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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 2000-2024 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_operations, ONLY: copy_dbcsr_to_fm,&
33 copy_fm_to_dbcsr,&
34 cp_dbcsr_plus_fm_fm_t,&
35 cp_dbcsr_sm_fm_multiply,&
36 dbcsr_deallocate_matrix_set
37 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
38 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
39 cp_fm_struct_release,&
40 cp_fm_struct_type
41 USE cp_fm_types, ONLY: cp_fm_create,&
42 cp_fm_release,&
43 cp_fm_set_all,&
44 cp_fm_type
45 USE dbcsr_api, ONLY: dbcsr_copy,&
46 dbcsr_get_block_p,&
47 dbcsr_p_type,&
48 dbcsr_set,&
49 dbcsr_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 IF (s_mstruct_changed) CALL qs_efield_integrals(qs_env)
125 IF (dft_control%period_efield%displacement_field) THEN
126 CALL qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
127 ELSE
128 CALL qs_efield_derivatives(qs_env, just_energy, calculate_forces)
129 END IF
130 END IF
131
132 CALL timestop(handle)
133
134 END SUBROUTINE qs_efield_berry_phase
135
136! **************************************************************************************************
137!> \brief ...
138!> \param qs_env ...
139! **************************************************************************************************
140 SUBROUTINE qs_efield_integrals(qs_env)
141
142 TYPE(qs_environment_type), POINTER :: qs_env
143
144 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_integrals'
145
146 INTEGER :: handle, i
147 REAL(dp), DIMENSION(3) :: kvec
148 TYPE(cell_type), POINTER :: cell
149 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: cosmat, matrix_s, sinmat
150 TYPE(dft_control_type), POINTER :: dft_control
151 TYPE(efield_berry_type), POINTER :: efield
152
153 CALL timeset(routinen, handle)
154 cpassert(ASSOCIATED(qs_env))
155
156 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
157 NULLIFY (matrix_s)
158 CALL get_qs_env(qs_env=qs_env, efield=efield, cell=cell, matrix_s=matrix_s)
159 CALL init_efield_matrices(efield)
160 ALLOCATE (cosmat(3), sinmat(3))
161 DO i = 1, 3
162 ALLOCATE (cosmat(i)%matrix, sinmat(i)%matrix)
163
164 CALL dbcsr_copy(cosmat(i)%matrix, matrix_s(1)%matrix, 'COS MAT')
165 CALL dbcsr_copy(sinmat(i)%matrix, matrix_s(1)%matrix, 'SIN MAT')
166 CALL dbcsr_set(cosmat(i)%matrix, 0.0_dp)
167 CALL dbcsr_set(sinmat(i)%matrix, 0.0_dp)
168
169 kvec(:) = twopi*cell%h_inv(i, :)
170 CALL build_berry_moment_matrix(qs_env, cosmat(i)%matrix, sinmat(i)%matrix, kvec)
171 END DO
172 CALL set_efield_matrices(efield=efield, cosmat=cosmat, sinmat=sinmat)
173 CALL set_qs_env(qs_env=qs_env, efield=efield)
174 CALL timestop(handle)
175
176 END SUBROUTINE qs_efield_integrals
177
178! **************************************************************************************************
179!> \brief ...
180!> \param qs_env ...
181!> \param just_energy ...
182!> \param calculate_forces ...
183! **************************************************************************************************
184 SUBROUTINE qs_efield_derivatives(qs_env, just_energy, calculate_forces)
185 TYPE(qs_environment_type), POINTER :: qs_env
186 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
187
188 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_derivatives'
189
190 COMPLEX(dp) :: zdet, zdeta, zi(3)
191 INTEGER :: atom_a, atom_b, handle, i, ia, iatom, icol, idir, ikind, irow, iset, ispin, j, &
192 jatom, jkind, jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, nkind, nmo, &
193 nseta, nsetb, sgfa, sgfb
194 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
195 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
196 npgfb, nsgfa, nsgfb
197 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
198 LOGICAL :: found, uniform, use_virial
199 REAL(dp) :: charge, ci(3), cqi(3), dab, dd, &
200 ener_field, f0, fab, fieldpol(3), &
201 focc, fpolvec(3), hmat(3, 3), occ, &
202 qi(3), ti(3)
203 REAL(dp), DIMENSION(3) :: forcea, forceb, kvec, ra, rab, rb, ria
204 REAL(dp), DIMENSION(:, :), POINTER :: cosab, iblock, rblock, sinab, work
205 REAL(dp), DIMENSION(:, :, :), POINTER :: dcosab, dsinab
206 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
207 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
208 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
209 TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
210 TYPE(cell_type), POINTER :: cell
211 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
212 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
213 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp, mo_derivs_tmp
214 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, op_fm_set, opvec
215 TYPE(cp_fm_type), POINTER :: mo_coeff
216 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
217 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
218 TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
219 TYPE(dft_control_type), POINTER :: dft_control
220 TYPE(efield_berry_type), POINTER :: efield
221 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
222 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
223 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
224 TYPE(mp_para_env_type), POINTER :: para_env
225 TYPE(neighbor_list_iterator_p_type), &
226 DIMENSION(:), POINTER :: nl_iterator
227 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
228 POINTER :: sab_orb
229 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
230 TYPE(qs_energy_type), POINTER :: energy
231 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
232 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
233 TYPE(qs_kind_type), POINTER :: qs_kind
234 TYPE(virial_type), POINTER :: virial
235
236 CALL timeset(routinen, handle)
237
238 NULLIFY (dft_control, cell, particle_set)
239 CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
240 particle_set=particle_set, virial=virial)
241 NULLIFY (qs_kind_set, efield, para_env, sab_orb)
242 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
243 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
244
245 ! calculate stress only if forces requested also
246 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
247 use_virial = use_virial .AND. calculate_forces
248 ! disable stress calculation
249 IF (use_virial) THEN
250 cpabort("Stress tensor for periodic E-field not implemented")
251 END IF
252
253 fieldpol = dft_control%period_efield%polarisation
254 fieldpol = fieldpol/sqrt(dot_product(fieldpol, fieldpol))
255 fieldpol = -fieldpol*dft_control%period_efield%strength
256 hmat = cell%hmat(:, :)/twopi
257 DO idir = 1, 3
258 fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
259 END DO
260
261 ! nuclear contribution
262 natom = SIZE(particle_set)
263 IF (calculate_forces) THEN
264 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
265 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
266 END IF
267 zi(:) = cmplx(1._dp, 0._dp, dp)
268 DO ia = 1, natom
269 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
270 CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
271 ria = particle_set(ia)%r
272 ria = pbc(ria, cell)
273 DO idir = 1, 3
274 kvec(:) = twopi*cell%h_inv(idir, :)
275 dd = sum(kvec(:)*ria(:))
276 zdeta = cmplx(cos(dd), sin(dd), kind=dp)**charge
277 zi(idir) = zi(idir)*zdeta
278 END DO
279 IF (calculate_forces) THEN
280 IF (para_env%mepos == 0) THEN
281 iatom = atom_of_kind(ia)
282 forcea(:) = fieldpol(:)*charge
283 force(ikind)%efield(:, iatom) = force(ikind)%efield(:, iatom) + forcea(:)
284 END IF
285 END IF
286 IF (use_virial) THEN
287 IF (para_env%mepos == 0) &
288 CALL virial_pair_force(virial%pv_virial, 1.0_dp, forcea, ria)
289 END IF
290 END DO
291 qi = aimag(log(zi))
292
293 ! check uniform occupation
294 NULLIFY (mos)
295 CALL get_qs_env(qs_env=qs_env, mos=mos)
296 DO ispin = 1, dft_control%nspins
297 CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
298 IF (.NOT. uniform) THEN
299 cpabort("Berry phase moments for non uniform MOs' occupation numbers not implemented")
300 END IF
301 END DO
302
303 NULLIFY (mo_derivs)
304 CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
305 ! initialize all work matrices needed
306 ALLOCATE (op_fm_set(2, dft_control%nspins))
307 ALLOCATE (opvec(2, dft_control%nspins))
308 ALLOCATE (eigrmat(dft_control%nspins))
309 ALLOCATE (inv_mat(dft_control%nspins))
310 ALLOCATE (inv_work(2, dft_control%nspins))
311 ALLOCATE (mo_derivs_tmp(SIZE(mo_derivs)))
312 ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
313
314 ! Allocate temp matrices for the wavefunction derivatives
315 DO ispin = 1, dft_control%nspins
316 NULLIFY (tmp_fm_struct, mo_coeff)
317 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
318 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
319 ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
320 CALL cp_fm_create(mo_derivs_tmp(ispin), mo_coeff%matrix_struct)
321 CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
322 CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_derivs_tmp(ispin))
323 DO i = 1, SIZE(op_fm_set, 1)
324 CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
325 CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
326 CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
327 END DO
328 CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
329 CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
330 CALL cp_fm_struct_release(tmp_fm_struct)
331 END DO
332 ! temp matrices for force calculation
333 IF (calculate_forces) THEN
334 NULLIFY (matrix_s)
335 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
336 ALLOCATE (tempmat(2, dft_control%nspins))
337 DO ispin = 1, dft_control%nspins
338 ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
339 CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
340 CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
341 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
342 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
343 END DO
344 ! integration
345 CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
346 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab))
347 ALLOCATE (dcosab(ldab, ldab, 3), dsinab(ldab, ldab, 3))
348 lsab = max(ldab, lsab)
349 DO i = 1, 3
350 ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
351 ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
352 END DO
353 END IF
354
355 !Start the MO derivative calculation
356 !loop over all cell vectors
357 DO idir = 1, 3
358 ci(idir) = 0.0_dp
359 zi(idir) = z_zero
360 IF (abs(fpolvec(idir)) .GT. 1.0e-12_dp) THEN
361 cosmat => efield%cosmat(idir)%matrix
362 sinmat => efield%sinmat(idir)%matrix
363 !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
364 !first step S_berry * C and C^T S_berry C
365 DO ispin = 1, dft_control%nspins ! spin
366 IF (mos(ispin)%use_mo_coeff_b) THEN
367 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
368 CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
369 ELSE
370 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
371 mo_coeff_tmp(ispin) = mo_coeff
372 END IF
373 CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
374 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
375 op_fm_set(1, ispin))
376 CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
377 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
378 op_fm_set(2, ispin))
379 END DO
380 !second step invert C^T S_berry C
381 zdet = z_one
382 DO ispin = 1, dft_control%nspins
383 CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
384 CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
385 CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
386 CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
387 zdet = zdet*zdeta
388 END DO
389 zi(idir) = zdet**occ
390 ci(idir) = aimag(log(zdet**occ))
391
392 IF (.NOT. just_energy) THEN
393 !compute the orbital derivative
394 focc = fpolvec(idir)
395 DO ispin = 1, dft_control%nspins
396 inv_work(1, ispin)%local_data(:, :) = real(inv_mat(ispin)%local_data(:, :), dp)
397 inv_work(2, ispin)%local_data(:, :) = aimag(inv_mat(ispin)%local_data(:, :))
398 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
399 CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
400 1.0_dp, mo_derivs_tmp(ispin))
401 CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
402 1.0_dp, mo_derivs_tmp(ispin))
403 END DO
404 END IF
405
406 !compute nuclear forces
407 IF (calculate_forces) THEN
408 nkind = SIZE(qs_kind_set)
409 natom = SIZE(particle_set)
410 kvec(:) = twopi*cell%h_inv(idir, :)
411
412 ! calculate: C [C^T S_berry C]^(-1) C^T
413 ! Store this matrix in DBCSR form (only S overlap blocks)
414 DO ispin = 1, dft_control%nspins
415 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
416 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
417 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
418 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
419 opvec(1, ispin))
420 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
421 opvec(2, ispin))
422 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
423 matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
424 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
425 matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
426 END DO
427
428 ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
429 ALLOCATE (basis_set_list(nkind))
430 DO ikind = 1, nkind
431 qs_kind => qs_kind_set(ikind)
432 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
433 IF (ASSOCIATED(basis_set_a)) THEN
434 basis_set_list(ikind)%gto_basis_set => basis_set_a
435 ELSE
436 NULLIFY (basis_set_list(ikind)%gto_basis_set)
437 END IF
438 END DO
439 !
440 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
441 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
442 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
443 iatom=iatom, jatom=jatom, r=rab)
444 basis_set_a => basis_set_list(ikind)%gto_basis_set
445 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
446 basis_set_b => basis_set_list(jkind)%gto_basis_set
447 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
448 ! basis ikind
449 first_sgfa => basis_set_a%first_sgf
450 la_max => basis_set_a%lmax
451 la_min => basis_set_a%lmin
452 npgfa => basis_set_a%npgf
453 nseta = basis_set_a%nset
454 nsgfa => basis_set_a%nsgf_set
455 rpgfa => basis_set_a%pgf_radius
456 set_radius_a => basis_set_a%set_radius
457 sphi_a => basis_set_a%sphi
458 zeta => basis_set_a%zet
459 ! basis jkind
460 first_sgfb => basis_set_b%first_sgf
461 lb_max => basis_set_b%lmax
462 lb_min => basis_set_b%lmin
463 npgfb => basis_set_b%npgf
464 nsetb = basis_set_b%nset
465 nsgfb => basis_set_b%nsgf_set
466 rpgfb => basis_set_b%pgf_radius
467 set_radius_b => basis_set_b%set_radius
468 sphi_b => basis_set_b%sphi
469 zetb => basis_set_b%zet
470
471 atom_a = atom_of_kind(iatom)
472 atom_b = atom_of_kind(jatom)
473
474 ldsa = SIZE(sphi_a, 1)
475 ldsb = SIZE(sphi_b, 1)
476 ra(:) = pbc(particle_set(iatom)%r(:), cell)
477 rb(:) = ra + rab
478 dab = sqrt(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
479
480 IF (iatom <= jatom) THEN
481 irow = iatom
482 icol = jatom
483 ELSE
484 irow = jatom
485 icol = iatom
486 END IF
487
488 IF (iatom == jatom .AND. dab < 1.e-10_dp) THEN
489 fab = 1.0_dp*occ
490 ELSE
491 fab = 2.0_dp*occ
492 END IF
493
494 DO i = 1, 3
495 dcost(i, 1)%block = 0.0_dp
496 dsint(i, 1)%block = 0.0_dp
497 dcost(i, 2)%block = 0.0_dp
498 dsint(i, 2)%block = 0.0_dp
499 END DO
500
501 DO iset = 1, nseta
502 ncoa = npgfa(iset)*ncoset(la_max(iset))
503 sgfa = first_sgfa(1, iset)
504 DO jset = 1, nsetb
505 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
506 ncob = npgfb(jset)*ncoset(lb_max(jset))
507 sgfb = first_sgfb(1, jset)
508 ! Calculate the primitive integrals (da|b)
509 CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
510 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
511 ra, rb, kvec, cosab, sinab, dcosab, dsinab)
512 DO i = 1, 3
513 CALL contract_all(dcost(i, 1)%block, dsint(i, 1)%block, &
514 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
515 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
516 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
517 END DO
518 ! Calculate the primitive integrals (a|db)
519 CALL cossin(lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
520 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
521 rb, ra, kvec, cosab, sinab, dcosab, dsinab)
522 DO i = 1, 3
523 dcosab(1:ncoa, 1:ncob, i) = transpose(dcosab(1:ncob, 1:ncoa, i))
524 dsinab(1:ncoa, 1:ncob, i) = transpose(dsinab(1:ncob, 1:ncoa, i))
525 CALL contract_all(dcost(i, 2)%block, dsint(i, 2)%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 END DO
531 END DO
532 forcea = 0.0_dp
533 forceb = 0.0_dp
534 DO ispin = 1, dft_control%nspins
535 NULLIFY (rblock, iblock)
536 CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
537 row=irow, col=icol, block=rblock, found=found)
538 cpassert(found)
539 CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
540 row=irow, col=icol, block=iblock, found=found)
541 cpassert(found)
542 n1 = SIZE(rblock, 1)
543 n2 = SIZE(rblock, 2)
544 cpassert(SIZE(iblock, 1) == n1)
545 cpassert(SIZE(iblock, 2) == n2)
546 cpassert(lsab >= n1)
547 cpassert(lsab >= n2)
548 IF (iatom <= jatom) THEN
549 DO i = 1, 3
550 forcea(i) = forcea(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
551 - sum(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
552 forceb(i) = forceb(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
553 - sum(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
554 END DO
555 ELSE
556 DO i = 1, 3
557 forcea(i) = forcea(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
558 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
559 forceb(i) = forceb(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
560 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
561 END DO
562 END IF
563 END DO
564 force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fab*fpolvec(idir)*forcea(1:3)
565 force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fab*fpolvec(idir)*forceb(1:3)
566 IF (use_virial) THEN
567 f0 = -fab*fpolvec(idir)
568 CALL virial_pair_force(virial%pv_virial, f0, forcea, ra)
569 CALL virial_pair_force(virial%pv_virial, f0, forceb, rb)
570 END IF
571
572 END DO
573 CALL neighbor_list_iterator_release(nl_iterator)
574 DEALLOCATE (basis_set_list)
575
576 END IF
577 END IF
578 END DO
579
580 ! Energy
581 ener_field = 0.0_dp
582 ti = 0.0_dp
583 DO idir = 1, 3
584 ! make sure the total normalized polarization is within [-1:1]
585 cqi(idir) = qi(idir) + ci(idir)
586 IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
587 IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
588 ! now check for log branch
589 IF (abs(efield%polarisation(idir) - cqi(idir)) > pi) THEN
590 ti(idir) = (efield%polarisation(idir) - cqi(idir))/pi
591 DO i = 1, 10
592 cqi(idir) = cqi(idir) + sign(1.0_dp, ti(idir))*twopi
593 IF (abs(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
594 END DO
595 END IF
596 ener_field = ener_field + fpolvec(idir)*cqi(idir)
597 END DO
598
599 ! update the references
600 IF (calculate_forces) THEN
601 ! check for smoothness of energy surface
602 IF (abs(efield%field_energy - ener_field) > pi*abs(sum(fpolvec))) THEN
603 cpwarn("Large change of e-field energy detected. Correct for non-smooth energy surface")
604 END IF
605 efield%field_energy = ener_field
606 efield%polarisation(:) = cqi(:)
607 END IF
608 energy%efield = ener_field
609
610 IF (.NOT. just_energy) THEN
611 ! Add the result to mo_derivativs
612 DO ispin = 1, dft_control%nspins
613 CALL copy_fm_to_dbcsr(mo_derivs_tmp(ispin), mo_derivs(ispin)%matrix)
614 END DO
615 IF (use_virial) THEN
616 ti = 0.0_dp
617 DO i = 1, 3
618 DO j = 1, 3
619 ti(j) = ti(j) + hmat(j, i)*cqi(i)
620 END DO
621 END DO
622 DO i = 1, 3
623 DO j = 1, 3
624 virial%pv_virial(i, j) = virial%pv_virial(i, j) - fieldpol(i)*ti(j)
625 END DO
626 END DO
627 END IF
628 END IF
629
630 DO ispin = 1, dft_control%nspins
631 CALL cp_cfm_release(eigrmat(ispin))
632 CALL cp_cfm_release(inv_mat(ispin))
633 CALL cp_fm_release(mo_derivs_tmp(ispin))
634 IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
635 DO i = 1, SIZE(op_fm_set, 1)
636 CALL cp_fm_release(opvec(i, ispin))
637 CALL cp_fm_release(op_fm_set(i, ispin))
638 CALL cp_fm_release(inv_work(i, ispin))
639 END DO
640 END DO
641 DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
642 DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
643
644 IF (calculate_forces) THEN
645 DO ikind = 1, SIZE(atomic_kind_set)
646 CALL para_env%sum(force(ikind)%efield)
647 END DO
648 DEALLOCATE (cosab, sinab, work, dcosab, dsinab)
649 DO i = 1, 3
650 DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
651 DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
652 END DO
653 CALL dbcsr_deallocate_matrix_set(tempmat)
654 END IF
655 CALL timestop(handle)
656
657 END SUBROUTINE qs_efield_derivatives
658
659! **************************************************************************************************
660!> \brief ...
661!> \param qs_env ...
662!> \param just_energy ...
663!> \param calculate_forces ...
664! **************************************************************************************************
665 SUBROUTINE qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
666 TYPE(qs_environment_type), POINTER :: qs_env
667 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
668
669 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_dispfield_derivatives'
670
671 COMPLEX(dp) :: zdet, zdeta, zi(3)
672 INTEGER :: handle, i, ia, iatom, icol, idir, ikind, iodeb, irow, iset, ispin, jatom, jkind, &
673 jset, ldab, ldsa, ldsb, lsab, n1, n2, nao, natom, ncoa, ncob, nkind, nmo, nseta, nsetb, &
674 sgfa, sgfb
675 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
676 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
677 npgfb, nsgfa, nsgfb
678 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
679 LOGICAL :: found, uniform, use_virial
680 REAL(dp) :: charge, ci(3), cqi(3), dab, dd, di(3), &
681 ener_field, fab, fieldpol(3), focc, &
682 hmat(3, 3), occ, omega, qi(3), &
683 rlog(3), zlog(3)
684 REAL(dp), DIMENSION(3) :: dfilter, forcea, forceb, kvec, ra, rab, &
685 rb, ria
686 REAL(dp), DIMENSION(:, :), POINTER :: cosab, iblock, rblock, sinab, work
687 REAL(dp), DIMENSION(:, :, :), POINTER :: dcosab, dsinab, force_tmp
688 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
689 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
690 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
691 TYPE(block_p_type), DIMENSION(3, 2) :: dcost, dsint
692 TYPE(cell_type), POINTER :: cell
693 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: eigrmat, inv_mat
694 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
695 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff_tmp
696 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: inv_work, mo_derivs_tmp, op_fm_set, opvec
697 TYPE(cp_fm_type), POINTER :: mo_coeff
698 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, mo_derivs
699 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: tempmat
700 TYPE(dbcsr_type), POINTER :: cosmat, mo_coeff_b, sinmat
701 TYPE(dft_control_type), POINTER :: dft_control
702 TYPE(efield_berry_type), POINTER :: efield
703 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
704 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
705 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
706 TYPE(mp_para_env_type), POINTER :: para_env
707 TYPE(neighbor_list_iterator_p_type), &
708 DIMENSION(:), POINTER :: nl_iterator
709 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
710 POINTER :: sab_orb
711 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
712 TYPE(qs_energy_type), POINTER :: energy
713 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
714 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
715 TYPE(qs_kind_type), POINTER :: qs_kind
716 TYPE(virial_type), POINTER :: virial
717
718 CALL timeset(routinen, handle)
719
720 NULLIFY (dft_control, cell, particle_set)
721 CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, &
722 particle_set=particle_set, virial=virial)
723 NULLIFY (qs_kind_set, efield, para_env, sab_orb)
724 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
725 efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
726
727 ! calculate stress only if forces requested also
728 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
729 use_virial = use_virial .AND. calculate_forces
730 ! disable stress calculation
731 IF (use_virial) THEN
732 cpabort("Stress tensor for periodic D-field not implemented")
733 END IF
734
735 dfilter(1:3) = dft_control%period_efield%d_filter(1:3)
736
737 fieldpol = dft_control%period_efield%polarisation
738 fieldpol = fieldpol/sqrt(dot_product(fieldpol, fieldpol))
739 fieldpol = fieldpol*dft_control%period_efield%strength
740
741 omega = cell%deth
742 hmat = cell%hmat(:, :)/(twopi*omega)
743
744 ! nuclear contribution to polarization
745 natom = SIZE(particle_set)
746 IF (calculate_forces) THEN
747 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
748 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
749 ALLOCATE (force_tmp(natom, 3, 3))
750 force_tmp = 0.0_dp
751 END IF
752 zi(:) = cmplx(1._dp, 0._dp, dp)
753 DO ia = 1, natom
754 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
755 CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
756 ria = particle_set(ia)%r
757 ria = pbc(ria, cell)
758 DO idir = 1, 3
759 kvec(:) = twopi*cell%h_inv(idir, :)
760 dd = sum(kvec(:)*ria(:))
761 zdeta = cmplx(cos(dd), sin(dd), kind=dp)**charge
762 zi(idir) = zi(idir)*zdeta
763 END DO
764 IF (calculate_forces) THEN
765 IF (para_env%mepos == 0) THEN
766 DO i = 1, 3
767 force_tmp(ia, i, i) = force_tmp(ia, i, i) + charge/omega
768 END DO
769 END IF
770 END IF
771 END DO
772 rlog = aimag(log(zi))
773
774 ! check uniform occupation
775 NULLIFY (mos)
776 CALL get_qs_env(qs_env=qs_env, mos=mos)
777 DO ispin = 1, dft_control%nspins
778 CALL get_mo_set(mo_set=mos(ispin), maxocc=occ, uniform_occupation=uniform)
779 IF (.NOT. uniform) THEN
780 cpabort("Berry phase moments for non uniform MO occupation numbers not implemented")
781 END IF
782 END DO
783
784 ! initialize all work matrices needed
785 NULLIFY (mo_derivs)
786 CALL get_qs_env(qs_env=qs_env, mo_derivs=mo_derivs)
787 ALLOCATE (op_fm_set(2, dft_control%nspins))
788 ALLOCATE (opvec(2, dft_control%nspins))
789 ALLOCATE (eigrmat(dft_control%nspins))
790 ALLOCATE (inv_mat(dft_control%nspins))
791 ALLOCATE (inv_work(2, dft_control%nspins))
792 ALLOCATE (mo_derivs_tmp(3, SIZE(mo_derivs)))
793 ALLOCATE (mo_coeff_tmp(SIZE(mo_derivs)))
794
795 ! Allocate temp matrices for the wavefunction derivatives
796 DO ispin = 1, dft_control%nspins
797 NULLIFY (tmp_fm_struct, mo_coeff)
798 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
799 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
800 ncol_global=nmo, para_env=para_env, context=mo_coeff%matrix_struct%context)
801 CALL cp_fm_create(mo_coeff_tmp(ispin), mo_coeff%matrix_struct)
802 DO i = 1, 3
803 CALL cp_fm_create(mo_derivs_tmp(i, ispin), mo_coeff%matrix_struct)
804 CALL cp_fm_set_all(matrix=mo_derivs_tmp(i, ispin), alpha=0.0_dp)
805 END DO
806 DO i = 1, SIZE(op_fm_set, 1)
807 CALL cp_fm_create(opvec(i, ispin), mo_coeff%matrix_struct)
808 CALL cp_fm_create(op_fm_set(i, ispin), tmp_fm_struct)
809 CALL cp_fm_create(inv_work(i, ispin), op_fm_set(i, ispin)%matrix_struct)
810 END DO
811 CALL cp_cfm_create(eigrmat(ispin), op_fm_set(1, ispin)%matrix_struct)
812 CALL cp_cfm_create(inv_mat(ispin), op_fm_set(1, ispin)%matrix_struct)
813 CALL cp_fm_struct_release(tmp_fm_struct)
814 END DO
815 ! temp matrices for force calculation
816 IF (calculate_forces) THEN
817 NULLIFY (matrix_s)
818 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
819 ALLOCATE (tempmat(2, dft_control%nspins))
820 DO ispin = 1, dft_control%nspins
821 ALLOCATE (tempmat(1, ispin)%matrix, tempmat(2, ispin)%matrix)
822 CALL dbcsr_copy(tempmat(1, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
823 CALL dbcsr_copy(tempmat(2, ispin)%matrix, matrix_s(1)%matrix, 'TEMPMAT')
824 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
825 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
826 END DO
827 ! integration
828 CALL get_qs_kind_set(qs_kind_set, maxco=ldab, maxsgf=lsab)
829 ALLOCATE (cosab(ldab, ldab), sinab(ldab, ldab), work(ldab, ldab))
830 ALLOCATE (dcosab(ldab, ldab, 3), dsinab(ldab, ldab, 3))
831 lsab = max(lsab, ldab)
832 DO i = 1, 3
833 ALLOCATE (dcost(i, 1)%block(lsab, lsab), dsint(i, 1)%block(lsab, lsab))
834 ALLOCATE (dcost(i, 2)%block(lsab, lsab), dsint(i, 2)%block(lsab, lsab))
835 END DO
836 END IF
837
838 !Start the MO derivative calculation
839 !loop over all cell vectors
840 DO idir = 1, 3
841 zi(idir) = z_zero
842 cosmat => efield%cosmat(idir)%matrix
843 sinmat => efield%sinmat(idir)%matrix
844 !evaluate the expression needed for the derivative (S_berry * C and [C^T S_berry C]^-1)
845 !first step S_berry * C and C^T S_berry C
846 DO ispin = 1, dft_control%nspins ! spin
847 IF (mos(ispin)%use_mo_coeff_b) THEN
848 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff_b=mo_coeff_b, nmo=nmo)
849 CALL copy_dbcsr_to_fm(mo_coeff_b, mo_coeff_tmp(ispin))
850 ELSE
851 CALL get_mo_set(mo_set=mos(ispin), nao=nao, mo_coeff=mo_coeff, nmo=nmo)
852 mo_coeff_tmp(ispin) = mo_coeff
853 END IF
854 CALL cp_dbcsr_sm_fm_multiply(cosmat, mo_coeff_tmp(ispin), opvec(1, ispin), ncol=nmo)
855 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(1, ispin), 0.0_dp, &
856 op_fm_set(1, ispin))
857 CALL cp_dbcsr_sm_fm_multiply(sinmat, mo_coeff_tmp(ispin), opvec(2, ispin), ncol=nmo)
858 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, mo_coeff_tmp(ispin), opvec(2, ispin), 0.0_dp, &
859 op_fm_set(2, ispin))
860 END DO
861 !second step invert C^T S_berry C
862 zdet = z_one
863 DO ispin = 1, dft_control%nspins
864 CALL cp_cfm_scale_and_add_fm(z_zero, eigrmat(ispin), z_one, op_fm_set(1, ispin))
865 CALL cp_cfm_scale_and_add_fm(z_one, eigrmat(ispin), -gaussi, op_fm_set(2, ispin))
866 CALL cp_cfm_set_all(inv_mat(ispin), z_zero, z_one)
867 CALL cp_cfm_solve(eigrmat(ispin), inv_mat(ispin), zdeta)
868 zdet = zdet*zdeta
869 END DO
870 zi(idir) = zdet**occ
871 zlog(idir) = aimag(log(zi(idir)))
872
873 IF (.NOT. just_energy) THEN
874 !compute the orbital derivative
875 DO ispin = 1, dft_control%nspins
876 inv_work(1, ispin)%local_data(:, :) = real(inv_mat(ispin)%local_data(:, :), dp)
877 inv_work(2, ispin)%local_data(:, :) = aimag(inv_mat(ispin)%local_data(:, :))
878 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
879 DO i = 1, 3
880 focc = hmat(idir, i)
881 CALL parallel_gemm("N", "N", nao, nmo, nmo, focc, opvec(1, ispin), inv_work(2, ispin), &
882 1.0_dp, mo_derivs_tmp(idir, ispin))
883 CALL parallel_gemm("N", "N", nao, nmo, nmo, -focc, opvec(2, ispin), inv_work(1, ispin), &
884 1.0_dp, mo_derivs_tmp(idir, ispin))
885 END DO
886 END DO
887 END IF
888
889 !compute nuclear forces
890 IF (calculate_forces) THEN
891 nkind = SIZE(qs_kind_set)
892 natom = SIZE(particle_set)
893 kvec(:) = twopi*cell%h_inv(idir, :)
894
895 ! calculate: C [C^T S_berry C]^(-1) C^T
896 ! Store this matrix in DBCSR form (only S overlap blocks)
897 DO ispin = 1, dft_control%nspins
898 CALL dbcsr_set(tempmat(1, ispin)%matrix, 0.0_dp)
899 CALL dbcsr_set(tempmat(2, ispin)%matrix, 0.0_dp)
900 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
901 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(1, ispin), 0.0_dp, &
902 opvec(1, ispin))
903 CALL parallel_gemm("N", "N", nao, nmo, nmo, 1.0_dp, mo_coeff_tmp(ispin), inv_work(2, ispin), 0.0_dp, &
904 opvec(2, ispin))
905 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(1, ispin)%matrix, &
906 matrix_v=opvec(1, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
907 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=tempmat(2, ispin)%matrix, &
908 matrix_v=opvec(2, ispin), matrix_g=mo_coeff_tmp(ispin), ncol=nmo)
909 END DO
910
911 ! Calculation of derivative integrals (da|eikr|b) and (a|eikr|db)
912 ALLOCATE (basis_set_list(nkind))
913 DO ikind = 1, nkind
914 qs_kind => qs_kind_set(ikind)
915 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
916 IF (ASSOCIATED(basis_set_a)) THEN
917 basis_set_list(ikind)%gto_basis_set => basis_set_a
918 ELSE
919 NULLIFY (basis_set_list(ikind)%gto_basis_set)
920 END IF
921 END DO
922 !
923 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
924 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
925 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
926 iatom=iatom, jatom=jatom, r=rab)
927 basis_set_a => basis_set_list(ikind)%gto_basis_set
928 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
929 basis_set_b => basis_set_list(jkind)%gto_basis_set
930 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
931 ! basis ikind
932 first_sgfa => basis_set_a%first_sgf
933 la_max => basis_set_a%lmax
934 la_min => basis_set_a%lmin
935 npgfa => basis_set_a%npgf
936 nseta = basis_set_a%nset
937 nsgfa => basis_set_a%nsgf_set
938 rpgfa => basis_set_a%pgf_radius
939 set_radius_a => basis_set_a%set_radius
940 sphi_a => basis_set_a%sphi
941 zeta => basis_set_a%zet
942 ! basis jkind
943 first_sgfb => basis_set_b%first_sgf
944 lb_max => basis_set_b%lmax
945 lb_min => basis_set_b%lmin
946 npgfb => basis_set_b%npgf
947 nsetb = basis_set_b%nset
948 nsgfb => basis_set_b%nsgf_set
949 rpgfb => basis_set_b%pgf_radius
950 set_radius_b => basis_set_b%set_radius
951 sphi_b => basis_set_b%sphi
952 zetb => basis_set_b%zet
953
954 ldsa = SIZE(sphi_a, 1)
955 ldsb = SIZE(sphi_b, 1)
956 ra(:) = pbc(particle_set(iatom)%r(:), cell)
957 rb(:) = ra + rab
958 dab = sqrt(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
959
960 IF (iatom <= jatom) THEN
961 irow = iatom
962 icol = jatom
963 ELSE
964 irow = jatom
965 icol = iatom
966 END IF
967
968 IF (iatom == jatom .AND. dab < 1.e-10_dp) THEN
969 fab = 1.0_dp*occ
970 ELSE
971 fab = 2.0_dp*occ
972 END IF
973
974 DO i = 1, 3
975 dcost(i, 1)%block = 0.0_dp
976 dsint(i, 1)%block = 0.0_dp
977 dcost(i, 2)%block = 0.0_dp
978 dsint(i, 2)%block = 0.0_dp
979 END DO
980
981 DO iset = 1, nseta
982 ncoa = npgfa(iset)*ncoset(la_max(iset))
983 sgfa = first_sgfa(1, iset)
984 DO jset = 1, nsetb
985 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
986 ncob = npgfb(jset)*ncoset(lb_max(jset))
987 sgfb = first_sgfb(1, jset)
988 ! Calculate the primitive integrals (da|b)
989 CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
990 lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
991 ra, rb, kvec, cosab, sinab, dcosab, dsinab)
992 DO i = 1, 3
993 CALL contract_all(dcost(i, 1)%block, dsint(i, 1)%block, &
994 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
995 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
996 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
997 END DO
998 ! Calculate the primitive integrals (a|db)
999 CALL cossin(lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
1000 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
1001 rb, ra, kvec, cosab, sinab, dcosab, dsinab)
1002 DO i = 1, 3
1003 dcosab(1:ncoa, 1:ncob, i) = transpose(dcosab(1:ncob, 1:ncoa, i))
1004 dsinab(1:ncoa, 1:ncob, i) = transpose(dsinab(1:ncob, 1:ncoa, i))
1005 CALL contract_all(dcost(i, 2)%block, dsint(i, 2)%block, &
1006 ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
1007 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
1008 dcosab(:, :, i), dsinab(:, :, i), ldab, work, ldab)
1009 END DO
1010 END DO
1011 END DO
1012 forcea = 0.0_dp
1013 forceb = 0.0_dp
1014 DO ispin = 1, dft_control%nspins
1015 NULLIFY (rblock, iblock)
1016 CALL dbcsr_get_block_p(matrix=tempmat(1, ispin)%matrix, &
1017 row=irow, col=icol, block=rblock, found=found)
1018 cpassert(found)
1019 CALL dbcsr_get_block_p(matrix=tempmat(2, ispin)%matrix, &
1020 row=irow, col=icol, block=iblock, found=found)
1021 cpassert(found)
1022 n1 = SIZE(rblock, 1)
1023 n2 = SIZE(rblock, 2)
1024 cpassert(SIZE(iblock, 1) == n1)
1025 cpassert(SIZE(iblock, 2) == n2)
1026 cpassert(lsab >= n1)
1027 cpassert(lsab >= n2)
1028 IF (iatom <= jatom) THEN
1029 DO i = 1, 3
1030 forcea(i) = forcea(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 1)%block(1:n1, 1:n2)) &
1031 - sum(iblock(1:n1, 1:n2)*dcost(i, 1)%block(1:n1, 1:n2))
1032 forceb(i) = forceb(i) + sum(rblock(1:n1, 1:n2)*dsint(i, 2)%block(1:n1, 1:n2)) &
1033 - sum(iblock(1:n1, 1:n2)*dcost(i, 2)%block(1:n1, 1:n2))
1034 END DO
1035 ELSE
1036 DO i = 1, 3
1037 forcea(i) = forcea(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 1)%block(1:n2, 1:n1)) &
1038 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 1)%block(1:n2, 1:n1))
1039 forceb(i) = forceb(i) + sum(transpose(rblock(1:n1, 1:n2))*dsint(i, 2)%block(1:n2, 1:n1)) &
1040 - sum(transpose(iblock(1:n1, 1:n2))*dcost(i, 2)%block(1:n2, 1:n1))
1041 END DO
1042 END IF
1043 END DO
1044 DO i = 1, 3
1045 force_tmp(iatom, :, i) = force_tmp(iatom, :, i) - fab*hmat(i, idir)*forcea(:)
1046 force_tmp(jatom, :, i) = force_tmp(jatom, :, i) - fab*hmat(i, idir)*forceb(:)
1047 END DO
1048 END DO
1049 CALL neighbor_list_iterator_release(nl_iterator)
1050 DEALLOCATE (basis_set_list)
1051 END IF
1052 END DO
1053
1054 ! make sure the total normalized polarization is within [-1:1]
1055 DO idir = 1, 3
1056 cqi(idir) = rlog(idir) + zlog(idir)
1057 IF (cqi(idir) > pi) cqi(idir) = cqi(idir) - twopi
1058 IF (cqi(idir) < -pi) cqi(idir) = cqi(idir) + twopi
1059 ! now check for log branch
1060 IF (calculate_forces) THEN
1061 IF (abs(efield%polarisation(idir) - cqi(idir)) > pi) THEN
1062 di(idir) = (efield%polarisation(idir) - cqi(idir))/pi
1063 DO i = 1, 10
1064 cqi(idir) = cqi(idir) + sign(1.0_dp, di(idir))*twopi
1065 IF (abs(efield%polarisation(idir) - cqi(idir)) < pi) EXIT
1066 END DO
1067 END IF
1068 END IF
1069 END DO
1070 DO idir = 1, 3
1071 qi(idir) = 0.0_dp
1072 ci(idir) = 0.0_dp
1073 DO i = 1, 3
1074 ci(idir) = ci(idir) + hmat(idir, i)*cqi(i)
1075 END DO
1076 END DO
1077
1078 ! update the references
1079 IF (calculate_forces) THEN
1080 ener_field = sum(ci)
1081 ! check for smoothness of energy surface
1082 IF (abs(efield%field_energy - ener_field) > pi*abs(sum(hmat))) THEN
1083 cpwarn("Large change of e-field energy detected. Correct for non-smooth energy surface")
1084 END IF
1085 efield%field_energy = ener_field
1086 efield%polarisation(:) = cqi(:)
1087 END IF
1088
1089 ! Energy
1090 ener_field = 0.0_dp
1091 DO i = 1, 3
1092 ener_field = ener_field + dfilter(i)*(fieldpol(i) - 2._dp*twopi*ci(i))**2
1093 END DO
1094 energy%efield = 0.25_dp*omega/twopi*ener_field
1095
1096 ! debugging output
1097 IF (para_env%is_source()) THEN
1098 iodeb = -1
1099 IF (iodeb > 0) THEN
1100 WRITE (iodeb, '(A,T61,F20.10)') " Polarisation Quantum: ", 2._dp*twopi*twopi*hmat(3, 3)
1101 WRITE (iodeb, '(A,T21,3F20.10)') " Polarisation: ", 2._dp*twopi*ci(1:3)
1102 WRITE (iodeb, '(A,T21,3F20.10)') " Displacement: ", fieldpol(1:3)
1103 WRITE (iodeb, '(A,T21,3F20.10)') " E-Field: ", ((fieldpol(i) - 2._dp*twopi*ci(i)), i=1, 3)
1104 WRITE (iodeb, '(A,T61,F20.10)') " Disp Free Energy:", energy%efield
1105 END IF
1106 END IF
1107
1108 IF (.NOT. just_energy) THEN
1109 DO i = 1, 3
1110 di(i) = -omega*(fieldpol(i) - 2._dp*twopi*ci(i))*dfilter(i)
1111 END DO
1112 ! Add the result to mo_derivativs
1113 DO ispin = 1, dft_control%nspins
1114 CALL copy_dbcsr_to_fm(mo_derivs(ispin)%matrix, mo_coeff_tmp(ispin))
1115 DO idir = 1, 3
1116 CALL cp_fm_scale_and_add(1.0_dp, mo_coeff_tmp(ispin), di(idir), &
1117 mo_derivs_tmp(idir, ispin))
1118 END DO
1119 END DO
1120 DO ispin = 1, dft_control%nspins
1121 CALL copy_fm_to_dbcsr(mo_coeff_tmp(ispin), mo_derivs(ispin)%matrix)
1122 END DO
1123 END IF
1124
1125 IF (calculate_forces) THEN
1126 DO i = 1, 3
1127 DO ia = 1, natom
1128 CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
1129 iatom = atom_of_kind(ia)
1130 force(ikind)%efield(1:3, iatom) = force(ikind)%efield(1:3, iatom) + di(i)*force_tmp(ia, 1:3, i)
1131 END DO
1132 END DO
1133 END IF
1134
1135 DO ispin = 1, dft_control%nspins
1136 CALL cp_cfm_release(eigrmat(ispin))
1137 CALL cp_cfm_release(inv_mat(ispin))
1138 IF (mos(ispin)%use_mo_coeff_b) CALL cp_fm_release(mo_coeff_tmp(ispin))
1139 DO i = 1, 3
1140 CALL cp_fm_release(mo_derivs_tmp(i, ispin))
1141 END DO
1142 DO i = 1, SIZE(op_fm_set, 1)
1143 CALL cp_fm_release(opvec(i, ispin))
1144 CALL cp_fm_release(op_fm_set(i, ispin))
1145 CALL cp_fm_release(inv_work(i, ispin))
1146 END DO
1147 END DO
1148 DEALLOCATE (inv_mat, inv_work, op_fm_set, opvec, eigrmat)
1149 DEALLOCATE (mo_coeff_tmp, mo_derivs_tmp)
1150
1151 IF (calculate_forces) THEN
1152 DO ikind = 1, SIZE(atomic_kind_set)
1153 CALL para_env%sum(force(ikind)%efield)
1154 END DO
1155 DEALLOCATE (force_tmp)
1156 DEALLOCATE (cosab, sinab, work, dcosab, dsinab)
1157 DO i = 1, 3
1158 DEALLOCATE (dcost(i, 1)%block, dsint(i, 1)%block)
1159 DEALLOCATE (dcost(i, 2)%block, dsint(i, 2)%block)
1160 END DO
1161 CALL dbcsr_deallocate_matrix_set(tempmat)
1162 END IF
1163 CALL timestop(handle)
1164
1165 END SUBROUTINE qs_dispfield_derivatives
1166
1167! **************************************************************************************************
1168!> \brief ...
1169!> \param cos_block ...
1170!> \param sin_block ...
1171!> \param ncoa ...
1172!> \param nsgfa ...
1173!> \param sgfa ...
1174!> \param sphi_a ...
1175!> \param ldsa ...
1176!> \param ncob ...
1177!> \param nsgfb ...
1178!> \param sgfb ...
1179!> \param sphi_b ...
1180!> \param ldsb ...
1181!> \param cosab ...
1182!> \param sinab ...
1183!> \param ldab ...
1184!> \param work ...
1185!> \param ldwork ...
1186! **************************************************************************************************
1187 SUBROUTINE contract_all(cos_block, sin_block, &
1188 ncoa, nsgfa, sgfa, sphi_a, ldsa, &
1189 ncob, nsgfb, sgfb, sphi_b, ldsb, &
1190 cosab, sinab, ldab, work, ldwork)
1191
1192 REAL(dp), DIMENSION(:, :), POINTER :: cos_block, sin_block
1193 INTEGER, INTENT(IN) :: ncoa, nsgfa, sgfa
1194 REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_a
1195 INTEGER, INTENT(IN) :: ldsa, ncob, nsgfb, sgfb
1196 REAL(dp), DIMENSION(:, :), INTENT(IN) :: sphi_b
1197 INTEGER, INTENT(IN) :: ldsb
1198 REAL(dp), DIMENSION(:, :), INTENT(IN) :: cosab, sinab
1199 INTEGER, INTENT(IN) :: ldab
1200 REAL(dp), DIMENSION(:, :) :: work
1201 INTEGER, INTENT(IN) :: ldwork
1202
1203! Calculate cosine
1204
1205 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, cosab(1, 1), ldab, &
1206 sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1207
1208 CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1209 work(1, 1), ldwork, 1.0_dp, cos_block(sgfa, sgfb), SIZE(cos_block, 1))
1210
1211 ! Calculate sine
1212 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, sinab(1, 1), ldab, &
1213 sphi_b(1, sgfb), ldsb, 0.0_dp, work(1, 1), ldwork)
1214
1215 CALL dgemm("T", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a(1, sgfa), ldsa, &
1216 work(1, 1), ldwork, 1.0_dp, sin_block(sgfa, sgfb), SIZE(sin_block, 1))
1217
1218 END SUBROUTINE contract_all
1219
1220END 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:195
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
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:748
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:355
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:159
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:179
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_dbcsr_operations::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:887
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
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::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, 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, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_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:1336
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:139
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
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:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:215
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