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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 2000-2025 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_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_section_types, ONLY: section_vals_get_subs_vals,&
37 section_vals_type,&
38 section_vals_val_get
39 USE kinds, ONLY: default_string_length,&
40 dp
41 USE kpoint_types, ONLY: get_kpoint_info,&
42 kpoint_type
43 USE message_passing, ONLY: mp_para_env_type
44 USE mulliken, ONLY: mulliken_charges
45 USE particle_methods, ONLY: get_particle_set
46 USE particle_types, ONLY: particle_type
47 USE qs_dftb_coulomb, ONLY: build_dftb_coulomb
48 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
49 qs_dftb_pairpot_type
50 USE qs_dftb_utils, ONLY: compute_block_sk,&
51 get_dftb_atom_param,&
52 iptr,&
53 urep_egr
54 USE qs_energy_types, ONLY: qs_energy_type
55 USE qs_environment_types, ONLY: get_qs_env,&
56 qs_environment_type
57 USE qs_force_types, ONLY: qs_force_type
58 USE qs_kind_types, ONLY: get_qs_kind,&
59 get_qs_kind_set,&
60 qs_kind_type
61 USE qs_ks_types, ONLY: get_ks_env,&
62 qs_ks_env_type,&
63 set_ks_env
64 USE qs_mo_types, ONLY: get_mo_set,&
65 mo_set_type
66 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
67 neighbor_list_iterate,&
68 neighbor_list_iterator_create,&
69 neighbor_list_iterator_p_type,&
70 neighbor_list_iterator_release,&
71 neighbor_list_set_p_type
72 USE qs_rho_types, ONLY: qs_rho_get,&
73 qs_rho_type
74 USE virial_methods, ONLY: virial_pair_force
75 USE virial_types, ONLY: virial_type
76#include "./base/base_uses.f90"
77
78 IMPLICIT NONE
79
80 INTEGER, DIMENSION(16), PARAMETER :: orbptr = (/0, 1, 1, 1, &
81 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3/)
82
83 PRIVATE
84
85 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_dftb_matrices'
86
87 PUBLIC :: build_dftb_matrices, build_dftb_ks_matrix, build_dftb_overlap
88
89CONTAINS
90
91! **************************************************************************************************
92!> \brief ...
93!> \param qs_env ...
94!> \param para_env ...
95!> \param calculate_forces ...
96! **************************************************************************************************
97 SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces)
98
99 TYPE(qs_environment_type), POINTER :: qs_env
100 TYPE(mp_para_env_type), POINTER :: para_env
101 LOGICAL, INTENT(IN) :: calculate_forces
102
103 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_matrices'
104
105 INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
106 jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natorb_a, natorb_b, &
107 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
108 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
109 INTEGER, DIMENSION(3) :: cell
110 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
111 LOGICAL :: defined, found, omit_headers, use_virial
112 REAL(kind=dp) :: ddr, dgrd, dr, erep, erepij, f0, foab, &
113 fow, s_cut, urep_cut
114 REAL(kind=dp), DIMENSION(0:3) :: eta_a, eta_b, skself
115 REAL(kind=dp), DIMENSION(10) :: urep
116 REAL(kind=dp), DIMENSION(2) :: surr
117 REAL(kind=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
118 srep
119 REAL(kind=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
120 fmatji, pblock, sblock, scoeff, &
121 smatij, smatji, spxr, wblock
122 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
123 TYPE(atprop_type), POINTER :: atprop
124 TYPE(block_p_type), DIMENSION(2:4) :: dsblocks
125 TYPE(cp_logger_type), POINTER :: logger
126 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w
127 TYPE(dft_control_type), POINTER :: dft_control
128 TYPE(dftb_control_type), POINTER :: dftb_control
129 TYPE(kpoint_type), POINTER :: kpoints
130 TYPE(neighbor_list_iterator_p_type), &
131 DIMENSION(:), POINTER :: nl_iterator
132 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
133 POINTER :: sab_orb
134 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
135 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
136 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
137 POINTER :: dftb_potential
138 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
139 TYPE(qs_energy_type), POINTER :: energy
140 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
141 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
142 TYPE(qs_ks_env_type), POINTER :: ks_env
143 TYPE(qs_rho_type), POINTER :: rho
144 TYPE(virial_type), POINTER :: virial
145
146 CALL timeset(routinen, handle)
147
148 ! set pointers
149 iptr = 0
150 DO la = 0, 3
151 DO lb = 0, 3
152 llm = 0
153 DO l1 = 0, max(la, lb)
154 DO l2 = 0, min(l1, la, lb)
155 DO m = 0, l2
156 llm = llm + 1
157 iptr(l1, l2, m, la, lb) = llm
158 END DO
159 END DO
160 END DO
161 END DO
162 END DO
163
164 NULLIFY (logger, virial, atprop)
165 logger => cp_get_default_logger()
166
167 NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, &
168 qs_kind_set, sab_orb, ks_env)
169
170 CALL get_qs_env(qs_env=qs_env, &
171 energy=energy, &
172 atomic_kind_set=atomic_kind_set, &
173 qs_kind_set=qs_kind_set, &
174 matrix_h_kp=matrix_h, &
175 matrix_s_kp=matrix_s, &
176 atprop=atprop, &
177 dft_control=dft_control, &
178 ks_env=ks_env)
179
180 dftb_control => dft_control%qs_control%dftb_control
181 nimg = dft_control%nimages
182 ! Allocate the overlap and Hamiltonian matrix
183 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
184 nderivatives = 0
185 IF (dftb_control%self_consistent .AND. calculate_forces) nderivatives = 1
186 CALL setup_matrices2(qs_env, nderivatives, nimg, matrix_s, "OVERLAP", sab_orb)
187 CALL setup_matrices2(qs_env, 0, nimg, matrix_h, "CORE HAMILTONIAN", sab_orb)
188 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s)
189 CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
190
191 NULLIFY (dftb_potential)
192 CALL get_qs_env(qs_env=qs_env, dftb_potential=dftb_potential)
193 NULLIFY (particle_set)
194 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
195
196 IF (calculate_forces) THEN
197 NULLIFY (rho, force, matrix_w)
198 CALL get_qs_env(qs_env=qs_env, &
199 rho=rho, &
200 matrix_w_kp=matrix_w, &
201 virial=virial, &
202 force=force)
203 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
204
205 IF (SIZE(matrix_p, 1) == 2) THEN
206 DO img = 1, nimg
207 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
208 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
209 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
210 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
211 END DO
212 END IF
213 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
214 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
215 END IF
216 ! atomic energy decomposition
217 IF (atprop%energy) THEN
218 CALL atprop_array_init(atprop%atecc, natom=SIZE(particle_set))
219 END IF
220
221 NULLIFY (cell_to_index)
222 IF (nimg > 1) THEN
223 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
224 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
225 END IF
226
227 erep = 0._dp
228
229 nkind = SIZE(atomic_kind_set)
230
231 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
232 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
233 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
234 iatom=iatom, jatom=jatom, r=rij, cell=cell)
235 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
236 CALL get_dftb_atom_param(dftb_kind_a, &
237 defined=defined, lmax=lmaxi, skself=skself, &
238 eta=eta_a, natorb=natorb_a)
239 IF (.NOT. defined .OR. natorb_a < 1) cycle
240 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
241 CALL get_dftb_atom_param(dftb_kind_b, &
242 defined=defined, lmax=lmaxj, eta=eta_b, natorb=natorb_b)
243
244 IF (.NOT. defined .OR. natorb_b < 1) cycle
245
246 ! retrieve information on F and S matrix
247 dftb_param_ij => dftb_potential(ikind, jkind)
248 dftb_param_ji => dftb_potential(jkind, ikind)
249 ! assume table size and type is symmetric
250 ngrd = dftb_param_ij%ngrd
251 ngrdcut = dftb_param_ij%ngrdcut
252 dgrd = dftb_param_ij%dgrd
253 ddr = dgrd*0.1_dp
254 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
255 llm = dftb_param_ij%llm
256 fmatij => dftb_param_ij%fmat
257 smatij => dftb_param_ij%smat
258 fmatji => dftb_param_ji%fmat
259 smatji => dftb_param_ji%smat
260 ! repulsive pair potential
261 n_urpoly = dftb_param_ij%n_urpoly
262 urep_cut = dftb_param_ij%urep_cut
263 urep = dftb_param_ij%urep
264 spxr => dftb_param_ij%spxr
265 scoeff => dftb_param_ij%scoeff
266 spdim = dftb_param_ij%spdim
267 s_cut = dftb_param_ij%s_cut
268 srep = dftb_param_ij%srep
269 surr = dftb_param_ij%surr
270
271 dr = sqrt(sum(rij(:)**2))
272 IF (nint(dr/dgrd) <= ngrdcut) THEN
273
274 IF (nimg == 1) THEN
275 ic = 1
276 ELSE
277 ic = cell_to_index(cell(1), cell(2), cell(3))
278 cpassert(ic > 0)
279 END IF
280
281 icol = max(iatom, jatom)
282 irow = min(iatom, jatom)
283 NULLIFY (sblock, fblock)
284 CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, &
285 row=irow, col=icol, block=sblock, found=found)
286 cpassert(found)
287 CALL dbcsr_get_block_p(matrix=matrix_h(1, ic)%matrix, &
288 row=irow, col=icol, block=fblock, found=found)
289 cpassert(found)
290
291 IF (calculate_forces) THEN
292 NULLIFY (pblock)
293 CALL dbcsr_get_block_p(matrix=matrix_p(1, ic)%matrix, &
294 row=irow, col=icol, block=pblock, found=found)
295 cpassert(ASSOCIATED(pblock))
296 NULLIFY (wblock)
297 CALL dbcsr_get_block_p(matrix=matrix_w(1, ic)%matrix, &
298 row=irow, col=icol, block=wblock, found=found)
299 cpassert(ASSOCIATED(wblock))
300 IF (dftb_control%self_consistent) THEN
301 DO i = 2, 4
302 NULLIFY (dsblocks(i)%block)
303 CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, &
304 row=irow, col=icol, block=dsblocks(i)%block, found=found)
305 cpassert(found)
306 END DO
307 END IF
308 END IF
309
310 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
311 ! diagonal block
312 DO i = 1, natorb_a
313 sblock(i, i) = sblock(i, i) + 1._dp
314 fblock(i, i) = fblock(i, i) + skself(orbptr(i))
315 END DO
316 ELSE
317 ! off-diagonal block
318 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
319 llm, lmaxi, lmaxj, irow, iatom)
320 CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, &
321 llm, lmaxi, lmaxj, irow, iatom)
322 IF (calculate_forces) THEN
323 force_ab = 0._dp
324 force_w = 0._dp
325 n1 = SIZE(fblock, 1)
326 n2 = SIZE(fblock, 2)
327 ! make sure that displacement is in the correct direction depending on the position
328 ! of the block (upper or lower triangle)
329 f0 = 1.0_dp
330 IF (irow == iatom) f0 = -1.0_dp
331
332 ALLOCATE (dfblock(n1, n2), dsblock(n1, n2))
333
334 DO i = 1, 3
335 drij = rij
336 dfblock = 0._dp; dsblock = 0._dp
337
338 drij(i) = rij(i) - ddr*f0
339 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
340 llm, lmaxi, lmaxj, irow, iatom)
341 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
342 llm, lmaxi, lmaxj, irow, iatom)
343
344 dsblock = -dsblock
345 dfblock = -dfblock
346
347 drij(i) = rij(i) + ddr*f0
348 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
349 llm, lmaxi, lmaxj, irow, iatom)
350 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
351 llm, lmaxi, lmaxj, irow, iatom)
352
353 dfblock = dfblock/(2.0_dp*ddr)
354 dsblock = dsblock/(2.0_dp*ddr)
355
356 foab = 2.0_dp*sum(dfblock*pblock)
357 fow = -2.0_dp*sum(dsblock*wblock)
358
359 force_ab(i) = force_ab(i) + foab
360 force_w(i) = force_w(i) + fow
361 IF (dftb_control%self_consistent) THEN
362 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
363 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
364 END IF
365 END DO
366 IF (use_virial) THEN
367 IF (iatom == jatom) f0 = 0.5_dp*f0
368 CALL virial_pair_force(virial%pv_virial, -f0, force_ab, rij)
369 CALL virial_pair_force(virial%pv_virial, -f0, force_w, rij)
370 END IF
371 DEALLOCATE (dfblock, dsblock)
372 END IF
373 END IF
374
375 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
376 atom_a = atom_of_kind(iatom)
377 atom_b = atom_of_kind(jatom)
378 IF (irow == iatom) force_ab = -force_ab
379 IF (irow == iatom) force_w = -force_w
380 force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:)
381 force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:)
382 force(ikind)%overlap(:, atom_a) = force(ikind)%overlap(:, atom_a) - force_w(:)
383 force(jkind)%overlap(:, atom_b) = force(jkind)%overlap(:, atom_b) + force_w(:)
384 END IF
385
386 END IF
387
388 ! repulsive potential
389 IF ((dr <= urep_cut .OR. spdim > 0) .AND. dr > 0.001_dp) THEN
390 erepij = 0._dp
391 CALL urep_egr(rij, dr, erepij, force_rr, &
392 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
393 erep = erep + erepij
394 IF (atprop%energy) THEN
395 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
396 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
397 END IF
398 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
399 atom_a = atom_of_kind(iatom)
400 atom_b = atom_of_kind(jatom)
401 force(ikind)%repulsive(:, atom_a) = &
402 force(ikind)%repulsive(:, atom_a) - force_rr(:)
403 force(jkind)%repulsive(:, atom_b) = &
404 force(jkind)%repulsive(:, atom_b) + force_rr(:)
405 IF (use_virial) THEN
406 f0 = -1.0_dp
407 IF (iatom == jatom) f0 = -0.5_dp
408 CALL virial_pair_force(virial%pv_virial, f0, force_rr, rij)
409 END IF
410 END IF
411 END IF
412
413 END DO
414 CALL neighbor_list_iterator_release(nl_iterator)
415
416 DO i = 1, SIZE(matrix_s, 1)
417 DO img = 1, nimg
418 CALL dbcsr_finalize(matrix_s(i, img)%matrix)
419 END DO
420 END DO
421 DO i = 1, SIZE(matrix_h, 1)
422 DO img = 1, nimg
423 CALL dbcsr_finalize(matrix_h(i, img)%matrix)
424 END DO
425 END DO
426
427 ! set repulsive energy
428 CALL para_env%sum(erep)
429 energy%repulsive = erep
430
431 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
432 IF (btest(cp_print_key_should_output(logger%iter_info, &
433 qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
434 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
435 extension=".Log")
436 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
437 after = min(max(after, 1), 16)
438 DO img = 1, nimg
439 CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, &
440 output_unit=iw, omit_headers=omit_headers)
441 END DO
442
443 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
444 "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
445 END IF
446
447 IF (btest(cp_print_key_should_output(logger%iter_info, &
448 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
449 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
450 extension=".Log")
451 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
452 after = min(max(after, 1), 16)
453 DO img = 1, nimg
454 CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, &
455 output_unit=iw, omit_headers=omit_headers)
456
457 IF (btest(cp_print_key_should_output(logger%iter_info, &
458 qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
459 DO i = 2, SIZE(matrix_s, 1)
460 CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, &
461 output_unit=iw, omit_headers=omit_headers)
462 END DO
463 END IF
464 END DO
465
466 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
467 "DFT%PRINT%AO_MATRICES/OVERLAP")
468 END IF
469
470 IF (calculate_forces) THEN
471 IF (SIZE(matrix_p, 1) == 2) THEN
472 DO img = 1, nimg
473 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, alpha_scalar=1.0_dp, &
474 beta_scalar=-1.0_dp)
475 END DO
476 END IF
477 END IF
478
479 CALL timestop(handle)
480
481 END SUBROUTINE build_dftb_matrices
482
483! **************************************************************************************************
484!> \brief ...
485!> \param qs_env ...
486!> \param calculate_forces ...
487!> \param just_energy ...
488! **************************************************************************************************
489 SUBROUTINE build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
490 TYPE(qs_environment_type), POINTER :: qs_env
491 LOGICAL, INTENT(in) :: calculate_forces, just_energy
492
493 CHARACTER(len=*), PARAMETER :: routinen = 'build_dftb_ks_matrix'
494
495 INTEGER :: atom_a, handle, iatom, ikind, img, &
496 ispin, natom, nkind, nspins, &
497 output_unit
498 REAL(kind=dp) :: pc_ener, qmmm_el, zeff
499 REAL(kind=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers
500 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
501 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
502 TYPE(cp_logger_type), POINTER :: logger
503 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs
504 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
505 TYPE(dbcsr_type), POINTER :: mo_coeff
506 TYPE(dft_control_type), POINTER :: dft_control
507 TYPE(mp_para_env_type), POINTER :: para_env
508 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
509 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
510 TYPE(qs_energy_type), POINTER :: energy
511 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
512 TYPE(qs_ks_env_type), POINTER :: ks_env
513 TYPE(qs_rho_type), POINTER :: rho
514 TYPE(section_vals_type), POINTER :: scf_section
515
516 CALL timeset(routinen, handle)
517 NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
518 ks_matrix, rho, energy)
519 logger => cp_get_default_logger()
520 cpassert(ASSOCIATED(qs_env))
521
522 CALL get_qs_env(qs_env, &
523 dft_control=dft_control, &
524 atomic_kind_set=atomic_kind_set, &
525 qs_kind_set=qs_kind_set, &
526 matrix_h_kp=matrix_h, &
527 para_env=para_env, &
528 ks_env=ks_env, &
529 matrix_ks_kp=ks_matrix, &
530 rho=rho, &
531 energy=energy)
532
533 energy%hartree = 0.0_dp
534 energy%qmmm_el = 0.0_dp
535
536 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
537 nspins = dft_control%nspins
538 cpassert(ASSOCIATED(matrix_h))
539 cpassert(ASSOCIATED(rho))
540 cpassert(SIZE(ks_matrix) > 0)
541
542 DO ispin = 1, nspins
543 DO img = 1, SIZE(ks_matrix, 2)
544 ! copy the core matrix into the fock matrix
545 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
546 END DO
547 END DO
548
549 IF (dft_control%qs_control%dftb_control%self_consistent) THEN
550 ! Mulliken charges
551 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
552 matrix_s_kp=matrix_s)
553 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
554 natom = SIZE(particle_set)
555 ALLOCATE (charges(natom, nspins))
556 !
557 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
558 !
559 ALLOCATE (mcharge(natom))
560 nkind = SIZE(atomic_kind_set)
561 DO ikind = 1, nkind
562 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
563 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
564 CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
565 DO iatom = 1, natom
566 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
567 mcharge(atom_a) = zeff - sum(charges(atom_a, 1:nspins))
568 END DO
569 END DO
570 DEALLOCATE (charges)
571
572 CALL build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, &
573 calculate_forces, just_energy)
574
575 CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, &
576 calculate_forces, just_energy)
577
578 DEALLOCATE (mcharge)
579
580 END IF
581
582 IF (qs_env%qmmm) THEN
583 cpassert(SIZE(ks_matrix, 2) == 1)
584 DO ispin = 1, nspins
585 ! If QM/MM sumup the 1el Hamiltonian
586 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
587 1.0_dp, 1.0_dp)
588 CALL qs_rho_get(rho, rho_ao=matrix_p1)
589 ! Compute QM/MM Energy
590 CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
591 matrix_p1(ispin)%matrix, qmmm_el)
592 energy%qmmm_el = energy%qmmm_el + qmmm_el
593 END DO
594 pc_ener = qs_env%ks_qmmm_env%pc_ener
595 energy%qmmm_el = energy%qmmm_el + pc_ener
596 END IF
597
598 energy%total = energy%core + energy%hartree + energy%qmmm_el + energy%efield + &
599 energy%repulsive + energy%dispersion + energy%dftb3
600
601 IF (dft_control%qs_control%dftb_control%self_consistent) THEN
602 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
603 extension=".scfLog")
604 IF (output_unit > 0) THEN
605 WRITE (unit=output_unit, fmt="(/,(T9,A,T60,F20.10))") &
606 "Repulsive pair potential energy: ", energy%repulsive, &
607 "Zeroth order Hamiltonian energy: ", energy%core, &
608 "Charge fluctuation energy: ", energy%hartree, &
609 "London dispersion energy: ", energy%dispersion
610 IF (abs(energy%efield) > 1.e-12_dp) THEN
611 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
612 "Electric field interaction energy: ", energy%efield
613 END IF
614 IF (dft_control%qs_control%dftb_control%dftb3_diagonal) THEN
615 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
616 "DFTB3 3rd Order Energy Correction ", energy%dftb3
617 END IF
618 IF (qs_env%qmmm) THEN
619 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
620 "QM/MM Electrostatic energy: ", energy%qmmm_el
621 END IF
622 END IF
623 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
624 "PRINT%DETAILED_ENERGY")
625 END IF
626 ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C (plus occupation numbers)
627 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
628 cpassert(SIZE(ks_matrix, 2) == 1)
629 block
630 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
631 CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
632 DO ispin = 1, SIZE(mo_derivs)
633 CALL get_mo_set(mo_set=mo_array(ispin), &
634 mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
635 IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN
636 cpabort("")
637 END IF
638 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
639 0.0_dp, mo_derivs(ispin)%matrix)
640 END DO
641 END block
642 END IF
643
644 CALL timestop(handle)
645
646 END SUBROUTINE build_dftb_ks_matrix
647
648! **************************************************************************************************
649!> \brief ...
650!> \param qs_env ...
651!> \param nderivative ...
652!> \param matrix_s ...
653! **************************************************************************************************
654 SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s)
655
656 TYPE(qs_environment_type), POINTER :: qs_env
657 INTEGER, INTENT(IN) :: nderivative
658 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
659
660 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_overlap'
661
662 INTEGER :: handle, i, iatom, icol, ikind, indder, irow, j, jatom, jkind, l1, l2, la, lb, &
663 llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind
664 LOGICAL :: defined, found
665 REAL(kind=dp) :: ddr, dgrd, dr, f0
666 REAL(kind=dp), DIMENSION(0:3) :: skself
667 REAL(kind=dp), DIMENSION(3) :: drij, rij
668 REAL(kind=dp), DIMENSION(:, :), POINTER :: dsblock, dsblockm, sblock, smatij, smatji
669 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dsblock1
670 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
671 TYPE(block_p_type), DIMENSION(2:10) :: dsblocks
672 TYPE(cp_logger_type), POINTER :: logger
673 TYPE(dft_control_type), POINTER :: dft_control
674 TYPE(dftb_control_type), POINTER :: dftb_control
675 TYPE(neighbor_list_iterator_p_type), &
676 DIMENSION(:), POINTER :: nl_iterator
677 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
678 POINTER :: sab_orb
679 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
680 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
681 POINTER :: dftb_potential
682 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
683 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
684
685 CALL timeset(routinen, handle)
686
687 ! set pointers
688 iptr = 0
689 DO la = 0, 3
690 DO lb = 0, 3
691 llm = 0
692 DO l1 = 0, max(la, lb)
693 DO l2 = 0, min(l1, la, lb)
694 DO m = 0, l2
695 llm = llm + 1
696 iptr(l1, l2, m, la, lb) = llm
697 END DO
698 END DO
699 END DO
700 END DO
701 END DO
702
703 NULLIFY (logger)
704 logger => cp_get_default_logger()
705
706 NULLIFY (atomic_kind_set, qs_kind_set, sab_orb)
707
708 CALL get_qs_env(qs_env=qs_env, &
709 atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
710 dft_control=dft_control)
711
712 dftb_control => dft_control%qs_control%dftb_control
713
714 NULLIFY (dftb_potential)
715 CALL get_qs_env(qs_env=qs_env, &
716 dftb_potential=dftb_potential)
717
718 nkind = SIZE(atomic_kind_set)
719
720 ! Allocate the overlap matrix
721 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
722 CALL setup_matrices1(qs_env, nderivative, matrix_s, 'OVERLAP', sab_orb)
723
724 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
725 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
726 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
727 iatom=iatom, jatom=jatom, r=rij)
728
729 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
730 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
731 CALL get_dftb_atom_param(dftb_kind_a, &
732 defined=defined, lmax=lmaxi, skself=skself, &
733 natorb=natorb_a)
734
735 IF (.NOT. defined .OR. natorb_a < 1) cycle
736
737 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
738 CALL get_dftb_atom_param(dftb_kind_b, &
739 defined=defined, lmax=lmaxj, natorb=natorb_b)
740
741 IF (.NOT. defined .OR. natorb_b < 1) cycle
742
743 ! retrieve information on F and S matrix
744 dftb_param_ij => dftb_potential(ikind, jkind)
745 dftb_param_ji => dftb_potential(jkind, ikind)
746 ! assume table size and type is symmetric
747 ngrd = dftb_param_ij%ngrd
748 ngrdcut = dftb_param_ij%ngrdcut
749 dgrd = dftb_param_ij%dgrd
750 ddr = dgrd*0.1_dp
751 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
752 llm = dftb_param_ij%llm
753 smatij => dftb_param_ij%smat
754 smatji => dftb_param_ji%smat
755
756 dr = sqrt(sum(rij(:)**2))
757 IF (nint(dr/dgrd) <= ngrdcut) THEN
758
759 icol = max(iatom, jatom); irow = min(iatom, jatom)
760
761 NULLIFY (sblock)
762 CALL dbcsr_get_block_p(matrix=matrix_s(1)%matrix, &
763 row=irow, col=icol, block=sblock, found=found)
764 cpassert(found)
765
766 IF (nderivative .GT. 0) THEN
767 DO i = 2, SIZE(matrix_s, 1)
768 NULLIFY (dsblocks(i)%block)
769 CALL dbcsr_get_block_p(matrix=matrix_s(i)%matrix, &
770 row=irow, col=icol, block=dsblocks(i)%block, found=found)
771 END DO
772 END IF
773
774 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
775 ! diagonal block
776 DO i = 1, natorb_a
777 sblock(i, i) = sblock(i, i) + 1._dp
778 END DO
779 ELSE
780 ! off-diagonal block
781 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
782 llm, lmaxi, lmaxj, irow, iatom)
783
784 IF (nderivative .GE. 1) THEN
785 n1 = SIZE(sblock, 1); n2 = SIZE(sblock, 2)
786 indder = 1 ! used to put the 2nd derivatives in the correct matric (5=xx,8=yy,10=zz)
787
788 ALLOCATE (dsblock1(n1, n2, 3), dsblock(n1, n2), dsblockm(n1, n2))
789 dsblock1 = 0.0_dp
790 DO i = 1, 3
791 dsblock = 0._dp; dsblockm = 0.0_dp
792 drij = rij
793 f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
794
795 drij(i) = rij(i) - ddr*f0
796 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
797 llm, lmaxi, lmaxj, irow, iatom)
798
799 drij(i) = rij(i) + ddr*f0
800 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
801 llm, lmaxi, lmaxj, irow, iatom)
802
803 dsblock1(:, :, i) = (dsblock + dsblockm)
804 dsblock = dsblock - dsblockm
805 dsblock = dsblock/(2.0_dp*ddr)
806
807 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
808 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
809 IF (nderivative .GT. 1) THEN
810 indder = indder + 5 - i
811 dsblocks(indder)%block = 0.0_dp
812 dsblocks(indder)%block = dsblocks(indder)%block + &
813 (dsblock1(:, :, i) - 2.0_dp*sblock)/ddr**2
814 END IF
815 END DO
816
817 IF (nderivative .GT. 1) THEN
818 DO i = 1, 2
819 DO j = i + 1, 3
820 dsblock = 0._dp; dsblockm = 0.0_dp
821 drij = rij
822 f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
823
824 drij(i) = rij(i) - ddr*f0; drij(j) = rij(j) - ddr*f0
825 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
826 llm, lmaxi, lmaxj, irow, iatom)
827
828 drij(i) = rij(i) + ddr*f0; drij(j) = rij(j) + ddr*f0
829 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
830 llm, lmaxi, lmaxj, irow, iatom)
831
832 indder = 2 + 2*i + j
833 dsblocks(indder)%block = 0.0_dp
834 dsblocks(indder)%block = &
835 dsblocks(indder)%block + ( &
836 dsblock + dsblockm - dsblock1(:, :, i) - dsblock1(:, :, j) + 2.0_dp*sblock)/(2.0_dp*ddr**2)
837 END DO
838 END DO
839 END IF
840
841 DEALLOCATE (dsblock1, dsblock, dsblockm)
842 END IF
843 END IF
844 END IF
845 END DO
846 CALL neighbor_list_iterator_release(nl_iterator)
847
848 DO i = 1, SIZE(matrix_s, 1)
849 CALL dbcsr_finalize(matrix_s(i)%matrix)
850 END DO
851
852 CALL timestop(handle)
853
854 END SUBROUTINE build_dftb_overlap
855
856! **************************************************************************************************
857!> \brief ...
858!> \param qs_env ...
859!> \param nderivative ...
860!> \param matrices ...
861!> \param mnames ...
862!> \param sab_nl ...
863! **************************************************************************************************
864 SUBROUTINE setup_matrices1(qs_env, nderivative, matrices, mnames, sab_nl)
865
866 TYPE(qs_environment_type), POINTER :: qs_env
867 INTEGER, INTENT(IN) :: nderivative
868 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices
869 CHARACTER(LEN=*) :: mnames
870 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
871 POINTER :: sab_nl
872
873 CHARACTER(1) :: symmetry_type
874 CHARACTER(LEN=default_string_length) :: matnames
875 INTEGER :: i, natom, neighbor_list_id, nkind, nmat, &
876 nsgf
877 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
878 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
879 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
880 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
881 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
882 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
883
884 NULLIFY (particle_set, atomic_kind_set)
885
886 CALL get_qs_env(qs_env=qs_env, &
887 atomic_kind_set=atomic_kind_set, &
888 qs_kind_set=qs_kind_set, &
889 particle_set=particle_set, &
890 dbcsr_dist=dbcsr_dist, &
891 neighbor_list_id=neighbor_list_id)
892
893 nkind = SIZE(atomic_kind_set)
894 natom = SIZE(particle_set)
895
896 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
897
898 ALLOCATE (first_sgf(natom))
899 ALLOCATE (last_sgf(natom))
900
901 CALL get_particle_set(particle_set, qs_kind_set, &
902 first_sgf=first_sgf, &
903 last_sgf=last_sgf)
904
905 nmat = 0
906 IF (nderivative == 0) nmat = 1
907 IF (nderivative == 1) nmat = 4
908 IF (nderivative == 2) nmat = 10
909 cpassert(nmat > 0)
910
911 ALLOCATE (row_blk_sizes(natom))
912 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
913
914 CALL dbcsr_allocate_matrix_set(matrices, nmat)
915
916 ! Up to 2nd derivative take care to get the symmetries correct
917 DO i = 1, nmat
918 IF (i .GT. 1) THEN
919 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
920 symmetry_type = dbcsr_type_antisymmetric
921 IF (i .GT. 4) symmetry_type = dbcsr_type_symmetric
922 ELSE
923 symmetry_type = dbcsr_type_symmetric
924 matnames = trim(mnames)//" MATRIX DFTB"
925 END IF
926 ALLOCATE (matrices(i)%matrix)
927 CALL dbcsr_create(matrix=matrices(i)%matrix, &
928 name=trim(matnames), &
929 dist=dbcsr_dist, matrix_type=symmetry_type, &
930 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
931 mutable_work=.true.)
932 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i)%matrix, sab_nl)
933 END DO
934
935 DEALLOCATE (first_sgf)
936 DEALLOCATE (last_sgf)
937
938 DEALLOCATE (row_blk_sizes)
939
940 END SUBROUTINE setup_matrices1
941
942! **************************************************************************************************
943!> \brief ...
944!> \param qs_env ...
945!> \param nderivative ...
946!> \param nimg ...
947!> \param matrices ...
948!> \param mnames ...
949!> \param sab_nl ...
950! **************************************************************************************************
951 SUBROUTINE setup_matrices2(qs_env, nderivative, nimg, matrices, mnames, sab_nl)
952
953 TYPE(qs_environment_type), POINTER :: qs_env
954 INTEGER, INTENT(IN) :: nderivative, nimg
955 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrices
956 CHARACTER(LEN=*) :: mnames
957 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
958 POINTER :: sab_nl
959
960 CHARACTER(1) :: symmetry_type
961 CHARACTER(LEN=default_string_length) :: matnames
962 INTEGER :: i, img, natom, neighbor_list_id, nkind, &
963 nmat, nsgf
964 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
965 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
966 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
967 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
968 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
969 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
970
971 NULLIFY (particle_set, atomic_kind_set)
972
973 CALL get_qs_env(qs_env=qs_env, &
974 atomic_kind_set=atomic_kind_set, &
975 qs_kind_set=qs_kind_set, &
976 particle_set=particle_set, &
977 dbcsr_dist=dbcsr_dist, &
978 neighbor_list_id=neighbor_list_id)
979
980 nkind = SIZE(atomic_kind_set)
981 natom = SIZE(particle_set)
982
983 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
984
985 ALLOCATE (first_sgf(natom))
986 ALLOCATE (last_sgf(natom))
987
988 CALL get_particle_set(particle_set, qs_kind_set, &
989 first_sgf=first_sgf, &
990 last_sgf=last_sgf)
991
992 nmat = 0
993 IF (nderivative == 0) nmat = 1
994 IF (nderivative == 1) nmat = 4
995 IF (nderivative == 2) nmat = 10
996 cpassert(nmat > 0)
997
998 ALLOCATE (row_blk_sizes(natom))
999 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1000
1001 CALL dbcsr_allocate_matrix_set(matrices, nmat, nimg)
1002
1003 ! Up to 2nd derivative take care to get the symmetries correct
1004 DO img = 1, nimg
1005 DO i = 1, nmat
1006 IF (i .GT. 1) THEN
1007 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
1008 symmetry_type = dbcsr_type_antisymmetric
1009 IF (i .GT. 4) symmetry_type = dbcsr_type_symmetric
1010 ELSE
1011 symmetry_type = dbcsr_type_symmetric
1012 matnames = trim(mnames)//" MATRIX DFTB"
1013 END IF
1014 ALLOCATE (matrices(i, img)%matrix)
1015 CALL dbcsr_create(matrix=matrices(i, img)%matrix, &
1016 name=trim(matnames), &
1017 dist=dbcsr_dist, matrix_type=symmetry_type, &
1018 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1019 mutable_work=.true.)
1020 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i, img)%matrix, sab_nl)
1021 END DO
1022 END DO
1023
1024 DEALLOCATE (first_sgf)
1025 DEALLOCATE (last_sgf)
1026
1027 DEALLOCATE (row_blk_sizes)
1028
1029 END SUBROUTINE setup_matrices2
1030
1031END MODULE qs_dftb_matrices
1032
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
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:87
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
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:853
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:1063
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:731
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:1047
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:365
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:490
qs_dftb_matrices::orbptr
integer, dimension(16), parameter orbptr
Definition qs_dftb_matrices.F:80
qs_dftb_matrices::build_dftb_matrices
subroutine, public build_dftb_matrices(qs_env, para_env, calculate_forces)
...
Definition qs_dftb_matrices.F:98
qs_dftb_matrices::build_dftb_overlap
subroutine, public build_dftb_overlap(qs_env, nderivative, matrix_s)
...
Definition qs_dftb_matrices.F:655
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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
qs_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_pp, 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:572
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_pp, 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:333
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:142
virial_types
Definition virial_types.F:13
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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:570
cp_control_types::dftb_control_type
Definition cp_control_types.F:111
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
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:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_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:136
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