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qs_dftb_matrices.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 Calculation of Overlap and Hamiltonian matrices in DFTB
10!> \author JGH
11! **************************************************************************************************
12MODULE 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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
22 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
23 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
24 USE cp_log_handling, ONLY: cp_get_default_logger,&
25 cp_logger_type
26 USE cp_output_handling, ONLY: cp_p_file,&
27 cp_print_key_finished_output,&
28 cp_print_key_should_output,&
29 cp_print_key_unit_nr
30 USE dbcsr_api, ONLY: &
31 dbcsr_add, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, &
32 dbcsr_distribution_type, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, dbcsr_multiply, &
33 dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric
34 USE efield_tb_methods, ONLY: efield_tb_matrix
35 USE input_section_types, ONLY: section_vals_get_subs_vals,&
36 section_vals_type,&
37 section_vals_val_get
38 USE kinds, ONLY: default_string_length,&
39 dp
40 USE kpoint_types, ONLY: get_kpoint_info,&
41 kpoint_type
42 USE message_passing, ONLY: mp_para_env_type
43 USE mulliken, ONLY: mulliken_charges
44 USE particle_methods, ONLY: get_particle_set
45 USE particle_types, ONLY: particle_type
46 USE qs_dftb_coulomb, ONLY: build_dftb_coulomb
47 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
48 qs_dftb_pairpot_type
49 USE qs_dftb_utils, ONLY: compute_block_sk,&
50 get_dftb_atom_param,&
51 iptr,&
52 urep_egr
53 USE qs_energy_types, ONLY: qs_energy_type
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_force_types, ONLY: qs_force_type
57 USE qs_kind_types, ONLY: get_qs_kind,&
58 get_qs_kind_set,&
59 qs_kind_type
60 USE qs_ks_types, ONLY: get_ks_env,&
61 qs_ks_env_type,&
62 set_ks_env
63 USE qs_mo_types, ONLY: get_mo_set,&
64 mo_set_type
65 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
66 neighbor_list_iterate,&
67 neighbor_list_iterator_create,&
68 neighbor_list_iterator_p_type,&
69 neighbor_list_iterator_release,&
70 neighbor_list_set_p_type
71 USE qs_rho_types, ONLY: qs_rho_get,&
72 qs_rho_type
73 USE virial_methods, ONLY: virial_pair_force
74 USE virial_types, ONLY: virial_type
75#include "./base/base_uses.f90"
76
77 IMPLICIT NONE
78
79 INTEGER, DIMENSION(16), PARAMETER :: orbptr = (/0, 1, 1, 1, &
80 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3/)
81
82 PRIVATE
83
84 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_dftb_matrices'
85
86 PUBLIC :: build_dftb_matrices, build_dftb_ks_matrix, build_dftb_overlap
87
88CONTAINS
89
90! **************************************************************************************************
91!> \brief ...
92!> \param qs_env ...
93!> \param para_env ...
94!> \param calculate_forces ...
95! **************************************************************************************************
96 SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces)
97
98 TYPE(qs_environment_type), POINTER :: qs_env
99 TYPE(mp_para_env_type), POINTER :: para_env
100 LOGICAL, INTENT(IN) :: calculate_forces
101
102 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_matrices'
103
104 INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
105 jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natorb_a, natorb_b, &
106 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
107 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
108 INTEGER, DIMENSION(3) :: cell
109 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
110 LOGICAL :: defined, found, omit_headers, use_virial
111 REAL(kind=dp) :: ddr, dgrd, dr, erep, erepij, f0, f1, &
112 foab, fow, s_cut, urep_cut
113 REAL(kind=dp), DIMENSION(0:3) :: eta_a, eta_b, skself
114 REAL(kind=dp), DIMENSION(10) :: urep
115 REAL(kind=dp), DIMENSION(2) :: surr
116 REAL(kind=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
117 srep
118 REAL(kind=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
119 fmatji, pblock, sblock, scoeff, &
120 smatij, smatji, spxr, wblock
121 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
122 TYPE(atprop_type), POINTER :: atprop
123 TYPE(block_p_type), DIMENSION(2:4) :: dsblocks
124 TYPE(cp_logger_type), POINTER :: logger
125 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w
126 TYPE(dft_control_type), POINTER :: dft_control
127 TYPE(dftb_control_type), POINTER :: dftb_control
128 TYPE(kpoint_type), POINTER :: kpoints
129 TYPE(neighbor_list_iterator_p_type), &
130 DIMENSION(:), POINTER :: nl_iterator
131 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
132 POINTER :: sab_orb
133 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
134 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
135 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
136 POINTER :: dftb_potential
137 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
138 TYPE(qs_energy_type), POINTER :: energy
139 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
140 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
141 TYPE(qs_ks_env_type), POINTER :: ks_env
142 TYPE(qs_rho_type), POINTER :: rho
143 TYPE(virial_type), POINTER :: virial
144
145 CALL timeset(routinen, handle)
146
147 ! set pointers
148 iptr = 0
149 DO la = 0, 3
150 DO lb = 0, 3
151 llm = 0
152 DO l1 = 0, max(la, lb)
153 DO l2 = 0, min(l1, la, lb)
154 DO m = 0, l2
155 llm = llm + 1
156 iptr(l1, l2, m, la, lb) = llm
157 END DO
158 END DO
159 END DO
160 END DO
161 END DO
162
163 NULLIFY (logger, virial, atprop)
164 logger => cp_get_default_logger()
165
166 NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, &
167 qs_kind_set, sab_orb, ks_env)
168
169 CALL get_qs_env(qs_env=qs_env, &
170 energy=energy, &
171 atomic_kind_set=atomic_kind_set, &
172 qs_kind_set=qs_kind_set, &
173 matrix_h_kp=matrix_h, &
174 matrix_s_kp=matrix_s, &
175 atprop=atprop, &
176 dft_control=dft_control, &
177 ks_env=ks_env)
178
179 dftb_control => dft_control%qs_control%dftb_control
180 nimg = dft_control%nimages
181 ! Allocate the overlap and Hamiltonian matrix
182 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
183 nderivatives = 0
184 IF (dftb_control%self_consistent .AND. calculate_forces) nderivatives = 1
185 CALL setup_matrices2(qs_env, nderivatives, nimg, matrix_s, "OVERLAP", sab_orb)
186 CALL setup_matrices2(qs_env, 0, nimg, matrix_h, "CORE HAMILTONIAN", sab_orb)
187 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s)
188 CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
189
190 NULLIFY (dftb_potential)
191 CALL get_qs_env(qs_env=qs_env, dftb_potential=dftb_potential)
192 NULLIFY (particle_set)
193 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
194
195 IF (calculate_forces) THEN
196 NULLIFY (rho, force, matrix_w)
197 CALL get_qs_env(qs_env=qs_env, &
198 rho=rho, &
199 matrix_w_kp=matrix_w, &
200 virial=virial, &
201 force=force)
202 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
203
204 IF (SIZE(matrix_p, 1) == 2) THEN
205 DO img = 1, nimg
206 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
207 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
208 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
209 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
210 END DO
211 END IF
212 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
213 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
214 END IF
215 ! atomic energy decomposition
216 IF (atprop%energy) THEN
217 CALL atprop_array_init(atprop%atecc, natom=SIZE(particle_set))
218 END IF
219
220 NULLIFY (cell_to_index)
221 IF (nimg > 1) THEN
222 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
223 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
224 END IF
225
226 erep = 0._dp
227
228 nkind = SIZE(atomic_kind_set)
229
230 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
231 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
232 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
233 iatom=iatom, jatom=jatom, r=rij, cell=cell)
234 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
235 CALL get_dftb_atom_param(dftb_kind_a, &
236 defined=defined, lmax=lmaxi, skself=skself, &
237 eta=eta_a, natorb=natorb_a)
238 IF (.NOT. defined .OR. natorb_a < 1) cycle
239 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
240 CALL get_dftb_atom_param(dftb_kind_b, &
241 defined=defined, lmax=lmaxj, eta=eta_b, natorb=natorb_b)
242
243 IF (.NOT. defined .OR. natorb_b < 1) cycle
244
245 ! retrieve information on F and S matrix
246 dftb_param_ij => dftb_potential(ikind, jkind)
247 dftb_param_ji => dftb_potential(jkind, ikind)
248 ! assume table size and type is symmetric
249 ngrd = dftb_param_ij%ngrd
250 ngrdcut = dftb_param_ij%ngrdcut
251 dgrd = dftb_param_ij%dgrd
252 ddr = dgrd*0.1_dp
253 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
254 llm = dftb_param_ij%llm
255 fmatij => dftb_param_ij%fmat
256 smatij => dftb_param_ij%smat
257 fmatji => dftb_param_ji%fmat
258 smatji => dftb_param_ji%smat
259 ! repulsive pair potential
260 n_urpoly = dftb_param_ij%n_urpoly
261 urep_cut = dftb_param_ij%urep_cut
262 urep = dftb_param_ij%urep
263 spxr => dftb_param_ij%spxr
264 scoeff => dftb_param_ij%scoeff
265 spdim = dftb_param_ij%spdim
266 s_cut = dftb_param_ij%s_cut
267 srep = dftb_param_ij%srep
268 surr = dftb_param_ij%surr
269
270 dr = sqrt(sum(rij(:)**2))
271 IF (nint(dr/dgrd) <= ngrdcut) THEN
272
273 IF (nimg == 1) THEN
274 ic = 1
275 ELSE
276 ic = cell_to_index(cell(1), cell(2), cell(3))
277 cpassert(ic > 0)
278 END IF
279
280 icol = max(iatom, jatom)
281 irow = min(iatom, jatom)
282 NULLIFY (sblock, fblock)
283 CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, &
284 row=irow, col=icol, block=sblock, found=found)
285 cpassert(found)
286 CALL dbcsr_get_block_p(matrix=matrix_h(1, ic)%matrix, &
287 row=irow, col=icol, block=fblock, found=found)
288 cpassert(found)
289
290 IF (calculate_forces) THEN
291 NULLIFY (pblock)
292 CALL dbcsr_get_block_p(matrix=matrix_p(1, ic)%matrix, &
293 row=irow, col=icol, block=pblock, found=found)
294 cpassert(ASSOCIATED(pblock))
295 NULLIFY (wblock)
296 CALL dbcsr_get_block_p(matrix=matrix_w(1, ic)%matrix, &
297 row=irow, col=icol, block=wblock, found=found)
298 cpassert(ASSOCIATED(wblock))
299 IF (dftb_control%self_consistent) THEN
300 DO i = 2, 4
301 NULLIFY (dsblocks(i)%block)
302 CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, &
303 row=irow, col=icol, block=dsblocks(i)%block, found=found)
304 cpassert(found)
305 END DO
306 END IF
307 END IF
308
309 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
310 ! diagonal block
311 DO i = 1, natorb_a
312 sblock(i, i) = sblock(i, i) + 1._dp
313 fblock(i, i) = fblock(i, i) + skself(orbptr(i))
314 END DO
315 ELSE
316 ! off-diagonal block
317 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
318 llm, lmaxi, lmaxj, irow, iatom)
319 CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, &
320 llm, lmaxi, lmaxj, irow, iatom)
321 IF (calculate_forces) THEN
322 force_ab = 0._dp
323 force_w = 0._dp
324 n1 = SIZE(fblock, 1)
325 n2 = SIZE(fblock, 2)
326 ! make sure that displacement is in the correct direction depending on the position
327 ! of the block (upper or lower triangle)
328 f0 = 1.0_dp
329 IF (irow == iatom) f0 = -1.0_dp
330
331 ALLOCATE (dfblock(n1, n2), dsblock(n1, n2))
332
333 DO i = 1, 3
334 drij = rij
335 dfblock = 0._dp; dsblock = 0._dp
336
337 drij(i) = rij(i) - ddr*f0
338 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
339 llm, lmaxi, lmaxj, irow, iatom)
340 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
341 llm, lmaxi, lmaxj, irow, iatom)
342
343 dsblock = -dsblock
344 dfblock = -dfblock
345
346 drij(i) = rij(i) + ddr*f0
347 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
348 llm, lmaxi, lmaxj, irow, iatom)
349 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
350 llm, lmaxi, lmaxj, irow, iatom)
351
352 dfblock = dfblock/(2.0_dp*ddr)
353 dsblock = dsblock/(2.0_dp*ddr)
354
355 foab = 2.0_dp*sum(dfblock*pblock)
356 fow = -2.0_dp*sum(dsblock*wblock)
357
358 force_ab(i) = force_ab(i) + foab
359 force_w(i) = force_w(i) + fow
360 IF (dftb_control%self_consistent) THEN
361 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
362 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
363 END IF
364 END DO
365 IF (use_virial) THEN
366 IF (iatom == jatom) f0 = 0.5_dp*f0
367 CALL virial_pair_force(virial%pv_virial, -f0, force_ab, rij)
368 CALL virial_pair_force(virial%pv_virial, -f0, force_w, rij)
369 IF (atprop%stress) THEN
370 f1 = 0.5_dp*f0
371 CALL virial_pair_force(atprop%atstress(:, :, iatom), -f1, force_ab, rij)
372 CALL virial_pair_force(atprop%atstress(:, :, iatom), -f1, force_w, rij)
373 CALL virial_pair_force(atprop%atstress(:, :, jatom), -f1, force_ab, rij)
374 CALL virial_pair_force(atprop%atstress(:, :, jatom), -f1, force_w, rij)
375 END IF
376 END IF
377 DEALLOCATE (dfblock, dsblock)
378 END IF
379 END IF
380
381 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
382 atom_a = atom_of_kind(iatom)
383 atom_b = atom_of_kind(jatom)
384 IF (irow == iatom) force_ab = -force_ab
385 IF (irow == iatom) force_w = -force_w
386 force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:)
387 force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:)
388 force(ikind)%overlap(:, atom_a) = force(ikind)%overlap(:, atom_a) - force_w(:)
389 force(jkind)%overlap(:, atom_b) = force(jkind)%overlap(:, atom_b) + force_w(:)
390 END IF
391
392 END IF
393
394 ! repulsive potential
395 IF ((dr <= urep_cut .OR. spdim > 0) .AND. dr > 0.001_dp) THEN
396 erepij = 0._dp
397 CALL urep_egr(rij, dr, erepij, force_rr, &
398 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
399 erep = erep + erepij
400 IF (atprop%energy) THEN
401 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
402 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
403 END IF
404 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
405 atom_a = atom_of_kind(iatom)
406 atom_b = atom_of_kind(jatom)
407 force(ikind)%repulsive(:, atom_a) = &
408 force(ikind)%repulsive(:, atom_a) - force_rr(:)
409 force(jkind)%repulsive(:, atom_b) = &
410 force(jkind)%repulsive(:, atom_b) + force_rr(:)
411 IF (use_virial) THEN
412 f0 = -1.0_dp
413 IF (iatom == jatom) f0 = -0.5_dp
414 CALL virial_pair_force(virial%pv_virial, f0, force_rr, rij)
415 IF (atprop%stress) THEN
416 CALL virial_pair_force(atprop%atstress(:, :, iatom), f0*0.5_dp, force_rr, rij)
417 CALL virial_pair_force(atprop%atstress(:, :, jatom), f0*0.5_dp, force_rr, rij)
418 END IF
419 END IF
420 END IF
421 END IF
422
423 END DO
424 CALL neighbor_list_iterator_release(nl_iterator)
425
426 DO i = 1, SIZE(matrix_s, 1)
427 DO img = 1, nimg
428 CALL dbcsr_finalize(matrix_s(i, img)%matrix)
429 END DO
430 END DO
431 DO i = 1, SIZE(matrix_h, 1)
432 DO img = 1, nimg
433 CALL dbcsr_finalize(matrix_h(i, img)%matrix)
434 END DO
435 END DO
436
437 ! set repulsive energy
438 CALL para_env%sum(erep)
439 energy%repulsive = erep
440
441 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
442 IF (btest(cp_print_key_should_output(logger%iter_info, &
443 qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
444 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
445 extension=".Log")
446 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
447 after = min(max(after, 1), 16)
448 DO img = 1, nimg
449 CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, &
450 output_unit=iw, omit_headers=omit_headers)
451 END DO
452
453 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
454 "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
455 END IF
456
457 IF (btest(cp_print_key_should_output(logger%iter_info, &
458 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
459 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
460 extension=".Log")
461 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
462 after = min(max(after, 1), 16)
463 DO img = 1, nimg
464 CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, &
465 output_unit=iw, omit_headers=omit_headers)
466
467 IF (btest(cp_print_key_should_output(logger%iter_info, &
468 qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
469 DO i = 2, SIZE(matrix_s, 1)
470 CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, &
471 output_unit=iw, omit_headers=omit_headers)
472 END DO
473 END IF
474 END DO
475
476 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
477 "DFT%PRINT%AO_MATRICES/OVERLAP")
478 END IF
479
480 IF (calculate_forces) THEN
481 IF (SIZE(matrix_p, 1) == 2) THEN
482 DO img = 1, nimg
483 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, alpha_scalar=1.0_dp, &
484 beta_scalar=-1.0_dp)
485 END DO
486 END IF
487 END IF
488
489 CALL timestop(handle)
490
491 END SUBROUTINE build_dftb_matrices
492
493! **************************************************************************************************
494!> \brief ...
495!> \param qs_env ...
496!> \param calculate_forces ...
497!> \param just_energy ...
498! **************************************************************************************************
499 SUBROUTINE build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
500 TYPE(qs_environment_type), POINTER :: qs_env
501 LOGICAL, INTENT(in) :: calculate_forces, just_energy
502
503 CHARACTER(len=*), PARAMETER :: routinen = 'build_dftb_ks_matrix'
504
505 INTEGER :: atom_a, handle, iatom, ikind, img, &
506 ispin, natom, nkind, nspins, &
507 output_unit
508 REAL(kind=dp) :: pc_ener, qmmm_el, zeff
509 REAL(kind=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers
510 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
511 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
512 TYPE(cp_logger_type), POINTER :: logger
513 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs
514 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
515 TYPE(dbcsr_type), POINTER :: mo_coeff
516 TYPE(dft_control_type), POINTER :: dft_control
517 TYPE(mp_para_env_type), POINTER :: para_env
518 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
519 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
520 TYPE(qs_energy_type), POINTER :: energy
521 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
522 TYPE(qs_ks_env_type), POINTER :: ks_env
523 TYPE(qs_rho_type), POINTER :: rho
524 TYPE(section_vals_type), POINTER :: scf_section
525
526 CALL timeset(routinen, handle)
527 NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
528 ks_matrix, rho, energy)
529 logger => cp_get_default_logger()
530 cpassert(ASSOCIATED(qs_env))
531
532 CALL get_qs_env(qs_env, &
533 dft_control=dft_control, &
534 atomic_kind_set=atomic_kind_set, &
535 qs_kind_set=qs_kind_set, &
536 matrix_h_kp=matrix_h, &
537 para_env=para_env, &
538 ks_env=ks_env, &
539 matrix_ks_kp=ks_matrix, &
540 rho=rho, &
541 energy=energy)
542
543 energy%hartree = 0.0_dp
544 energy%qmmm_el = 0.0_dp
545
546 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
547 nspins = dft_control%nspins
548 cpassert(ASSOCIATED(matrix_h))
549 cpassert(ASSOCIATED(rho))
550 cpassert(SIZE(ks_matrix) > 0)
551
552 DO ispin = 1, nspins
553 DO img = 1, SIZE(ks_matrix, 2)
554 ! copy the core matrix into the fock matrix
555 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
556 END DO
557 END DO
558
559 IF (dft_control%qs_control%dftb_control%self_consistent) THEN
560 ! Mulliken charges
561 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
562 matrix_s_kp=matrix_s)
563 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
564 natom = SIZE(particle_set)
565 ALLOCATE (charges(natom, nspins))
566 !
567 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
568 !
569 ALLOCATE (mcharge(natom))
570 nkind = SIZE(atomic_kind_set)
571 DO ikind = 1, nkind
572 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
573 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
574 CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
575 DO iatom = 1, natom
576 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
577 mcharge(atom_a) = zeff - sum(charges(atom_a, 1:nspins))
578 END DO
579 END DO
580 DEALLOCATE (charges)
581
582 CALL build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, &
583 calculate_forces, just_energy)
584
585 CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, &
586 calculate_forces, just_energy)
587
588 DEALLOCATE (mcharge)
589
590 END IF
591
592 IF (qs_env%qmmm) THEN
593 cpassert(SIZE(ks_matrix, 2) == 1)
594 DO ispin = 1, nspins
595 ! If QM/MM sumup the 1el Hamiltonian
596 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
597 1.0_dp, 1.0_dp)
598 CALL qs_rho_get(rho, rho_ao=matrix_p1)
599 ! Compute QM/MM Energy
600 CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
601 matrix_p1(ispin)%matrix, qmmm_el)
602 energy%qmmm_el = energy%qmmm_el + qmmm_el
603 END DO
604 pc_ener = qs_env%ks_qmmm_env%pc_ener
605 energy%qmmm_el = energy%qmmm_el + pc_ener
606 END IF
607
608 energy%total = energy%core + energy%hartree + energy%qmmm_el + energy%efield + &
609 energy%repulsive + energy%dispersion + energy%dftb3
610
611 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
612 extension=".scfLog")
613 IF (output_unit > 0) THEN
614 WRITE (unit=output_unit, fmt="(/,(T9,A,T60,F20.10))") &
615 "Repulsive pair potential energy: ", energy%repulsive, &
616 "Zeroth order Hamiltonian energy: ", energy%core, &
617 "Charge fluctuation energy: ", energy%hartree, &
618 "London dispersion energy: ", energy%dispersion
619 IF (abs(energy%efield) > 1.e-12_dp) THEN
620 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
621 "Electric field interaction energy: ", energy%efield
622 END IF
623 IF (dft_control%qs_control%dftb_control%dftb3_diagonal) THEN
624 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
625 "DFTB3 3rd Order Energy Correction ", energy%dftb3
626 END IF
627 IF (qs_env%qmmm) THEN
628 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
629 "QM/MM Electrostatic energy: ", energy%qmmm_el
630 END IF
631 END IF
632 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
633 "PRINT%DETAILED_ENERGY")
634 ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C (plus occupation numbers)
635 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
636 cpassert(SIZE(ks_matrix, 2) == 1)
637 block
638 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
639 CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
640 DO ispin = 1, SIZE(mo_derivs)
641 CALL get_mo_set(mo_set=mo_array(ispin), &
642 mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
643 IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN
644 cpabort("")
645 END IF
646 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
647 0.0_dp, mo_derivs(ispin)%matrix)
648 END DO
649 END block
650 END IF
651
652 CALL timestop(handle)
653
654 END SUBROUTINE build_dftb_ks_matrix
655
656! **************************************************************************************************
657!> \brief ...
658!> \param qs_env ...
659!> \param nderivative ...
660!> \param matrix_s ...
661! **************************************************************************************************
662 SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s)
663
664 TYPE(qs_environment_type), POINTER :: qs_env
665 INTEGER, INTENT(IN) :: nderivative
666 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
667
668 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_overlap'
669
670 INTEGER :: handle, i, iatom, icol, ikind, indder, irow, j, jatom, jkind, l1, l2, la, lb, &
671 llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind
672 LOGICAL :: defined, found
673 REAL(kind=dp) :: ddr, dgrd, dr, f0
674 REAL(kind=dp), DIMENSION(0:3) :: skself
675 REAL(kind=dp), DIMENSION(3) :: drij, rij
676 REAL(kind=dp), DIMENSION(:, :), POINTER :: dsblock, dsblockm, sblock, smatij, smatji
677 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dsblock1
678 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
679 TYPE(block_p_type), DIMENSION(2:10) :: dsblocks
680 TYPE(cp_logger_type), POINTER :: logger
681 TYPE(dft_control_type), POINTER :: dft_control
682 TYPE(dftb_control_type), POINTER :: dftb_control
683 TYPE(neighbor_list_iterator_p_type), &
684 DIMENSION(:), POINTER :: nl_iterator
685 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
686 POINTER :: sab_orb
687 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
688 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
689 POINTER :: dftb_potential
690 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
691 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
692
693 CALL timeset(routinen, handle)
694
695 ! set pointers
696 iptr = 0
697 DO la = 0, 3
698 DO lb = 0, 3
699 llm = 0
700 DO l1 = 0, max(la, lb)
701 DO l2 = 0, min(l1, la, lb)
702 DO m = 0, l2
703 llm = llm + 1
704 iptr(l1, l2, m, la, lb) = llm
705 END DO
706 END DO
707 END DO
708 END DO
709 END DO
710
711 NULLIFY (logger)
712 logger => cp_get_default_logger()
713
714 NULLIFY (atomic_kind_set, qs_kind_set, sab_orb)
715
716 CALL get_qs_env(qs_env=qs_env, &
717 atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
718 dft_control=dft_control)
719
720 dftb_control => dft_control%qs_control%dftb_control
721
722 NULLIFY (dftb_potential)
723 CALL get_qs_env(qs_env=qs_env, &
724 dftb_potential=dftb_potential)
725
726 nkind = SIZE(atomic_kind_set)
727
728 ! Allocate the overlap matrix
729 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
730 CALL setup_matrices1(qs_env, nderivative, matrix_s, 'OVERLAP', sab_orb)
731
732 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
733 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
734 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
735 iatom=iatom, jatom=jatom, r=rij)
736
737 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
738 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
739 CALL get_dftb_atom_param(dftb_kind_a, &
740 defined=defined, lmax=lmaxi, skself=skself, &
741 natorb=natorb_a)
742
743 IF (.NOT. defined .OR. natorb_a < 1) cycle
744
745 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
746 CALL get_dftb_atom_param(dftb_kind_b, &
747 defined=defined, lmax=lmaxj, natorb=natorb_b)
748
749 IF (.NOT. defined .OR. natorb_b < 1) cycle
750
751 ! retrieve information on F and S matrix
752 dftb_param_ij => dftb_potential(ikind, jkind)
753 dftb_param_ji => dftb_potential(jkind, ikind)
754 ! assume table size and type is symmetric
755 ngrd = dftb_param_ij%ngrd
756 ngrdcut = dftb_param_ij%ngrdcut
757 dgrd = dftb_param_ij%dgrd
758 ddr = dgrd*0.1_dp
759 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
760 llm = dftb_param_ij%llm
761 smatij => dftb_param_ij%smat
762 smatji => dftb_param_ji%smat
763
764 dr = sqrt(sum(rij(:)**2))
765 IF (nint(dr/dgrd) <= ngrdcut) THEN
766
767 icol = max(iatom, jatom); irow = min(iatom, jatom)
768
769 NULLIFY (sblock)
770 CALL dbcsr_get_block_p(matrix=matrix_s(1)%matrix, &
771 row=irow, col=icol, block=sblock, found=found)
772 cpassert(found)
773
774 IF (nderivative .GT. 0) THEN
775 DO i = 2, SIZE(matrix_s, 1)
776 NULLIFY (dsblocks(i)%block)
777 CALL dbcsr_get_block_p(matrix=matrix_s(i)%matrix, &
778 row=irow, col=icol, block=dsblocks(i)%block, found=found)
779 END DO
780 END IF
781
782 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
783 ! diagonal block
784 DO i = 1, natorb_a
785 sblock(i, i) = sblock(i, i) + 1._dp
786 END DO
787 ELSE
788 ! off-diagonal block
789 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
790 llm, lmaxi, lmaxj, irow, iatom)
791
792 IF (nderivative .GE. 1) THEN
793 n1 = SIZE(sblock, 1); n2 = SIZE(sblock, 2)
794 indder = 1 ! used to put the 2nd derivatives in the correct matric (5=xx,8=yy,10=zz)
795
796 ALLOCATE (dsblock1(n1, n2, 3), dsblock(n1, n2), dsblockm(n1, n2))
797 dsblock1 = 0.0_dp
798 DO i = 1, 3
799 dsblock = 0._dp; dsblockm = 0.0_dp
800 drij = rij
801 f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
802
803 drij(i) = rij(i) - ddr*f0
804 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
805 llm, lmaxi, lmaxj, irow, iatom)
806
807 drij(i) = rij(i) + ddr*f0
808 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
809 llm, lmaxi, lmaxj, irow, iatom)
810
811 dsblock1(:, :, i) = (dsblock + dsblockm)
812 dsblock = dsblock - dsblockm
813 dsblock = dsblock/(2.0_dp*ddr)
814
815 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
816 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
817 IF (nderivative .GT. 1) THEN
818 indder = indder + 5 - i
819 dsblocks(indder)%block = 0.0_dp
820 dsblocks(indder)%block = dsblocks(indder)%block + &
821 (dsblock1(:, :, i) - 2.0_dp*sblock)/ddr**2
822 END IF
823 END DO
824
825 IF (nderivative .GT. 1) THEN
826 DO i = 1, 2
827 DO j = i + 1, 3
828 dsblock = 0._dp; dsblockm = 0.0_dp
829 drij = rij
830 f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
831
832 drij(i) = rij(i) - ddr*f0; drij(j) = rij(j) - ddr*f0
833 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
834 llm, lmaxi, lmaxj, irow, iatom)
835
836 drij(i) = rij(i) + ddr*f0; drij(j) = rij(j) + ddr*f0
837 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
838 llm, lmaxi, lmaxj, irow, iatom)
839
840 indder = 2 + 2*i + j
841 dsblocks(indder)%block = 0.0_dp
842 dsblocks(indder)%block = &
843 dsblocks(indder)%block + ( &
844 dsblock + dsblockm - dsblock1(:, :, i) - dsblock1(:, :, j) + 2.0_dp*sblock)/(2.0_dp*ddr**2)
845 END DO
846 END DO
847 END IF
848
849 DEALLOCATE (dsblock1, dsblock, dsblockm)
850 END IF
851 END IF
852 END IF
853 END DO
854 CALL neighbor_list_iterator_release(nl_iterator)
855
856 DO i = 1, SIZE(matrix_s, 1)
857 CALL dbcsr_finalize(matrix_s(i)%matrix)
858 END DO
859
860 CALL timestop(handle)
861
862 END SUBROUTINE build_dftb_overlap
863
864! **************************************************************************************************
865!> \brief ...
866!> \param qs_env ...
867!> \param nderivative ...
868!> \param matrices ...
869!> \param mnames ...
870!> \param sab_nl ...
871! **************************************************************************************************
872 SUBROUTINE setup_matrices1(qs_env, nderivative, matrices, mnames, sab_nl)
873
874 TYPE(qs_environment_type), POINTER :: qs_env
875 INTEGER, INTENT(IN) :: nderivative
876 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices
877 CHARACTER(LEN=*) :: mnames
878 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
879 POINTER :: sab_nl
880
881 CHARACTER(1) :: symmetry_type
882 CHARACTER(LEN=default_string_length) :: matnames
883 INTEGER :: i, natom, neighbor_list_id, nkind, nmat, &
884 nsgf
885 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
886 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
887 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
888 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
889 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
890 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
891
892 NULLIFY (particle_set, atomic_kind_set)
893
894 CALL get_qs_env(qs_env=qs_env, &
895 atomic_kind_set=atomic_kind_set, &
896 qs_kind_set=qs_kind_set, &
897 particle_set=particle_set, &
898 dbcsr_dist=dbcsr_dist, &
899 neighbor_list_id=neighbor_list_id)
900
901 nkind = SIZE(atomic_kind_set)
902 natom = SIZE(particle_set)
903
904 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
905
906 ALLOCATE (first_sgf(natom))
907 ALLOCATE (last_sgf(natom))
908
909 CALL get_particle_set(particle_set, qs_kind_set, &
910 first_sgf=first_sgf, &
911 last_sgf=last_sgf)
912
913 nmat = 0
914 IF (nderivative == 0) nmat = 1
915 IF (nderivative == 1) nmat = 4
916 IF (nderivative == 2) nmat = 10
917 cpassert(nmat > 0)
918
919 ALLOCATE (row_blk_sizes(natom))
920 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
921
922 CALL dbcsr_allocate_matrix_set(matrices, nmat)
923
924 ! Up to 2nd derivative take care to get the symmetries correct
925 DO i = 1, nmat
926 IF (i .GT. 1) THEN
927 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
928 symmetry_type = dbcsr_type_antisymmetric
929 IF (i .GT. 4) symmetry_type = dbcsr_type_symmetric
930 ELSE
931 symmetry_type = dbcsr_type_symmetric
932 matnames = trim(mnames)//" MATRIX DFTB"
933 END IF
934 ALLOCATE (matrices(i)%matrix)
935 CALL dbcsr_create(matrix=matrices(i)%matrix, &
936 name=trim(matnames), &
937 dist=dbcsr_dist, matrix_type=symmetry_type, &
938 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
939 nze=0, mutable_work=.true.)
940 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i)%matrix, sab_nl)
941 END DO
942
943 DEALLOCATE (first_sgf)
944 DEALLOCATE (last_sgf)
945
946 DEALLOCATE (row_blk_sizes)
947
948 END SUBROUTINE setup_matrices1
949
950! **************************************************************************************************
951!> \brief ...
952!> \param qs_env ...
953!> \param nderivative ...
954!> \param nimg ...
955!> \param matrices ...
956!> \param mnames ...
957!> \param sab_nl ...
958! **************************************************************************************************
959 SUBROUTINE setup_matrices2(qs_env, nderivative, nimg, matrices, mnames, sab_nl)
960
961 TYPE(qs_environment_type), POINTER :: qs_env
962 INTEGER, INTENT(IN) :: nderivative, nimg
963 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrices
964 CHARACTER(LEN=*) :: mnames
965 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
966 POINTER :: sab_nl
967
968 CHARACTER(1) :: symmetry_type
969 CHARACTER(LEN=default_string_length) :: matnames
970 INTEGER :: i, img, natom, neighbor_list_id, nkind, &
971 nmat, nsgf
972 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
973 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
974 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
975 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
976 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
977 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
978
979 NULLIFY (particle_set, atomic_kind_set)
980
981 CALL get_qs_env(qs_env=qs_env, &
982 atomic_kind_set=atomic_kind_set, &
983 qs_kind_set=qs_kind_set, &
984 particle_set=particle_set, &
985 dbcsr_dist=dbcsr_dist, &
986 neighbor_list_id=neighbor_list_id)
987
988 nkind = SIZE(atomic_kind_set)
989 natom = SIZE(particle_set)
990
991 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
992
993 ALLOCATE (first_sgf(natom))
994 ALLOCATE (last_sgf(natom))
995
996 CALL get_particle_set(particle_set, qs_kind_set, &
997 first_sgf=first_sgf, &
998 last_sgf=last_sgf)
999
1000 nmat = 0
1001 IF (nderivative == 0) nmat = 1
1002 IF (nderivative == 1) nmat = 4
1003 IF (nderivative == 2) nmat = 10
1004 cpassert(nmat > 0)
1005
1006 ALLOCATE (row_blk_sizes(natom))
1007 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1008
1009 CALL dbcsr_allocate_matrix_set(matrices, nmat, nimg)
1010
1011 ! Up to 2nd derivative take care to get the symmetries correct
1012 DO img = 1, nimg
1013 DO i = 1, nmat
1014 IF (i .GT. 1) THEN
1015 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
1016 symmetry_type = dbcsr_type_antisymmetric
1017 IF (i .GT. 4) symmetry_type = dbcsr_type_symmetric
1018 ELSE
1019 symmetry_type = dbcsr_type_symmetric
1020 matnames = trim(mnames)//" MATRIX DFTB"
1021 END IF
1022 ALLOCATE (matrices(i, img)%matrix)
1023 CALL dbcsr_create(matrix=matrices(i, img)%matrix, &
1024 name=trim(matnames), &
1025 dist=dbcsr_dist, matrix_type=symmetry_type, &
1026 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1027 nze=0, mutable_work=.true.)
1028 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i, img)%matrix, sab_nl)
1029 END DO
1030 END DO
1031
1032 DEALLOCATE (first_sgf)
1033 DEALLOCATE (last_sgf)
1034
1035 DEALLOCATE (row_blk_sizes)
1036
1037 END SUBROUTINE setup_matrices2
1038
1039END MODULE qs_dftb_matrices
1040
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
mulliken::mulliken_charges
Definition mulliken.F:36
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
atprop_types
Holds information on atomic properties.
Definition atprop_types.F:14
atprop_types::atprop_array_init
subroutine, public atprop_array_init(atarray, natom)
...
Definition atprop_types.F:98
block_p_types
collect pointers to a block of reals
Definition block_p_types.F:14
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
efield_tb_methods
Calculation of electric field contributions in TB.
Definition efield_tb_methods.F:12
efield_tb_methods::efield_tb_matrix
subroutine, public efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
...
Definition efield_tb_methods.F:76
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:333
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_dftb_coulomb
Calculation of Coulomb contributions in DFTB.
Definition qs_dftb_coulomb.F:12
qs_dftb_coulomb::build_dftb_coulomb
subroutine, public build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
...
Definition qs_dftb_coulomb.F:102
qs_dftb_matrices
Calculation of Overlap and Hamiltonian matrices in DFTB.
Definition qs_dftb_matrices.F:12
qs_dftb_matrices::build_dftb_ks_matrix
subroutine, public build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
...
Definition qs_dftb_matrices.F:500
qs_dftb_matrices::orbptr
integer, dimension(16), parameter orbptr
Definition qs_dftb_matrices.F:79
qs_dftb_matrices::build_dftb_matrices
subroutine, public build_dftb_matrices(qs_env, para_env, calculate_forces)
...
Definition qs_dftb_matrices.F:97
qs_dftb_matrices::build_dftb_overlap
subroutine, public build_dftb_overlap(qs_env, nderivative, matrix_s)
...
Definition qs_dftb_matrices.F:663
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::urep_egr
subroutine, public urep_egr(rv, r, erep, derep, n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd)
...
Definition qs_dftb_utils.F:903
qs_dftb_utils::compute_block_sk
subroutine, public compute_block_sk(block, smatij, smatji, rij, ngrd, ngrdcut, dgrd, llm, lmaxi, lmaxj, irow, iatom)
...
Definition qs_dftb_utils.F:273
qs_dftb_utils::iptr
integer, dimension(0:3, 0:3, 0:3, 0:3, 0:3), public iptr
Definition qs_dftb_utils.F:39
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:123
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_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_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:567
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:330
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_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_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
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
atprop_types::atprop_type
type for the atomic properties
Definition atprop_types.F:31
block_p_types::block_p_type
Definition block_p_types.F:23
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_control_types::dftb_control_type
Definition cp_control_types.F:100
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
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_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
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_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
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_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
virial_types::virial_type
Definition virial_types.F:26