Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Calculation of Overlap and Hamiltonian matrices in DFTB
10 : !> \author JGH
11 : ! **************************************************************************************************
12 : MODULE qs_dftb_matrices
13 : USE atomic_kind_types, ONLY: atomic_kind_type,&
14 : get_atomic_kind,&
15 : get_atomic_kind_set
16 : USE atprop_types, ONLY: atprop_array_init,&
17 : atprop_type
18 : USE block_p_types, ONLY: block_p_type
19 : USE cp_control_types, ONLY: dft_control_type,&
20 : dftb_control_type
21 : USE cp_dbcsr_api, ONLY: &
22 : dbcsr_add, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, &
23 : dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_multiply, dbcsr_p_type, &
24 : dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric
25 : USE cp_dbcsr_contrib, ONLY: dbcsr_dot
26 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 : USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
28 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
29 : USE cp_log_handling, ONLY: cp_get_default_logger,&
30 : cp_logger_type
31 : USE cp_output_handling, ONLY: cp_p_file,&
32 : cp_print_key_finished_output,&
33 : cp_print_key_should_output,&
34 : cp_print_key_unit_nr
35 : USE efield_tb_methods, ONLY: efield_tb_matrix
36 : USE input_constants, ONLY: tblite_scc_mixer_auto
37 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
38 : section_vals_type,&
39 : section_vals_val_get
40 : USE kinds, ONLY: default_string_length,&
41 : dp
42 : USE kpoint_types, ONLY: get_kpoint_info,&
43 : kpoint_type
44 : USE message_passing, ONLY: mp_para_env_type
45 : USE mulliken, ONLY: mulliken_charges
46 : USE particle_methods, ONLY: get_particle_set
47 : USE particle_types, ONLY: particle_type
48 : USE qs_charge_mixing, ONLY: charge_mixing
49 : USE qs_dftb_coulomb, ONLY: build_dftb_coulomb
50 : USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
51 : qs_dftb_pairpot_type
52 : USE qs_dftb_utils, ONLY: compute_block_sk,&
53 : get_dftb_atom_param,&
54 : iptr,&
55 : urep_egr
56 : USE qs_energy_types, ONLY: qs_energy_type
57 : USE qs_environment_types, ONLY: get_qs_env,&
58 : qs_environment_type
59 : USE qs_force_types, ONLY: qs_force_type
60 : USE qs_kind_types, ONLY: get_qs_kind,&
61 : get_qs_kind_set,&
62 : qs_kind_type
63 : USE qs_ks_types, ONLY: get_ks_env,&
64 : qs_ks_env_type,&
65 : set_ks_env
66 : USE qs_mo_types, ONLY: get_mo_set,&
67 : mo_set_type
68 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
69 : neighbor_list_iterate,&
70 : neighbor_list_iterator_create,&
71 : neighbor_list_iterator_p_type,&
72 : neighbor_list_iterator_release,&
73 : neighbor_list_set_p_type
74 : USE qs_rho_types, ONLY: qs_rho_get,&
75 : qs_rho_type
76 : USE qs_scf_types, ONLY: qs_scf_env_type
77 : USE virial_methods, ONLY: virial_pair_force
78 : USE virial_types, ONLY: virial_type
79 : #include "./base/base_uses.f90"
80 :
81 : IMPLICIT NONE
82 :
83 : INTEGER, DIMENSION(16), PARAMETER :: orbptr = [0, 1, 1, 1, &
84 : 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3]
85 :
86 : PRIVATE
87 :
88 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dftb_matrices'
89 : REAL(KIND=dp), PARAMETER, PRIVATE :: dftb_fd_deriv_step = 1.0e-3_dp
90 :
91 : PUBLIC :: build_dftb_matrices, build_dftb_ks_matrix, build_dftb_overlap
92 :
93 : CONTAINS
94 :
95 : ! **************************************************************************************************
96 : !> \brief ...
97 : !> \param qs_env ...
98 : !> \param para_env ...
99 : !> \param calculate_forces ...
100 : ! **************************************************************************************************
101 3246 : SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces)
102 :
103 : TYPE(qs_environment_type), POINTER :: qs_env
104 : TYPE(mp_para_env_type), POINTER :: para_env
105 : LOGICAL, INTENT(IN) :: calculate_forces
106 :
107 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dftb_matrices'
108 :
109 : INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
110 : jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natorb_a, natorb_b, &
111 : nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
112 3246 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
113 : INTEGER, DIMENSION(3) :: cell
114 3246 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
115 : LOGICAL :: defined, found, omit_headers, use_virial
116 : REAL(KIND=dp) :: ddr, dgrd, dr, erep, erepij, f0, foab, &
117 : fow, s_cut, urep_cut
118 : REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b, skself
119 : REAL(KIND=dp), DIMENSION(10) :: urep
120 : REAL(KIND=dp), DIMENSION(2) :: surr
121 : REAL(KIND=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
122 : srep
123 6492 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
124 3246 : fmatji, pblock, sblock, scoeff, &
125 3246 : smatij, smatji, spxr, wblock
126 3246 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
127 : TYPE(atprop_type), POINTER :: atprop
128 12984 : TYPE(block_p_type), DIMENSION(2:4) :: dsblocks
129 : TYPE(cp_logger_type), POINTER :: logger
130 3246 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w
131 : TYPE(dft_control_type), POINTER :: dft_control
132 : TYPE(dftb_control_type), POINTER :: dftb_control
133 : TYPE(kpoint_type), POINTER :: kpoints
134 : TYPE(neighbor_list_iterator_p_type), &
135 3246 : DIMENSION(:), POINTER :: nl_iterator
136 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
137 3246 : POINTER :: sab_orb
138 3246 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
139 : TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
140 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
141 3246 : POINTER :: dftb_potential
142 : TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
143 : TYPE(qs_energy_type), POINTER :: energy
144 3246 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
145 3246 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
146 : TYPE(qs_ks_env_type), POINTER :: ks_env
147 : TYPE(qs_rho_type), POINTER :: rho
148 : TYPE(virial_type), POINTER :: virial
149 :
150 3246 : CALL timeset(routineN, handle)
151 :
152 : ! set pointers
153 3246 : iptr = 0
154 16230 : DO la = 0, 3
155 68166 : DO lb = 0, 3
156 51936 : llm = 0
157 227220 : DO l1 = 0, MAX(la, lb)
158 473916 : DO l2 = 0, MIN(l1, la, lb)
159 808254 : DO m = 0, l2
160 386274 : llm = llm + 1
161 645954 : iptr(l1, l2, m, la, lb) = llm
162 : END DO
163 : END DO
164 : END DO
165 : END DO
166 : END DO
167 :
168 3246 : NULLIFY (logger, virial, atprop)
169 3246 : logger => cp_get_default_logger()
170 :
171 3246 : NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, &
172 3246 : qs_kind_set, sab_orb, ks_env)
173 :
174 : CALL get_qs_env(qs_env=qs_env, &
175 : energy=energy, &
176 : atomic_kind_set=atomic_kind_set, &
177 : qs_kind_set=qs_kind_set, &
178 : matrix_h_kp=matrix_h, &
179 : matrix_s_kp=matrix_s, &
180 : atprop=atprop, &
181 : dft_control=dft_control, &
182 3246 : ks_env=ks_env)
183 :
184 3246 : dftb_control => dft_control%qs_control%dftb_control
185 3246 : nimg = dft_control%nimages
186 : ! Allocate the overlap and Hamiltonian matrix
187 3246 : CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
188 3246 : nderivatives = 0
189 3246 : IF (dftb_control%self_consistent .AND. calculate_forces) nderivatives = 1
190 3246 : CALL setup_matrices2(qs_env, nderivatives, nimg, matrix_s, "OVERLAP", sab_orb)
191 3246 : CALL setup_matrices2(qs_env, 0, nimg, matrix_h, "CORE HAMILTONIAN", sab_orb)
192 3246 : CALL set_ks_env(ks_env, matrix_s_kp=matrix_s)
193 3246 : CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
194 :
195 3246 : NULLIFY (dftb_potential)
196 3246 : CALL get_qs_env(qs_env=qs_env, dftb_potential=dftb_potential)
197 3246 : NULLIFY (particle_set)
198 3246 : CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
199 :
200 3246 : IF (calculate_forces) THEN
201 744 : NULLIFY (rho, force, matrix_w)
202 : CALL get_qs_env(qs_env=qs_env, &
203 : rho=rho, &
204 : matrix_w_kp=matrix_w, &
205 : virial=virial, &
206 744 : force=force)
207 744 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
208 :
209 744 : IF (SIZE(matrix_p, 1) == 2) THEN
210 328 : DO img = 1, nimg
211 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
212 164 : alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
213 : CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
214 328 : alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
215 : END DO
216 : END IF
217 744 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
218 744 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
219 : END IF
220 : ! atomic energy decomposition
221 3246 : IF (atprop%energy) THEN
222 162 : CALL atprop_array_init(atprop%atecc, natom=SIZE(particle_set))
223 : END IF
224 :
225 3246 : NULLIFY (cell_to_index)
226 3246 : IF (nimg > 1) THEN
227 526 : CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
228 526 : CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
229 : END IF
230 :
231 3246 : erep = 0._dp
232 :
233 3246 : nkind = SIZE(atomic_kind_set)
234 :
235 3246 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
236 764405 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
237 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
238 761159 : iatom=iatom, jatom=jatom, r=rij, cell=cell)
239 761159 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
240 : CALL get_dftb_atom_param(dftb_kind_a, &
241 : defined=defined, lmax=lmaxi, skself=skself, &
242 761159 : eta=eta_a, natorb=natorb_a)
243 761159 : IF (.NOT. defined .OR. natorb_a < 1) CYCLE
244 761159 : CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
245 : CALL get_dftb_atom_param(dftb_kind_b, &
246 761159 : defined=defined, lmax=lmaxj, eta=eta_b, natorb=natorb_b)
247 :
248 761159 : IF (.NOT. defined .OR. natorb_b < 1) CYCLE
249 :
250 : ! retrieve information on F and S matrix
251 761159 : dftb_param_ij => dftb_potential(ikind, jkind)
252 761159 : dftb_param_ji => dftb_potential(jkind, ikind)
253 : ! assume table size and type is symmetric
254 761159 : ngrd = dftb_param_ij%ngrd
255 761159 : ngrdcut = dftb_param_ij%ngrdcut
256 761159 : dgrd = dftb_param_ij%dgrd
257 761159 : ddr = dgrd*dftb_fd_deriv_step
258 761159 : CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
259 761159 : llm = dftb_param_ij%llm
260 761159 : fmatij => dftb_param_ij%fmat
261 761159 : smatij => dftb_param_ij%smat
262 761159 : fmatji => dftb_param_ji%fmat
263 761159 : smatji => dftb_param_ji%smat
264 : ! repulsive pair potential
265 761159 : n_urpoly = dftb_param_ij%n_urpoly
266 761159 : urep_cut = dftb_param_ij%urep_cut
267 8372749 : urep = dftb_param_ij%urep
268 761159 : spxr => dftb_param_ij%spxr
269 761159 : scoeff => dftb_param_ij%scoeff
270 761159 : spdim = dftb_param_ij%spdim
271 761159 : s_cut = dftb_param_ij%s_cut
272 3044636 : srep = dftb_param_ij%srep
273 2283477 : surr = dftb_param_ij%surr
274 :
275 3044636 : dr = SQRT(SUM(rij(:)**2))
276 761159 : IF (NINT(dr/dgrd) <= ngrdcut) THEN
277 :
278 759497 : IF (nimg == 1) THEN
279 : ic = 1
280 : ELSE
281 69041 : ic = cell_to_index(cell(1), cell(2), cell(3))
282 69041 : CPASSERT(ic > 0)
283 : END IF
284 :
285 759497 : icol = MAX(iatom, jatom)
286 759497 : irow = MIN(iatom, jatom)
287 759497 : NULLIFY (sblock, fblock)
288 : CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, &
289 759497 : row=irow, col=icol, BLOCK=sblock, found=found)
290 759497 : CPASSERT(found)
291 : CALL dbcsr_get_block_p(matrix=matrix_h(1, ic)%matrix, &
292 759497 : row=irow, col=icol, BLOCK=fblock, found=found)
293 759497 : CPASSERT(found)
294 :
295 759497 : IF (calculate_forces) THEN
296 314314 : NULLIFY (pblock)
297 : CALL dbcsr_get_block_p(matrix=matrix_p(1, ic)%matrix, &
298 314314 : row=irow, col=icol, block=pblock, found=found)
299 314314 : CPASSERT(ASSOCIATED(pblock))
300 314314 : NULLIFY (wblock)
301 : CALL dbcsr_get_block_p(matrix=matrix_w(1, ic)%matrix, &
302 314314 : row=irow, col=icol, block=wblock, found=found)
303 314314 : CPASSERT(ASSOCIATED(wblock))
304 314314 : IF (dftb_control%self_consistent) THEN
305 1046208 : DO i = 2, 4
306 784656 : NULLIFY (dsblocks(i)%block)
307 : CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, &
308 784656 : row=irow, col=icol, BLOCK=dsblocks(i)%block, found=found)
309 1046208 : CPASSERT(found)
310 : END DO
311 : END IF
312 : END IF
313 :
314 759497 : IF (iatom == jatom .AND. dr < 0.001_dp) THEN
315 : ! diagonal block
316 77465 : DO i = 1, natorb_a
317 53939 : sblock(i, i) = sblock(i, i) + 1._dp
318 77465 : fblock(i, i) = fblock(i, i) + skself(orbptr(i))
319 : END DO
320 : ELSE
321 : ! off-diagonal block
322 : CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
323 735971 : llm, lmaxi, lmaxj, irow, iatom)
324 : CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, &
325 735971 : llm, lmaxi, lmaxj, irow, iatom)
326 735971 : IF (calculate_forces) THEN
327 305785 : force_ab = 0._dp
328 305785 : force_w = 0._dp
329 305785 : n1 = SIZE(fblock, 1)
330 305785 : n2 = SIZE(fblock, 2)
331 : ! make sure that displacement is in the correct direction depending on the position
332 : ! of the block (upper or lower triangle)
333 305785 : f0 = 1.0_dp
334 305785 : IF (irow == iatom) f0 = -1.0_dp
335 :
336 1834710 : ALLOCATE (dfblock(n1, n2), dsblock(n1, n2))
337 :
338 1223140 : DO i = 1, 3
339 917355 : drij = rij
340 12494001 : dfblock = 0._dp; dsblock = 0._dp
341 :
342 917355 : drij(i) = rij(i) - ddr*f0
343 : CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
344 917355 : llm, lmaxi, lmaxj, irow, iatom)
345 : CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
346 917355 : llm, lmaxi, lmaxj, irow, iatom)
347 :
348 6705678 : dsblock = -dsblock
349 6705678 : dfblock = -dfblock
350 :
351 917355 : drij(i) = rij(i) + ddr*f0
352 : CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
353 917355 : llm, lmaxi, lmaxj, irow, iatom)
354 : CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
355 917355 : llm, lmaxi, lmaxj, irow, iatom)
356 :
357 6705678 : dfblock = dfblock/(2.0_dp*ddr)
358 6705678 : dsblock = dsblock/(2.0_dp*ddr)
359 :
360 6705678 : foab = 2.0_dp*SUM(dfblock*pblock)
361 6705678 : fow = -2.0_dp*SUM(dsblock*wblock)
362 :
363 917355 : force_ab(i) = force_ab(i) + foab
364 917355 : force_w(i) = force_w(i) + fow
365 1223140 : IF (dftb_control%self_consistent) THEN
366 763212 : CPASSERT(ASSOCIATED(dsblocks(i + 1)%block))
367 5554704 : dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
368 : END IF
369 : END DO
370 305785 : IF (use_virial) THEN
371 190485 : IF (iatom == jatom) f0 = 0.5_dp*f0
372 190485 : CALL virial_pair_force(virial%pv_virial, -f0, force_ab, rij)
373 190485 : CALL virial_pair_force(virial%pv_virial, -f0, force_w, rij)
374 : END IF
375 305785 : DEALLOCATE (dfblock, dsblock)
376 : END IF
377 : END IF
378 :
379 759497 : IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
380 305785 : atom_a = atom_of_kind(iatom)
381 305785 : atom_b = atom_of_kind(jatom)
382 762229 : IF (irow == iatom) force_ab = -force_ab
383 762229 : IF (irow == iatom) force_w = -force_w
384 1223140 : force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:)
385 1223140 : force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:)
386 1223140 : force(ikind)%overlap(:, atom_a) = force(ikind)%overlap(:, atom_a) - force_w(:)
387 1231669 : force(jkind)%overlap(:, atom_b) = force(jkind)%overlap(:, atom_b) + force_w(:)
388 : END IF
389 :
390 : END IF
391 :
392 : ! repulsive potential
393 764405 : IF ((dr <= urep_cut .OR. spdim > 0) .AND. dr > 0.001_dp) THEN
394 574994 : erepij = 0._dp
395 : CALL urep_egr(rij, dr, erepij, force_rr, &
396 574994 : n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
397 574994 : erep = erep + erepij
398 574994 : IF (atprop%energy) THEN
399 228665 : atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
400 228665 : atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
401 : END IF
402 574994 : IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
403 256867 : atom_a = atom_of_kind(iatom)
404 256867 : atom_b = atom_of_kind(jatom)
405 : force(ikind)%repulsive(:, atom_a) = &
406 1027468 : force(ikind)%repulsive(:, atom_a) - force_rr(:)
407 : force(jkind)%repulsive(:, atom_b) = &
408 1027468 : force(jkind)%repulsive(:, atom_b) + force_rr(:)
409 256867 : IF (use_virial) THEN
410 171683 : f0 = -1.0_dp
411 171683 : IF (iatom == jatom) f0 = -0.5_dp
412 171683 : CALL virial_pair_force(virial%pv_virial, f0, force_rr, rij)
413 : END IF
414 : END IF
415 : END IF
416 :
417 : END DO
418 3246 : CALL neighbor_list_iterator_release(nl_iterator)
419 :
420 8388 : DO i = 1, SIZE(matrix_s, 1)
421 30880 : DO img = 1, nimg
422 27634 : CALL dbcsr_finalize(matrix_s(i, img)%matrix)
423 : END DO
424 : END DO
425 6492 : DO i = 1, SIZE(matrix_h, 1)
426 23722 : DO img = 1, nimg
427 20476 : CALL dbcsr_finalize(matrix_h(i, img)%matrix)
428 : END DO
429 : END DO
430 :
431 : ! set repulsive energy
432 3246 : CALL para_env%sum(erep)
433 3246 : energy%repulsive = erep
434 :
435 3246 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
436 3246 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
437 : qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
438 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
439 0 : extension=".Log")
440 0 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
441 0 : after = MIN(MAX(after, 1), 16)
442 0 : DO img = 1, nimg
443 : CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, &
444 0 : output_unit=iw, omit_headers=omit_headers)
445 : END DO
446 :
447 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
448 0 : "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
449 : END IF
450 :
451 3246 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
452 : qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
453 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
454 0 : extension=".Log")
455 0 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
456 0 : after = MIN(MAX(after, 1), 16)
457 0 : DO img = 1, nimg
458 : CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, &
459 0 : output_unit=iw, omit_headers=omit_headers)
460 :
461 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
462 0 : qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
463 0 : DO i = 2, SIZE(matrix_s, 1)
464 : CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, &
465 0 : output_unit=iw, omit_headers=omit_headers)
466 : END DO
467 : END IF
468 : END DO
469 :
470 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
471 0 : "DFT%PRINT%AO_MATRICES/OVERLAP")
472 : END IF
473 :
474 3246 : IF (calculate_forces) THEN
475 744 : IF (SIZE(matrix_p, 1) == 2) THEN
476 328 : DO img = 1, nimg
477 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, alpha_scalar=1.0_dp, &
478 328 : beta_scalar=-1.0_dp)
479 : END DO
480 : END IF
481 : END IF
482 :
483 3246 : CALL timestop(handle)
484 :
485 9738 : END SUBROUTINE build_dftb_matrices
486 :
487 : ! **************************************************************************************************
488 : !> \brief ...
489 : !> \param qs_env ...
490 : !> \param calculate_forces ...
491 : !> \param just_energy ...
492 : ! **************************************************************************************************
493 18026 : SUBROUTINE build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
494 : TYPE(qs_environment_type), POINTER :: qs_env
495 : LOGICAL, INTENT(in) :: calculate_forces, just_energy
496 :
497 : CHARACTER(len=*), PARAMETER :: routineN = 'build_dftb_ks_matrix'
498 :
499 : INTEGER :: atom_a, handle, iatom, ikind, img, &
500 : ispin, natom, nkind, nspins, &
501 : output_unit
502 : REAL(KIND=dp) :: pc_ener, qmmm_el, zeff
503 18026 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: mix_charge
504 18026 : REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers
505 18026 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
506 18026 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
507 : TYPE(cp_logger_type), POINTER :: logger
508 18026 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs
509 18026 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
510 : TYPE(dbcsr_type), POINTER :: mo_coeff
511 : TYPE(dft_control_type), POINTER :: dft_control
512 : TYPE(mp_para_env_type), POINTER :: para_env
513 18026 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
514 : TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
515 : TYPE(qs_energy_type), POINTER :: energy
516 18026 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
517 : TYPE(qs_ks_env_type), POINTER :: ks_env
518 : TYPE(qs_rho_type), POINTER :: rho
519 : TYPE(qs_scf_env_type), POINTER :: scf_env
520 : TYPE(section_vals_type), POINTER :: scf_section
521 :
522 18026 : CALL timeset(routineN, handle)
523 18026 : NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
524 18026 : ks_matrix, rho, energy, scf_env)
525 18026 : logger => cp_get_default_logger()
526 18026 : CPASSERT(ASSOCIATED(qs_env))
527 :
528 : CALL get_qs_env(qs_env, &
529 : dft_control=dft_control, &
530 : atomic_kind_set=atomic_kind_set, &
531 : qs_kind_set=qs_kind_set, &
532 : matrix_h_kp=matrix_h, &
533 : para_env=para_env, &
534 : ks_env=ks_env, &
535 : matrix_ks_kp=ks_matrix, &
536 : rho=rho, &
537 18026 : energy=energy)
538 :
539 18026 : energy%hartree = 0.0_dp
540 18026 : energy%qmmm_el = 0.0_dp
541 :
542 18026 : scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
543 18026 : nspins = dft_control%nspins
544 18026 : CPASSERT(ASSOCIATED(matrix_h))
545 18026 : CPASSERT(ASSOCIATED(rho))
546 54078 : CPASSERT(SIZE(ks_matrix) > 0)
547 :
548 36332 : DO ispin = 1, nspins
549 178024 : DO img = 1, SIZE(ks_matrix, 2)
550 : ! copy the core matrix into the fock matrix
551 159998 : CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
552 : END DO
553 : END DO
554 :
555 18026 : IF (dft_control%qs_control%dftb_control%self_consistent) THEN
556 : ! Mulliken charges
557 : CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
558 16708 : matrix_s_kp=matrix_s)
559 16708 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
560 16708 : natom = SIZE(particle_set)
561 66832 : ALLOCATE (charges(natom, nspins))
562 : !
563 16708 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
564 : !
565 50124 : ALLOCATE (mcharge(natom))
566 16708 : nkind = SIZE(atomic_kind_set)
567 52466 : DO ikind = 1, nkind
568 35758 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
569 35758 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
570 35758 : CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
571 271138 : DO iatom = 1, natom
572 182914 : atom_a = atomic_kind_set(ikind)%atom_list(iatom)
573 402706 : mcharge(atom_a) = zeff - SUM(charges(atom_a, 1:nspins))
574 : END DO
575 : END DO
576 16708 : DEALLOCATE (charges)
577 :
578 16708 : IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
579 : (dft_control%qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_auto)) THEN
580 1802 : CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
581 5406 : ALLOCATE (mix_charge(SIZE(mcharge), 1))
582 15194 : mix_charge(:, 1) = mcharge(:)
583 : CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
584 : mix_charge, para_env, scf_env%iter_count, &
585 : scc_mixer=dft_control%qs_control%dftb_control%tblite_scc_mixer, &
586 : tblite_mixer_damping=dft_control%qs_control%dftb_control%tblite_mixer_damping, &
587 1802 : tblite_mixer_memory=qs_env%scf_control%max_scf)
588 15194 : mcharge(:) = mix_charge(:, 1)
589 1802 : DEALLOCATE (mix_charge)
590 : END IF
591 :
592 : CALL build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, &
593 16708 : calculate_forces, just_energy)
594 :
595 : CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, &
596 16708 : calculate_forces, just_energy)
597 :
598 16708 : DEALLOCATE (mcharge)
599 :
600 : END IF
601 :
602 18026 : IF (qs_env%qmmm) THEN
603 4808 : CPASSERT(SIZE(ks_matrix, 2) == 1)
604 9616 : DO ispin = 1, nspins
605 : ! If QM/MM sumup the 1el Hamiltonian
606 : CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
607 4808 : 1.0_dp, 1.0_dp)
608 4808 : CALL qs_rho_get(rho, rho_ao=matrix_p1)
609 : ! Compute QM/MM Energy
610 : CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
611 4808 : matrix_p1(ispin)%matrix, qmmm_el)
612 9616 : energy%qmmm_el = energy%qmmm_el + qmmm_el
613 : END DO
614 4808 : pc_ener = qs_env%ks_qmmm_env%pc_ener
615 4808 : energy%qmmm_el = energy%qmmm_el + pc_ener
616 : END IF
617 :
618 : energy%total = energy%core + energy%hartree + energy%qmmm_el + energy%efield + &
619 18026 : energy%repulsive + energy%dispersion + energy%dftb3
620 :
621 18026 : IF (dft_control%qs_control%dftb_control%self_consistent) THEN
622 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
623 16708 : extension=".scfLog")
624 16708 : IF (output_unit > 0) THEN
625 : WRITE (UNIT=output_unit, FMT="(/,(T9,A,T60,F20.10))") &
626 15 : "Repulsive pair potential energy: ", energy%repulsive, &
627 15 : "Zeroth order Hamiltonian energy: ", energy%core, &
628 15 : "Charge fluctuation energy: ", energy%hartree, &
629 30 : "London dispersion energy: ", energy%dispersion
630 15 : IF (ABS(energy%efield) > 1.e-12_dp) THEN
631 : WRITE (UNIT=output_unit, FMT="(T9,A,T60,F20.10)") &
632 0 : "Electric field interaction energy: ", energy%efield
633 : END IF
634 15 : IF (dft_control%qs_control%dftb_control%dftb3_diagonal) THEN
635 : WRITE (UNIT=output_unit, FMT="(T9,A,T60,F20.10)") &
636 0 : "DFTB3 3rd Order Energy Correction ", energy%dftb3
637 : END IF
638 15 : IF (qs_env%qmmm) THEN
639 : WRITE (UNIT=output_unit, FMT="(T9,A,T60,F20.10)") &
640 0 : "QM/MM Electrostatic energy: ", energy%qmmm_el
641 : END IF
642 : END IF
643 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
644 16708 : "PRINT%DETAILED_ENERGY")
645 : END IF
646 : ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C (plus occupation numbers)
647 18026 : IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
648 388 : CPASSERT(SIZE(ks_matrix, 2) == 1)
649 : BLOCK
650 388 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
651 388 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
652 804 : DO ispin = 1, SIZE(mo_derivs)
653 : CALL get_mo_set(mo_set=mo_array(ispin), &
654 416 : mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
655 416 : IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN
656 0 : CPABORT("")
657 : END IF
658 : CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
659 804 : 0.0_dp, mo_derivs(ispin)%matrix)
660 : END DO
661 : END BLOCK
662 : END IF
663 :
664 18026 : CALL timestop(handle)
665 :
666 36052 : END SUBROUTINE build_dftb_ks_matrix
667 :
668 : ! **************************************************************************************************
669 : !> \brief ...
670 : !> \param qs_env ...
671 : !> \param nderivative ...
672 : !> \param matrix_s ...
673 : ! **************************************************************************************************
674 1792 : SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s)
675 :
676 : TYPE(qs_environment_type), POINTER :: qs_env
677 : INTEGER, INTENT(IN) :: nderivative
678 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
679 :
680 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dftb_overlap'
681 :
682 : INTEGER :: handle, i, iatom, icol, ikind, indder, irow, j, jatom, jkind, l1, l2, la, lb, &
683 : llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind
684 : LOGICAL :: defined, found
685 : REAL(KIND=dp) :: ddr, dgrd, dr, f0
686 : REAL(KIND=dp), DIMENSION(0:3) :: skself
687 : REAL(KIND=dp), DIMENSION(3) :: drij, rij
688 1792 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsblock, dsblockm, sblock, smatij, smatji
689 896 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dsblock1
690 896 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
691 8960 : TYPE(block_p_type), DIMENSION(2:10) :: dsblocks
692 : TYPE(cp_logger_type), POINTER :: logger
693 : TYPE(dft_control_type), POINTER :: dft_control
694 : TYPE(dftb_control_type), POINTER :: dftb_control
695 : TYPE(neighbor_list_iterator_p_type), &
696 896 : DIMENSION(:), POINTER :: nl_iterator
697 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
698 896 : POINTER :: sab_orb
699 : TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
700 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
701 896 : POINTER :: dftb_potential
702 : TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
703 896 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
704 :
705 896 : CALL timeset(routineN, handle)
706 :
707 : ! set pointers
708 896 : iptr = 0
709 4480 : DO la = 0, 3
710 18816 : DO lb = 0, 3
711 14336 : llm = 0
712 62720 : DO l1 = 0, MAX(la, lb)
713 130816 : DO l2 = 0, MIN(l1, la, lb)
714 223104 : DO m = 0, l2
715 106624 : llm = llm + 1
716 178304 : iptr(l1, l2, m, la, lb) = llm
717 : END DO
718 : END DO
719 : END DO
720 : END DO
721 : END DO
722 :
723 896 : NULLIFY (logger)
724 896 : logger => cp_get_default_logger()
725 :
726 896 : NULLIFY (atomic_kind_set, qs_kind_set, sab_orb)
727 :
728 : CALL get_qs_env(qs_env=qs_env, &
729 : atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
730 896 : dft_control=dft_control)
731 :
732 896 : dftb_control => dft_control%qs_control%dftb_control
733 :
734 896 : NULLIFY (dftb_potential)
735 : CALL get_qs_env(qs_env=qs_env, &
736 896 : dftb_potential=dftb_potential)
737 :
738 896 : nkind = SIZE(atomic_kind_set)
739 :
740 : ! Allocate the overlap matrix
741 896 : CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
742 896 : CALL setup_matrices1(qs_env, nderivative, matrix_s, 'OVERLAP', sab_orb)
743 :
744 896 : CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
745 3668 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
746 : CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
747 2772 : iatom=iatom, jatom=jatom, r=rij)
748 :
749 2772 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
750 2772 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
751 : CALL get_dftb_atom_param(dftb_kind_a, &
752 : defined=defined, lmax=lmaxi, skself=skself, &
753 2772 : natorb=natorb_a)
754 :
755 2772 : IF (.NOT. defined .OR. natorb_a < 1) CYCLE
756 :
757 2772 : CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
758 : CALL get_dftb_atom_param(dftb_kind_b, &
759 2772 : defined=defined, lmax=lmaxj, natorb=natorb_b)
760 :
761 2772 : IF (.NOT. defined .OR. natorb_b < 1) CYCLE
762 :
763 : ! retrieve information on F and S matrix
764 2772 : dftb_param_ij => dftb_potential(ikind, jkind)
765 2772 : dftb_param_ji => dftb_potential(jkind, ikind)
766 : ! assume table size and type is symmetric
767 2772 : ngrd = dftb_param_ij%ngrd
768 2772 : ngrdcut = dftb_param_ij%ngrdcut
769 2772 : dgrd = dftb_param_ij%dgrd
770 2772 : ddr = dgrd*dftb_fd_deriv_step
771 2772 : CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
772 2772 : llm = dftb_param_ij%llm
773 2772 : smatij => dftb_param_ij%smat
774 2772 : smatji => dftb_param_ji%smat
775 :
776 11088 : dr = SQRT(SUM(rij(:)**2))
777 3668 : IF (NINT(dr/dgrd) <= ngrdcut) THEN
778 :
779 2772 : icol = MAX(iatom, jatom); irow = MIN(iatom, jatom)
780 :
781 2772 : NULLIFY (sblock)
782 : CALL dbcsr_get_block_p(matrix=matrix_s(1)%matrix, &
783 2772 : row=irow, col=icol, BLOCK=sblock, found=found)
784 2772 : CPASSERT(found)
785 :
786 2772 : IF (nderivative > 0) THEN
787 3672 : DO i = 2, SIZE(matrix_s, 1)
788 3258 : NULLIFY (dsblocks(i)%block)
789 : CALL dbcsr_get_block_p(matrix=matrix_s(i)%matrix, &
790 3672 : row=irow, col=icol, BLOCK=dsblocks(i)%block, found=found)
791 : END DO
792 : END IF
793 :
794 2772 : IF (iatom == jatom .AND. dr < 0.001_dp) THEN
795 : ! diagonal block
796 4137 : DO i = 1, natorb_a
797 4137 : sblock(i, i) = sblock(i, i) + 1._dp
798 : END DO
799 : ELSE
800 : ! off-diagonal block
801 : CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
802 1407 : llm, lmaxi, lmaxj, irow, iatom)
803 :
804 1407 : IF (nderivative >= 1) THEN
805 228 : n1 = SIZE(sblock, 1); n2 = SIZE(sblock, 2)
806 228 : indder = 1 ! used to put the 2nd derivatives in the correct matric (5=xx,8=yy,10=zz)
807 :
808 2280 : ALLOCATE (dsblock1(n1, n2, 3), dsblock(n1, n2), dsblockm(n1, n2))
809 5394 : dsblock1 = 0.0_dp
810 912 : DO i = 1, 3
811 9648 : dsblock = 0._dp; dsblockm = 0.0_dp
812 684 : drij = rij
813 684 : f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
814 :
815 684 : drij(i) = rij(i) - ddr*f0
816 : CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
817 684 : llm, lmaxi, lmaxj, irow, iatom)
818 :
819 684 : drij(i) = rij(i) + ddr*f0
820 : CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
821 684 : llm, lmaxi, lmaxj, irow, iatom)
822 :
823 9648 : dsblock1(:, :, i) = (dsblock + dsblockm)
824 9648 : dsblock = dsblock - dsblockm
825 5166 : dsblock = dsblock/(2.0_dp*ddr)
826 :
827 684 : CPASSERT(ASSOCIATED(dsblocks(i + 1)%block))
828 5166 : dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
829 912 : IF (nderivative > 1) THEN
830 567 : indder = indder + 5 - i
831 4347 : dsblocks(indder)%block = 0.0_dp
832 : dsblocks(indder)%block = dsblocks(indder)%block + &
833 4347 : (dsblock1(:, :, i) - 2.0_dp*sblock)/ddr**2
834 : END IF
835 : END DO
836 :
837 228 : IF (nderivative > 1) THEN
838 567 : DO i = 1, 2
839 1134 : DO j = i + 1, 3
840 8127 : dsblock = 0._dp; dsblockm = 0.0_dp
841 567 : drij = rij
842 567 : f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
843 :
844 567 : drij(i) = rij(i) - ddr*f0; drij(j) = rij(j) - ddr*f0
845 : CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
846 567 : llm, lmaxi, lmaxj, irow, iatom)
847 :
848 567 : drij(i) = rij(i) + ddr*f0; drij(j) = rij(j) + ddr*f0
849 : CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
850 567 : llm, lmaxi, lmaxj, irow, iatom)
851 :
852 567 : indder = 2 + 2*i + j
853 4347 : dsblocks(indder)%block = 0.0_dp
854 : dsblocks(indder)%block = &
855 : dsblocks(indder)%block + ( &
856 4725 : dsblock + dsblockm - dsblock1(:, :, i) - dsblock1(:, :, j) + 2.0_dp*sblock)/(2.0_dp*ddr**2)
857 : END DO
858 : END DO
859 : END IF
860 :
861 228 : DEALLOCATE (dsblock1, dsblock, dsblockm)
862 : END IF
863 : END IF
864 : END IF
865 : END DO
866 896 : CALL neighbor_list_iterator_release(nl_iterator)
867 :
868 2626 : DO i = 1, SIZE(matrix_s, 1)
869 2626 : CALL dbcsr_finalize(matrix_s(i)%matrix)
870 : END DO
871 :
872 896 : CALL timestop(handle)
873 :
874 1792 : END SUBROUTINE build_dftb_overlap
875 :
876 : ! **************************************************************************************************
877 : !> \brief ...
878 : !> \param qs_env ...
879 : !> \param nderivative ...
880 : !> \param matrices ...
881 : !> \param mnames ...
882 : !> \param sab_nl ...
883 : ! **************************************************************************************************
884 896 : SUBROUTINE setup_matrices1(qs_env, nderivative, matrices, mnames, sab_nl)
885 :
886 : TYPE(qs_environment_type), POINTER :: qs_env
887 : INTEGER, INTENT(IN) :: nderivative
888 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices
889 : CHARACTER(LEN=*) :: mnames
890 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
891 : POINTER :: sab_nl
892 :
893 : CHARACTER(1) :: symmetry_type
894 : CHARACTER(LEN=default_string_length) :: matnames
895 : INTEGER :: i, natom, neighbor_list_id, nkind, nmat, &
896 : nsgf
897 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
898 896 : INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
899 896 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
900 : TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
901 896 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
902 896 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
903 :
904 896 : NULLIFY (particle_set, atomic_kind_set)
905 :
906 : CALL get_qs_env(qs_env=qs_env, &
907 : atomic_kind_set=atomic_kind_set, &
908 : qs_kind_set=qs_kind_set, &
909 : particle_set=particle_set, &
910 : dbcsr_dist=dbcsr_dist, &
911 896 : neighbor_list_id=neighbor_list_id)
912 :
913 896 : nkind = SIZE(atomic_kind_set)
914 896 : natom = SIZE(particle_set)
915 :
916 896 : CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
917 :
918 2688 : ALLOCATE (first_sgf(natom))
919 1792 : ALLOCATE (last_sgf(natom))
920 :
921 : CALL get_particle_set(particle_set, qs_kind_set, &
922 : first_sgf=first_sgf, &
923 896 : last_sgf=last_sgf)
924 :
925 896 : nmat = 0
926 896 : IF (nderivative == 0) nmat = 1
927 896 : IF (nderivative == 1) nmat = 4
928 896 : IF (nderivative == 2) nmat = 10
929 896 : CPASSERT(nmat > 0)
930 :
931 1792 : ALLOCATE (row_blk_sizes(natom))
932 896 : CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
933 :
934 896 : CALL dbcsr_allocate_matrix_set(matrices, nmat)
935 :
936 : ! Up to 2nd derivative take care to get the symmetries correct
937 2626 : DO i = 1, nmat
938 1730 : IF (i > 1) THEN
939 834 : matnames = TRIM(mnames)//" DERIVATIVE MATRIX DFTB"
940 834 : symmetry_type = dbcsr_type_antisymmetric
941 834 : IF (i > 4) symmetry_type = dbcsr_type_symmetric
942 : ELSE
943 896 : symmetry_type = dbcsr_type_symmetric
944 896 : matnames = TRIM(mnames)//" MATRIX DFTB"
945 : END IF
946 1730 : ALLOCATE (matrices(i)%matrix)
947 : CALL dbcsr_create(matrix=matrices(i)%matrix, &
948 : name=TRIM(matnames), &
949 : dist=dbcsr_dist, matrix_type=symmetry_type, &
950 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
951 1730 : mutable_work=.TRUE.)
952 2626 : CALL cp_dbcsr_alloc_block_from_nbl(matrices(i)%matrix, sab_nl)
953 : END DO
954 :
955 896 : DEALLOCATE (first_sgf)
956 896 : DEALLOCATE (last_sgf)
957 :
958 896 : DEALLOCATE (row_blk_sizes)
959 :
960 896 : END SUBROUTINE setup_matrices1
961 :
962 : ! **************************************************************************************************
963 : !> \brief ...
964 : !> \param qs_env ...
965 : !> \param nderivative ...
966 : !> \param nimg ...
967 : !> \param matrices ...
968 : !> \param mnames ...
969 : !> \param sab_nl ...
970 : ! **************************************************************************************************
971 6492 : SUBROUTINE setup_matrices2(qs_env, nderivative, nimg, matrices, mnames, sab_nl)
972 :
973 : TYPE(qs_environment_type), POINTER :: qs_env
974 : INTEGER, INTENT(IN) :: nderivative, nimg
975 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrices
976 : CHARACTER(LEN=*) :: mnames
977 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
978 : POINTER :: sab_nl
979 :
980 : CHARACTER(1) :: symmetry_type
981 : CHARACTER(LEN=default_string_length) :: matnames
982 : INTEGER :: i, img, natom, neighbor_list_id, nkind, &
983 : nmat, nsgf
984 : INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
985 6492 : INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
986 6492 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
987 : TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
988 6492 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
989 6492 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
990 :
991 6492 : NULLIFY (particle_set, atomic_kind_set)
992 :
993 : CALL get_qs_env(qs_env=qs_env, &
994 : atomic_kind_set=atomic_kind_set, &
995 : qs_kind_set=qs_kind_set, &
996 : particle_set=particle_set, &
997 : dbcsr_dist=dbcsr_dist, &
998 6492 : neighbor_list_id=neighbor_list_id)
999 :
1000 6492 : nkind = SIZE(atomic_kind_set)
1001 6492 : natom = SIZE(particle_set)
1002 :
1003 6492 : CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
1004 :
1005 19476 : ALLOCATE (first_sgf(natom))
1006 12984 : ALLOCATE (last_sgf(natom))
1007 :
1008 : CALL get_particle_set(particle_set, qs_kind_set, &
1009 : first_sgf=first_sgf, &
1010 6492 : last_sgf=last_sgf)
1011 :
1012 6492 : nmat = 0
1013 6492 : IF (nderivative == 0) nmat = 1
1014 6492 : IF (nderivative == 1) nmat = 4
1015 6492 : IF (nderivative == 2) nmat = 10
1016 6492 : CPASSERT(nmat > 0)
1017 :
1018 12984 : ALLOCATE (row_blk_sizes(natom))
1019 6492 : CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1020 :
1021 6492 : CALL dbcsr_allocate_matrix_set(matrices, nmat, nimg)
1022 :
1023 : ! Up to 2nd derivative take care to get the symmetries correct
1024 40952 : DO img = 1, nimg
1025 80674 : DO i = 1, nmat
1026 39722 : IF (i > 1) THEN
1027 5262 : matnames = TRIM(mnames)//" DERIVATIVE MATRIX DFTB"
1028 5262 : symmetry_type = dbcsr_type_antisymmetric
1029 5262 : IF (i > 4) symmetry_type = dbcsr_type_symmetric
1030 : ELSE
1031 34460 : symmetry_type = dbcsr_type_symmetric
1032 34460 : matnames = TRIM(mnames)//" MATRIX DFTB"
1033 : END IF
1034 39722 : ALLOCATE (matrices(i, img)%matrix)
1035 : CALL dbcsr_create(matrix=matrices(i, img)%matrix, &
1036 : name=TRIM(matnames), &
1037 : dist=dbcsr_dist, matrix_type=symmetry_type, &
1038 : row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1039 39722 : mutable_work=.TRUE.)
1040 74182 : CALL cp_dbcsr_alloc_block_from_nbl(matrices(i, img)%matrix, sab_nl)
1041 : END DO
1042 : END DO
1043 :
1044 6492 : DEALLOCATE (first_sgf)
1045 6492 : DEALLOCATE (last_sgf)
1046 :
1047 6492 : DEALLOCATE (row_blk_sizes)
1048 :
1049 6492 : END SUBROUTINE setup_matrices2
1050 :
1051 : END MODULE qs_dftb_matrices
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