set
459 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
460 ! basis ikind
461 first_sgfa => basis_set_a%first_sgf
462 la_max => basis_set_a%lmax
463 la_min => basis_set_a%lmin
464 npgfa => basis_set_a%npgf
465 nseta = basis_set_a%nset
466 nsgfa => basis_set_a%nsgf_set
467 rpgfa => basis_set_a%pgf_radius
468 set_radius_a => basis_set_a%set_radius
469 sphi_a => basis_set_a%sphi
470 zeta => basis_set_a%zet
471 ! basis jkind
472 first_sgfb => basis_set_b%first_sgf
473 lb_max => basis_set_b%lmax
474 lb_min => basis_set_b%lmin
475 npgfb => basis_set_b%npgf
476 nsetb = basis_set_b%nset
477 nsgfb => basis_set_b%nsgf_set
478 rpgfb => basis_set_b%pgf_radius
479 set_radius_b => basis_set_b%set_radius
480 sphi_b => basis_set_b%sphi
481 zetb => basis_set_b%zet
482
483 atom_a = atom_of_kind(iatom)
484 atom_b = atom_of_kind(jatom)
485
486 ldsa = SIZE(sphi_a, 1)
487 ldsb = SIZE(sphi_b, 1)
488 ra(:) = pbc(particle_set(iatom)%r(:), cell)
489 rb(:) = ra + rab
490 dab = sqrt(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
491
492 IF (iatom <= jatom) THEN
493 irow = iatom
494 icol = jatom
495 ELSE
496 irow = jatom
497 icol = iatom
498 END IF
499
500 IF (iatom == jatom .AND. dab < 1.e-10_dp) THEN
501 fab = 1.0_dp*occ
502 ELSE
503 fab = 2.0_dp*occ
504 END IF
505
506 DO i = 1, 3
507 dcost(i, 1)%block = 0.0_dp
508 dsint(i, 1)%block = 0.0_dp
509 dcost(i, 2)%block = 0.0_dp
510 dsint(i, 2)%block = 0.0_dp
511 END DO
512
513 DO iset = 1, nseta
514 ncoa = npgfa(iset)*ncoset(la_max(iset))
515 sgfa = first_sgfa(1, iset)
516 DO jset = 1, nsetb
517 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
518 ncob = npgfb(jset)*ncoset(lb_max(jset))
519 sgfb = first_sgfb(1, jset)
520 ! Calculate the primitive integrals (da|b)
521 CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
522 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
523 ra, rb, kvec, cosab, sinab, dcosab, dsinab)
524 DO i = 1, 3
525 CALL contract_all(dcost(i, 1)%block, dsint(i, 1)%block, &
526 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
527 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
528 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
529 END DO
530 ! Calculate the primitive integrals (a|db)
531 CALL cossin(lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
532 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
533 rb, ra, kvec, cosab, sinab, dcosab, dsinab)
534 DO i = 1, 3
535 dcosab(1:ncoa, 1:ncob, i) = transpose(dcosab(1:ncob, 1:ncoa, i))
536 dsinab(1:ncoa, 1:ncob, i) = transpose(dsinab(1:ncob, 1:ncoa, i))
537 CALL contract_all(dcost(i, 2)%block, dsint(i, 2)%block, &
538 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
539 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
540 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
541 END DO
542 END DO
543 END DO
544 forcea = 0.0_dp
545 forceb = 0.0_dp
546 DO ispin = 1, dft_control%nspins
547 NULLIFY (rblock, iblock)
548 CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
549 row=irow, col=icol, block=rblock, found=found)
550 cpassert(found)
551 CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
552 row=irow, col=icol, block=iblock, found=found)
553 cpassert(found)
554 n1 = SIZE(rblock, 1)
555 n2 = SIZE(rblock, 2)
556 cpassert(SIZE(iblock, 1) == n1)
557 cpassert(SIZE(iblock, 2) == n2)
558 cpassert(lsab >= n1)
559 cpassert(lsab >= n2)
560 IF (iatom <= jatom) THEN
561 DO i = 1, 3
562 forcea(i) = forcea(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
563 - sum(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
564 forceb(i) = forceb(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
565 - sum(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
566 END DO
567 ELSE
568 DO i = 1, 3
569 forcea(i) = forcea(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
570 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
571 forceb(i) = forceb(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
572 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
573 END DO
574 END IF
575 END DO
576 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fab*fpolvec(idir)*forcea(1:3)
577 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fab*fpolvec(idir)*forceb(1:3)
578 IF (use_virial) THEN
579 f0 = -fab*fpolvec(idir)
580 CALL virial_pair_force(virial%pv_virial, f0, forcea, ra)
581 CALL virial_pair_force(virial%pv_virial, f0, forceb, rb)
582 END IF
583
584 END DO
585 CALL neighbor_list_iterator_release(nl_iterator)
586 DEALLOCATE (basis_set_list)
587
588 END IF
589 END IF
590 END DO
591
592 ! Energy
593 ener_field = 0.0_dp
594 ti = 0.0_dp
595 DO idir = 1, 3
596 ! make sure the total normalized polarization is within [-1:1]
597 cqi(idir) = qi(idir) + ci(idir)
598 IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
599 IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
600 ! now check for log branch
601 IF (abs(efield%polarisation(idir) - cqi(idir)) > pi) THEN
602 ti(idir) = (efield%polarisation(idir) - cqi(idir))/pi
603 DO i = 1, 10
604 cqi(idir) = cqi(idir) + sign(1.0_dp, ti(idir))*twopi
605 IF (abs(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
606 END DO
607 END IF
608 ener_field = ener_field + fpolvec(idir)*cqi(idir)
609 END DO
610
611 ! update the references
612 IF (calculate_forces) THEN
613 ! check for smoothness of energy surface
614 IF (abs(efield%field_energy - ener_field) > pi*abs(sum(fpolvec))) THEN
615 cpwarn("Large change of e-field energy detected. Correct for non-smooth energy surface")
616 END IF
617 efield%field_energy = ener_field
618 efield%polarisation(:) = cqi(:)
619 END IF
620 energy%efield = ener_field
621
622 IF (.NOT. just_energy) THEN
623 ! Add the result to mo_derivativs
624 DO ispin = 1, dft_control%nspins
625 CALL copy_fm_to_dbcsr(mo_derivs_tmp(ispin), mo_derivs(ispin)%matrix)
626 END DO
627 IF (use_virial) THEN
628 ti = 0.0_dp
629 DO i = 1, 3
630 DO j = 1, 3
631 ti(j) = ti(j) + hmat(j, i)*cqi(i)
632 END DO
633 END DO
634 DO i = 1, 3
635 DO j = 1, 3
636 virial%pv_virial(i, j) = virial%pv_virial(i, j) - fieldpol(i)*ti(j)
637 END DO
638 END DO
639 END IF
640 END IF
641
642 DO ispin = 1, dft_control%nspins
643 CALL cp_cfm_release(eigrmat(ispin))
644 CALL cp_cfm_release(inv_mat(ispin))
645 CALL cp_fm_release(mo_derivs_tmp(ispin))
646 IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
647 DO i = 1, SIZE(op_fm_set, 1)
648 CALL cp_fm_release(opvec(i, ispin))
649 CALL cp_fm_release(op_fm_set(i, ispin))
650 CALL cp_fm_release(inv_work(i, ispin))
651 END DO
652 END DO
653 DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
654 DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
655
656 IF (calculate_forces) THEN
657 DO ikind = 1, SIZE(atomic_kind_set)
658 CALL para_env%sum(force(ikind)%efield)
659 END DO
660 DEALLOCATE (cosab, sinab, work, dcosab, dsinab)
661 DO i = 1, 3
662 DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
663 DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
664 END DO
665 CALL dbcsr_deallocate_matrix_set(tempmat)
666 END IF
667 CALL timestop(handle)
668
669 END SUBROUTINE qs_efield_derivatives
670
671! **************************************************************************************************
672!> \brief ...
673!> \param qs_env ...
674!> \param just_energy ...
675!> \param calculate_forces ...
676! **************************************************************************************************
677 SUBROUTINE qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
678 TYPE(qs_environment_type), POINTER :: qs_env
679 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
680
681 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_dispfield_derivatives'
682
683 COMPLEX(dp) :: zdet, zdeta, zi(3)
684 INTEGER :: handle, i, ia, iatom, icol, idir, ikind, iodeb, irow, iset, ispin, jatom, jkind, &
685 jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, nkind, nmo, nseta, nsetb, &
686 sgfa, sgfb
687 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
688 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
689 npgfb, nsgfa, nsgfb
690 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
691 LOGICAL :: found, uniform, use_virial
692 REAL(dp) :: charge, ci(3), cqi(3), dab, dd, di(3), ener_field, fab, fieldpol(3), focc, &
693 hmat(3, 3), occ, omega, qi(3), rlog(3), strength, zlog(3)
694 REAL(dp), DIMENSION(3) :: dfilter, forcea, forceb, kvec, ra, rab, &
695 rb, ria
696 REAL(dp), DIMENSION(:, :), POINTER :: cosab, iblock, rblock, sinab, work
697 REAL(dp), DIMENSION(:, :, :), POINTER :: dcosab, dsinab, force_tmp
698 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
699 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
700 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
701 TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
702 TYPE(cell_type), POINTER :: cell
703 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
704 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
705 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp
706 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, mo_derivs_tmp, op_fm_set, opvec
707 TYPE(cp_fm_type), POINTER :: mo_coeff
708 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
709 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
710 TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
711 TYPE(dft_control_type), POINTER :: dft_control
712 TYPE(efield_berry_type), POINTER :: efield
713 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
714 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
715 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
716 TYPE(mp_para_env_type), POINTER :: para_env
717 TYPE(neighbor_list_iterator_p_type), &
718 DIMENSION(:), POINTER :: nl_iterator
719 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
720 POINTER :: sab_orb
721 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
722 TYPE(qs_energy_type), POINTER :: energy
723 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
724 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
725 TYPE(qs_kind_type), POINTER :: qs_kind
726 TYPE(virial_type), POINTER :: virial
727
728 CALL timeset(routinen, handle)
729
730 NULLIFY (dft_control, cell, particle_set)
731 CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
732 particle_set=particle_set, virial=virial)
733 NULLIFY (qs_kind_set, efield, para_env, sab_orb)
734 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
735 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
736
737 ! calculate stress only if forces requested also
738 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
739 use_virial = use_virial .AND. calculate_forces
740 ! disable stress calculation
741 IF (use_virial) THEN
742 cpabort("Stress tensor for periodic D-field not implemented")
743 END IF
744
745 dfilter(1:3) = dft_control%period_efield%d_filter(1:3)
746
747 ! if an intensities list is given, select the value for the current step
748 strength = dft_control%period_efield%strength
749 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
750 strength = dft_control%period_efield%strength_list(mod(qs_env%sim_step &
751 - dft_control%period_efield%start_frame, SIZE(dft_control%period_efield%strength_list)) + 1)
752 END IF
753
754 fieldpol = dft_control%period_efield%polarisation
755 fieldpol = fieldpol/sqrt(dot_product(fieldpol, fieldpol))
756 fieldpol = fieldpol*strength
757
758 omega = cell%deth
759 hmat = cell%hmat(:, :)/(twopi*omega)
760
761 ! nuclear contribution to polarization
762 natom = SIZE(particle_set)
763 IF (calculate_forces) THEN
764 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
765 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
766 ALLOCATE (force_tmp(natom, 3, 3))
767 force_tmp = 0.0_dp
768 END IF
769 zi(:) = cmplx(1._dp, 0._dp, dp)
770 DO ia = 1, natom
771 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
772 CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
773 ria = particle_set(ia)%r
774 ria = pbc(ria, cell)
775 DO idir = 1, 3
776 kvec(:) = twopi*cell%h_inv(idir, :)
777 dd = sum(kvec(:)*ria(:))
778 zdeta = cmplx(cos(dd), sin(dd), kind=dp)**charge
779 zi(idir) = zi(idir)*zdeta
780 END DO
781 IF (calculate_forces) THEN
782 IF (para_env%mepos == 0) THEN
783 DO i = 1, 3
784 force_tmp(ia, i, i) = force_tmp(ia, i, i) + charge/omega
785 END DO
786 END IF
787 END IF
788 END DO
789 rlog = aimag(log(zi))
790
791 ! check uniform occupation
792 NULLIFY (mos)
793 CALL get_qs_env(qs_env=qs_env, mos=mos)
794 DO ispin = 1, dft_control%nspins
795 CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
796 IF (.NOT. uniform) THEN
797 cpabort("Berry phase moments for non uniform MO occupation numbers not implemented")
798 END IF
799 END DO
800
801 ! initialize all work matrices needed
802 NULLIFY (mo_derivs)
803 CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
804 ALLOCATE (op_fm_set(2, dft_control%nspins))
805 ALLOCATE (opvec(2, dft_control%nspins))
806 ALLOCATE (eigrmat(dft_control%nspins))
807 ALLOCATE (inv_mat(dft_control%nspins))
808 ALLOCATE (inv_work(2, dft_control%nspins))
809 ALLOCATE (mo_derivs_tmp(3, SIZE(mo_derivs)))
810 ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
811
812 ! Allocate temp matrices for the wavefunction derivatives
813 DO ispin = 1, dft_control%nspins
814 NULLIFY (tmp_fm_struct, mo_coeff)
815 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
816 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
817 ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
818 CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
819 DO i = 1, 3
820 CALL cp_fm_create(mo_derivs_tmp(i, ispin), mo_coeff%matrix_struct)
821 CALL cp_fm_set_all(matrix=mo_derivs_tmp(i, ispin), alpha=0.0_dp)
822 END DO
823 DO i = 1, SIZE(op_fm_set, 1)
824 CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
825 CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
826 CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
827 END DO
828 CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
829 CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
830 CALL cp_fm_struct_release(tmp_fm_struct)
831 END DO
832 ! temp matrices for force calculation
833 IF (calculate_forces) THEN
834 NULLIFY (matrix_s)
835 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
836 ALLOCATE (tempmat(2, dft_control%nspins))
837 DO ispin = 1, dft_control%nspins
838 ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
839 CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
840 CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
841 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
842 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
843 END DO
844 ! integration
845 CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
846 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab))
847 ALLOCATE (dcosab(ldab, ldab, 3), dsinab(ldab, ldab, 3))
848 lsab = max(lsab, ldab)
849 DO i = 1, 3
850 ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
851 ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
852 END DO
853 END IF
854
855 !Start the MO derivative calculation
856 !loop over all cell vectors
857 DO idir = 1, 3
858 zi(idir) = z_zero
859 cosmat => efield%cosmat(idir)%matrix
860 sinmat => efield%sinmat(idir)%matrix
861 !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
862 !first step S_berry * C and C^T S_berry C
863 DO ispin = 1, dft_control%nspins ! spin
864 IF (mos(ispin)%use_mo_coeff_b) THEN
865 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
866 CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
867 ELSE
868 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
869 mo_coeff_tmp(ispin) = mo_coeff
870 END IF
871 CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
872 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
873 op_fm_set(1, ispin))
874 CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
875 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
876 op_fm_set(2, ispin))
877 END DO
878 !second step invert C^T S_berry C
879 zdet = z_one
880 DO ispin = 1, dft_control%nspins
881 CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
882 CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
883 CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
884 CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
885 zdet = zdet*zdeta
886 END DO
887 zi(idir) = zdet**occ
888 zlog(idir) = aimag(log(zi(idir)))
889
890 IF (.NOT. just_energy) THEN
891 !compute the orbital derivative
892 DO ispin = 1, dft_control%nspins
893 inv_work(1, ispin)%local_data(:, :) = real(inv_mat(ispin)%local_data(:, :), dp)
894 inv_work(2, ispin)%local_data(:, :) = aimag(inv_mat(ispin)%local_data(:, :))
895 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
896 DO i = 1, 3
897 focc = hmat(idir, i)
898 CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
899 1.0_dp, mo_derivs_tmp(idir, ispin))
900 CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
901 1.0_dp, mo_derivs_tmp(idir, ispin))
902 END DO
903 END DO
904 END IF
905
906 !compute nuclear forces
907 IF (calculate_forces) THEN
908 nkind = SIZE(qs_kind_set)
909 natom = SIZE(particle_set)
910 kvec(:) = twopi*cell%h_inv(idir, :)
911
912 ! calculate: C [C^T S_berry C]^(-1) C^T
913 ! Store this matrix in DBCSR form (only S overlap blocks)
914 DO ispin = 1, dft_control%nspins
915 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
916 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
917 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
918 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
919 opvec(1, ispin))
920 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
921 opvec(2, ispin))
922 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
923 matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
924 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
925 matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
926 END DO
927
928 ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
929 ALLOCATE (basis_set_list(nkind))
930 DO ikind = 1, nkind
931 qs_kind => qs_kind_set(ikind)
932 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
933 IF (ASSOCIATED(basis_set_a)) THEN
934 basis_set_list(ikind)%gto_basis_set => basis_set_a
935 ELSE
936 NULLIFY (basis_set_list(ikind)%gto_basis_set)
937 END IF
938 END DO
939 !
940 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
941 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
942 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
943 iatom=iatom, jatom=jatom, r=rab)
944 basis_set_a => basis_set_list(ikind)%gto_basis_set
945 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
946 basis_set_b => basis_set_list(jkind)%gto_basis_set
947 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
948 ! basis ikind
949 first_sgfa => basis_set_a%first_sgf
950 la_max => basis_set_a%lmax
951 la_min => basis_set_a%lmin
952 npgfa => basis_set_a%npgf
953 nseta = basis_set_a%nset
954 nsgfa => basis_set_a%nsgf_set
955 rpgfa => basis_set_a%pgf_radius
956 set_radius_a => basis_set_a%set_radius
957 sphi_a => basis_set_a%sphi
958 zeta => basis_set_a%zet
959 ! basis jkind
960 first_sgfb => basis_set_b%first_sgf
961 lb_max => basis_set_b%lmax
962 lb_min => basis_set_b%lmin
963 npgfb => basis_set_b%npgf
964 nsetb = basis_set_b%nset
965 nsgfb => basis_set_b%nsgf_set
966 rpgfb => basis_set_b%pgf_radius
967 set_radius_b => basis_set_b%set_radius
968 sphi_b => basis_set_b%sphi
969 zetb => basis_set_b%zet
970
971 ldsa = SIZE(sphi_a, 1)
972 ldsb = SIZE(sphi_b, 1)
973 ra(:) = pbc(particle_set(iatom)%r(:), cell)
974 rb(:) = ra + rab
975 dab = sqrt(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
976
977 IF (iatom <= jatom) THEN
978 irow = iatom
979 icol = jatom
980 ELSE
981 irow = jatom
982 icol = iatom
983 END IF
984
985 IF (iatom == jatom .AND. dab < 1.e-10_dp) THEN
986 fab = 1.0_dp*occ
987 ELSE
988 fab = 2.0_dp*occ
989 END IF
990
991 DO i = 1, 3
992 dcost(i, 1)%block = 0.0_dp
993 dsint(i, 1)%block = 0.0_dp
994 dcost(i, 2)%block = 0.0_dp
995 dsint(i, 2)%block = 0.0_dp
996 END DO
997
998 DO iset = 1, nseta
999 ncoa = npgfa(iset)*ncoset(la_max(iset))
1000 sgfa = first_sgfa(1, iset)
1001 DO jset = 1, nsetb
1002 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
1003 ncob = npgfb(jset)*ncoset(lb_max(jset))
1004 sgfb = first_sgfb(1, jset)
1005 ! Calculate the primitive integrals (da|b)
1006 CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
1007 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
1008 ra, rb, kvec, cosab, sinab, dcosab, dsinab)
1009 DO i = 1, 3
1010 CALL contract_all(dcost(i, 1)%block, dsint(i, 1)%block, &
1011 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1012 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1013 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
1014 END DO
1015 ! Calculate the primitive integrals (a|db)
1016 CALL cossin(lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
1017 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
1018 rb, ra, kvec, cosab, sinab, dcosab, dsinab)
1019 DO i = 1, 3
1020 dcosab(1:ncoa, 1:ncob, i) = transpose(dcosab(1:ncob, 1:ncoa, i))
1021 dsinab(1:ncoa, 1:ncob, i) = transpose(dsinab(1:ncob, 1:ncoa, i))
1022 CALL contract_all(dcost(i, 2)%block, dsint(i, 2)%block, &
1023 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1024 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1025 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
1026 END DO
1027 END DO
1028 END DO
1029 forcea = 0.0_dp
1030 forceb = 0.0_dp
1031 DO ispin = 1, dft_control%nspins
1032 NULLIFY (rblock, iblock)
1033 CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
1034 row=irow, col=icol, block=rblock, found=found)
1035 cpassert(found)
1036 CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
1037 row=irow, col=icol, block=iblock, found=found)
1038 cpassert(found)
1039 n1 = SIZE(rblock, 1)
1040 n2 = SIZE(rblock, 2)
1041 cpassert(SIZE(iblock, 1) == n1)
1042 cpassert(SIZE(iblock, 2) == n2)
1043 cpassert(lsab >= n1)
1044 cpassert(lsab >= n2)
1045 IF (iatom <= jatom) THEN
1046 DO i = 1, 3
1047 forcea(i) = forcea(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
1048 - sum(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
1049 forceb(i) = forceb(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
1050 - sum(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
1051 END DO
1052 ELSE
1053 DO i = 1, 3
1054 forcea(i) = forcea(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
1055 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
1056 forceb(i) = forceb(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
1057 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
1058 END DO
1059 END IF
1060 END DO
1061 DO i = 1, 3
1062 force_tmp(iatom, :, i) = force_tmp(iatom, :, i) - fab*hmat(i, idir)*forcea(:)
1063 force_tmp(jatom, :, i) = force_tmp(jatom, :, i) - fab*hmat(i, idir)*forceb(:)
1064 END DO
1065 END DO
1066 CALL neighbor_list_iterator_release(nl_iterator)
1067 DEALLOCATE (basis_set_list)
1068 END IF
1069 END DO
1070
1071 ! make sure the total normalized polarization is within [-1:1]
1072 DO idir = 1, 3
1073 cqi(idir) = rlog(idir) + zlog(idir)
1074 IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
1075 IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
1076 ! now check for log branch
1077 IF (calculate_forces) THEN
1078 IF (abs(efield%polarisation(idir) - cqi(idir)) > pi) THEN
1079 di(idir) = (efield%polarisation(idir) - cqi(idir))/pi
1080 DO i = 1, 10
1081 cqi(idir) = cqi(idir) + sign(1.0_dp, di(idir))*twopi
1082 IF (abs(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
1083 END DO
1084 END IF
1085 END IF
1086 END DO
1087 DO idir = 1, 3
1088 qi(idir) = 0.0_dp
1089 ci(idir) = 0.0_dp
1090 DO i = 1, 3
1091 ci(idir) = ci(idir) + hmat(idir, i)*cqi(i)
1092 END DO
1093 END DO
1094
1095 ! update the references
1096 IF (calculate_forces) THEN
1097 ener_field = sum(ci)
1098 ! check for smoothness of energy surface
1099 IF (abs(efield%field_energy - ener_field) > pi*abs(sum(hmat))) THEN
1100 cpwarn("Large change of e-field energy detected. Correct for non-smooth energy surface")
1101 END IF
1102 efield%field_energy = ener_field
1103 efield%polarisation(:) = cqi(:)
1104 END IF
1105
1106 ! Energy
1107 ener_field = 0.0_dp
1108 DO i = 1, 3
1109 ener_field = ener_field + dfilter(i)*(fieldpol(i) - 2._dp*twopi*ci(i))**2
1110 END DO
1111 energy%efield = 0.25_dp*omega/twopi*ener_field
1112
1113 ! debugging output
1114 IF (para_env%is_source()) THEN
1115 iodeb = -1
1116 IF (iodeb > 0) THEN
1117 WRITE (iodeb, '(A,T61,F20.10)') " Polarisation Quantum: ", 2._dp*twopi*twopi*hmat(3, 3)
1118 WRITE (iodeb, '(A,T21,3F20.10)') " Polarisation: ", 2._dp*twopi*ci(1:3)
1119 WRITE (iodeb, '(A,T21,3F20.10)') " Displacement: ", fieldpol(1:3)
1120 WRITE (iodeb, '(A,T21,3F20.10)') " E-Field: ", ((fieldpol(i) - 2._dp*twopi*ci(i)), i=1, 3)
1121 WRITE (iodeb, '(A,T61,F20.10)') " Disp Free Energy:", energy%efield
1122 END IF
1123 END IF
1124
1125 IF (.NOT. just_energy) THEN
1126 DO i = 1, 3
1127 di(i) = -omega*(fieldpol(i) - 2._dp*twopi*ci(i))*dfilter(i)
1128 END DO
1129 ! Add the result to mo_derivativs
1130 DO ispin = 1, dft_control%nspins
1131 CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_coeff_tmp(ispin))
1132 DO idir = 1, 3
1133 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff_tmp(ispin), di(idir), &
1134 mo_derivs_tmp(idir, ispin))
1135 END DO
1136 END DO
1137 DO ispin = 1, dft_control%nspins
1138 CALL copy_fm_to_dbcsr(mo_coeff_tmp(ispin), mo_derivs(ispin)%matrix)
1139 END DO
1140 END IF
1141
1142 IF (calculate_forces) THEN
1143 DO i = 1, 3
1144 DO ia = 1, natom
1145 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
1146 iatom = atom_of_kind(ia)
1147 force(ikind)%efield(1:3, iatom) = force(ikind)%efield(1:3, iatom) + di(i)*force_tmp(ia, 1:3, i)
1148 END DO
1149 END DO
1150 END IF
1151
1152 DO ispin = 1, dft_control%nspins
1153 CALL cp_cfm_release(eigrmat(ispin))
1154 CALL cp_cfm_release(inv_mat(ispin))
1155 IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
1156 DO i = 1, 3
1157 CALL cp_fm_release(mo_derivs_tmp(i, ispin))
1158 END DO
1159 DO i = 1, SIZE(op_fm_set, 1)
1160 CALL cp_fm_release(opvec(i, ispin))
1161 CALL cp_fm_release(op_fm_set(i, ispin))
1162 CALL cp_fm_release(inv_work(i, ispin))
1163 END DO
1164 END DO
1165 DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
1166 DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
1167
1168 IF (calculate_forces) THEN
1169 DO ikind = 1, SIZE(atomic_kind_set)
1170 CALL para_env%sum(force(ikind)%efield)
1171 END DO
1172 DEALLOCATE (force_tmp)
1173 DEALLOCATE (cosab, sinab, work, dcosab, dsinab)
1174 DO i = 1, 3
1175 DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
1176 DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
1177 END DO
1178 CALL dbcsr_deallocate_matrix_set(tempmat)
1179 END IF
1180 CALL timestop(handle)
1181
1182 END SUBROUTINE qs_dispfield_derivatives
1183
1184! **************************************************************************************************
1185!> \brief ...
1186!> \param cos_block ...
1187!> \param sin_block ...
1188!> \param ncoa ...
1189!> \param nsgfa ...
1190!> \param sgfa ...
1191!> \param sphi_a ...
1192!> \param ldsa ...
1193!> \param ncob ...
1194!> \param nsgfb ...
1195!> \param sgfb ...
1196!> \param sphi_b ...
1197!> \param ldsb ...
1198!> \param cosab ...
1199!> \param sinab ...
1200!> \param ldab ...
1201!> \param work ...
1202!> \param ldwork ...
1203! **************************************************************************************************
1204 SUBROUTINE contract_all(cos_block, sin_block, &
1205 ncoa, nsgfa, sgfa, sphi_a, ldsa, &
1206 ncob, nsgfb, sgfb, sphi_b, ldsb, &
1207 cosab, sinab, ldab, work, ldwork)
1208
1209 REAL(dp), DIMENSION(:, :), POINTER :: cos_block, sin_block
1210 INTEGER, INTENT(IN) :: ncoa, nsgfa, sgfa
1211 REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_a
1212 INTEGER, INTENT(IN) :: ldsa, ncob, nsgfb, sgfb
1213 REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_b
1214 INTEGER, INTENT(IN) :: ldsb
1215 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab
1216 INTEGER, INTENT(IN) :: ldab
1217 REAL(dp), DIMENSION(:, :) :: work
1218 INTEGER, INTENT(IN) :: ldwork
1219
1220! Calculate cosine
1221
1222 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, cosab(1, 1), ldab, &
1223 sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1224
1225 CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1226 work(1, 1), ldwork, 1.0_dp, cos_block(sgfa, sgfb), SIZE(cos_block, 1))
1227
1228 ! Calculate sine
1229 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, sinab(1, 1), ldab, &
1230 sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1231
1232 CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1233 work(1, 1), ldwork, 1.0_dp, sin_block(sgfa, sgfb), SIZE(sin_block, 1))
1234
1235 END SUBROUTINE contract_all
1236
1237END MODULE qs_efield_berry
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:206
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
Definition ai_moments.F:17
ai_moments::cossin
subroutine, public cossin(la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, cosab, sinab, dcosab, dsinab)
...
Definition ai_moments.F:339
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
block_p_types
collect pointers to a block of reals
Definition block_p_types.F:14
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_solve
subroutine, public cp_cfm_solve(matrix_a, general_a, determinant)
Solve the system of linear equations A*b=A_general using LU decomposition. Pay attention that both ma...
Definition cp_cfm_basic_linalg.F:732
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:175
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_efield_berry
Calculates the energy contribution and the mo_derivative of a static periodic electric field.
Definition qs_efield_berry.F:15
qs_efield_berry::qs_efield_berry_phase
subroutine, public qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
...
Definition qs_efield_berry.F:107
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_berry_moment_matrix
subroutine, public build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
...
Definition qs_moments.F:1338
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
qs_period_efield_types
type for berry phase efield matrices. At the moment only used for cosmat and sinmat
Definition qs_period_efield_types.F:16
qs_period_efield_types::set_efield_matrices
subroutine, public set_efield_matrices(efield, sinmat, cosmat, dipmat)
...
Definition qs_period_efield_types.F:81
qs_period_efield_types::init_efield_matrices
subroutine, public init_efield_matrices(efield)
...
Definition qs_period_efield_types.F:47
virial_methods
Definition virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition virial_methods.F:142
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
block_p_types::block_p_type
Definition block_p_types.F:23
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_period_efield_types::efield_berry_type
Definition qs_period_efield_types.F:32
virial_types::virial_type
Definition virial_types.F:26