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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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculation of Overlap and Hamiltonian matrices in DFTB
10!> \author JGH
11! **************************************************************************************************
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_constants, ONLY: tblite_scc_mixer_auto
37 USE input_section_types, ONLY: section_vals_get_subs_vals,&
38 section_vals_type,&
39 section_vals_val_get
40 USE kinds, ONLY: default_string_length,&
41 dp
42 USE kpoint_types, ONLY: get_kpoint_info,&
43 kpoint_type
44 USE message_passing, ONLY: mp_para_env_type
45 USE mulliken, ONLY: mulliken_charges
46 USE particle_methods, ONLY: get_particle_set
47 USE particle_types, ONLY: particle_type
48 USE qs_charge_mixing, ONLY: charge_mixing
49 USE qs_dftb_coulomb, ONLY: build_dftb_coulomb
50 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
51 qs_dftb_pairpot_type
52 USE qs_dftb_utils, ONLY: compute_block_sk,&
53 get_dftb_atom_param,&
54 iptr,&
55 urep_egr
56 USE qs_energy_types, ONLY: qs_energy_type
57 USE qs_environment_types, ONLY: get_qs_env,&
58 qs_environment_type
59 USE qs_force_types, ONLY: qs_force_type
60 USE qs_kind_types, ONLY: get_qs_kind,&
61 get_qs_kind_set,&
62 qs_kind_type
63 USE qs_ks_types, ONLY: get_ks_env,&
64 qs_ks_env_type,&
65 set_ks_env
66 USE qs_mo_types, ONLY: get_mo_set,&
67 mo_set_type
68 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
69 neighbor_list_iterate,&
70 neighbor_list_iterator_create,&
71 neighbor_list_iterator_p_type,&
72 neighbor_list_iterator_release,&
73 neighbor_list_set_p_type
74 USE qs_rho_types, ONLY: qs_rho_get,&
75 qs_rho_type
76 USE qs_scf_types, ONLY: qs_scf_env_type
77 USE virial_methods, ONLY: virial_pair_force
78 USE virial_types, ONLY: virial_type
79#include "./base/base_uses.f90"
80
81 IMPLICIT NONE
82
83 INTEGER, DIMENSION(16), PARAMETER :: orbptr = [0, 1, 1, 1, &
84 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3]
85
86 PRIVATE
87
88 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'qs_dftb_matrices'
89 REAL(kind=dp), PARAMETER, PRIVATE :: dftb_fd_deriv_step = 1.0e-3_dp
90
91 PUBLIC :: build_dftb_matrices, build_dftb_ks_matrix, build_dftb_overlap
92
93CONTAINS
94
95! **************************************************************************************************
96!> \brief ...
97!> \param qs_env ...
98!> \param para_env ...
99!> \param calculate_forces ...
100! **************************************************************************************************
101 SUBROUTINE build_dftb_matrices(qs_env, para_env, calculate_forces)
102
103 TYPE(qs_environment_type), POINTER :: qs_env
104 TYPE(mp_para_env_type), POINTER :: para_env
105 LOGICAL, INTENT(IN) :: calculate_forces
106
107 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_matrices'
108
109 INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
110 jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natorb_a, natorb_b, &
111 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
112 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
113 INTEGER, DIMENSION(3) :: cell
114 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
115 LOGICAL :: defined, found, omit_headers, use_virial
116 REAL(kind=dp) :: ddr, dgrd, dr, erep, erepij, f0, foab, &
117 fow, s_cut, urep_cut
118 REAL(kind=dp), DIMENSION(0:3) :: eta_a, eta_b, skself
119 REAL(kind=dp), DIMENSION(10) :: urep
120 REAL(kind=dp), DIMENSION(2) :: surr
121 REAL(kind=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
122 srep
123 REAL(kind=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
124 fmatji, pblock, sblock, scoeff, &
125 smatij, smatji, spxr, wblock
126 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
127 TYPE(atprop_type), POINTER :: atprop
128 TYPE(block_p_type), DIMENSION(2:4) :: dsblocks
129 TYPE(cp_logger_type), POINTER :: logger
130 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_w
131 TYPE(dft_control_type), POINTER :: dft_control
132 TYPE(dftb_control_type), POINTER :: dftb_control
133 TYPE(kpoint_type), POINTER :: kpoints
134 TYPE(neighbor_list_iterator_p_type), &
135 DIMENSION(:), POINTER :: nl_iterator
136 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
137 POINTER :: sab_orb
138 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
139 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
140 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
141 POINTER :: dftb_potential
142 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
143 TYPE(qs_energy_type), POINTER :: energy
144 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
145 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
146 TYPE(qs_ks_env_type), POINTER :: ks_env
147 TYPE(qs_rho_type), POINTER :: rho
148 TYPE(virial_type), POINTER :: virial
149
150 CALL timeset(routinen, handle)
151
152 ! set pointers
153 iptr = 0
154 DO la = 0, 3
155 DO lb = 0, 3
156 llm = 0
157 DO l1 = 0, max(la, lb)
158 DO l2 = 0, min(l1, la, lb)
159 DO m = 0, l2
160 llm = llm + 1
161 iptr(l1, l2, m, la, lb) = llm
162 END DO
163 END DO
164 END DO
165 END DO
166 END DO
167
168 NULLIFY (logger, virial, atprop)
169 logger => cp_get_default_logger()
170
171 NULLIFY (matrix_h, matrix_s, matrix_p, matrix_w, atomic_kind_set, &
172 qs_kind_set, sab_orb, ks_env)
173
174 CALL get_qs_env(qs_env=qs_env, &
175 energy=energy, &
176 atomic_kind_set=atomic_kind_set, &
177 qs_kind_set=qs_kind_set, &
178 matrix_h_kp=matrix_h, &
179 matrix_s_kp=matrix_s, &
180 atprop=atprop, &
181 dft_control=dft_control, &
182 ks_env=ks_env)
183
184 dftb_control => dft_control%qs_control%dftb_control
185 nimg = dft_control%nimages
186 ! Allocate the overlap and Hamiltonian matrix
187 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
188 nderivatives = 0
189 IF (dftb_control%self_consistent .AND. calculate_forces) nderivatives = 1
190 CALL setup_matrices2(qs_env, nderivatives, nimg, matrix_s, "OVERLAP", sab_orb)
191 CALL setup_matrices2(qs_env, 0, nimg, matrix_h, "CORE HAMILTONIAN", sab_orb)
192 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s)
193 CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
194
195 NULLIFY (dftb_potential)
196 CALL get_qs_env(qs_env=qs_env, dftb_potential=dftb_potential)
197 NULLIFY (particle_set)
198 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
199
200 IF (calculate_forces) THEN
201 NULLIFY (rho, force, matrix_w)
202 CALL get_qs_env(qs_env=qs_env, &
203 rho=rho, &
204 matrix_w_kp=matrix_w, &
205 virial=virial, &
206 force=force)
207 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
208
209 IF (SIZE(matrix_p, 1) == 2) THEN
210 DO img = 1, nimg
211 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
212 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
213 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
214 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
215 END DO
216 END IF
217 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
218 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
219 END IF
220 ! atomic energy decomposition
221 IF (atprop%energy) THEN
222 CALL atprop_array_init(atprop%atecc, natom=SIZE(particle_set))
223 END IF
224
225 NULLIFY (cell_to_index)
226 IF (nimg > 1) THEN
227 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
228 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
229 END IF
230
231 erep = 0._dp
232
233 nkind = SIZE(atomic_kind_set)
234
235 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
236 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
237 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
238 iatom=iatom, jatom=jatom, r=rij, cell=cell)
239 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
240 CALL get_dftb_atom_param(dftb_kind_a, &
241 defined=defined, lmax=lmaxi, skself=skself, &
242 eta=eta_a, natorb=natorb_a)
243 IF (.NOT. defined .OR. natorb_a < 1) cycle
244 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
245 CALL get_dftb_atom_param(dftb_kind_b, &
246 defined=defined, lmax=lmaxj, eta=eta_b, natorb=natorb_b)
247
248 IF (.NOT. defined .OR. natorb_b < 1) cycle
249
250 ! retrieve information on F and S matrix
251 dftb_param_ij => dftb_potential(ikind, jkind)
252 dftb_param_ji => dftb_potential(jkind, ikind)
253 ! assume table size and type is symmetric
254 ngrd = dftb_param_ij%ngrd
255 ngrdcut = dftb_param_ij%ngrdcut
256 dgrd = dftb_param_ij%dgrd
257 ddr = dgrd*dftb_fd_deriv_step
258 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
259 llm = dftb_param_ij%llm
260 fmatij => dftb_param_ij%fmat
261 smatij => dftb_param_ij%smat
262 fmatji => dftb_param_ji%fmat
263 smatji => dftb_param_ji%smat
264 ! repulsive pair potential
265 n_urpoly = dftb_param_ij%n_urpoly
266 urep_cut = dftb_param_ij%urep_cut
267 urep = dftb_param_ij%urep
268 spxr => dftb_param_ij%spxr
269 scoeff => dftb_param_ij%scoeff
270 spdim = dftb_param_ij%spdim
271 s_cut = dftb_param_ij%s_cut
272 srep = dftb_param_ij%srep
273 surr = dftb_param_ij%surr
274
275 dr = sqrt(sum(rij(:)**2))
276 IF (nint(dr/dgrd) <= ngrdcut) THEN
277
278 IF (nimg == 1) THEN
279 ic = 1
280 ELSE
281 ic = cell_to_index(cell(1), cell(2), cell(3))
282 cpassert(ic > 0)
283 END IF
284
285 icol = max(iatom, jatom)
286 irow = min(iatom, jatom)
287 NULLIFY (sblock, fblock)
288 CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, &
289 row=irow, col=icol, block=sblock, found=found)
290 cpassert(found)
291 CALL dbcsr_get_block_p(matrix=matrix_h(1, ic)%matrix, &
292 row=irow, col=icol, block=fblock, found=found)
293 cpassert(found)
294
295 IF (calculate_forces) THEN
296 NULLIFY (pblock)
297 CALL dbcsr_get_block_p(matrix=matrix_p(1, ic)%matrix, &
298 row=irow, col=icol, block=pblock, found=found)
299 cpassert(ASSOCIATED(pblock))
300 NULLIFY (wblock)
301 CALL dbcsr_get_block_p(matrix=matrix_w(1, ic)%matrix, &
302 row=irow, col=icol, block=wblock, found=found)
303 cpassert(ASSOCIATED(wblock))
304 IF (dftb_control%self_consistent) THEN
305 DO i = 2, 4
306 NULLIFY (dsblocks(i)%block)
307 CALL dbcsr_get_block_p(matrix=matrix_s(i, ic)%matrix, &
308 row=irow, col=icol, block=dsblocks(i)%block, found=found)
309 cpassert(found)
310 END DO
311 END IF
312 END IF
313
314 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
315 ! diagonal block
316 DO i = 1, natorb_a
317 sblock(i, i) = sblock(i, i) + 1._dp
318 fblock(i, i) = fblock(i, i) + skself(orbptr(i))
319 END DO
320 ELSE
321 ! off-diagonal block
322 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
323 llm, lmaxi, lmaxj, irow, iatom)
324 CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, &
325 llm, lmaxi, lmaxj, irow, iatom)
326 IF (calculate_forces) THEN
327 force_ab = 0._dp
328 force_w = 0._dp
329 n1 = SIZE(fblock, 1)
330 n2 = SIZE(fblock, 2)
331 ! make sure that displacement is in the correct direction depending on the position
332 ! of the block (upper or lower triangle)
333 f0 = 1.0_dp
334 IF (irow == iatom) f0 = -1.0_dp
335
336 ALLOCATE (dfblock(n1, n2), dsblock(n1, n2))
337
338 DO i = 1, 3
339 drij = rij
340 dfblock = 0._dp; dsblock = 0._dp
341
342 drij(i) = rij(i) - ddr*f0
343 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
344 llm, lmaxi, lmaxj, irow, iatom)
345 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
346 llm, lmaxi, lmaxj, irow, iatom)
347
348 dsblock = -dsblock
349 dfblock = -dfblock
350
351 drij(i) = rij(i) + ddr*f0
352 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
353 llm, lmaxi, lmaxj, irow, iatom)
354 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, &
355 llm, lmaxi, lmaxj, irow, iatom)
356
357 dfblock = dfblock/(2.0_dp*ddr)
358 dsblock = dsblock/(2.0_dp*ddr)
359
360 foab = 2.0_dp*sum(dfblock*pblock)
361 fow = -2.0_dp*sum(dsblock*wblock)
362
363 force_ab(i) = force_ab(i) + foab
364 force_w(i) = force_w(i) + fow
365 IF (dftb_control%self_consistent) THEN
366 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
367 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
368 END IF
369 END DO
370 IF (use_virial) THEN
371 IF (iatom == jatom) f0 = 0.5_dp*f0
372 CALL virial_pair_force(virial%pv_virial, -f0, force_ab, rij)
373 CALL virial_pair_force(virial%pv_virial, -f0, force_w, rij)
374 END IF
375 DEALLOCATE (dfblock, dsblock)
376 END IF
377 END IF
378
379 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
380 atom_a = atom_of_kind(iatom)
381 atom_b = atom_of_kind(jatom)
382 IF (irow == iatom) force_ab = -force_ab
383 IF (irow == iatom) force_w = -force_w
384 force(ikind)%all_potential(:, atom_a) = force(ikind)%all_potential(:, atom_a) - force_ab(:)
385 force(jkind)%all_potential(:, atom_b) = force(jkind)%all_potential(:, atom_b) + force_ab(:)
386 force(ikind)%overlap(:, atom_a) = force(ikind)%overlap(:, atom_a) - force_w(:)
387 force(jkind)%overlap(:, atom_b) = force(jkind)%overlap(:, atom_b) + force_w(:)
388 END IF
389
390 END IF
391
392 ! repulsive potential
393 IF ((dr <= urep_cut .OR. spdim > 0) .AND. dr > 0.001_dp) THEN
394 erepij = 0._dp
395 CALL urep_egr(rij, dr, erepij, force_rr, &
396 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, calculate_forces)
397 erep = erep + erepij
398 IF (atprop%energy) THEN
399 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
400 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
401 END IF
402 IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
403 atom_a = atom_of_kind(iatom)
404 atom_b = atom_of_kind(jatom)
405 force(ikind)%repulsive(:, atom_a) = &
406 force(ikind)%repulsive(:, atom_a) - force_rr(:)
407 force(jkind)%repulsive(:, atom_b) = &
408 force(jkind)%repulsive(:, atom_b) + force_rr(:)
409 IF (use_virial) THEN
410 f0 = -1.0_dp
411 IF (iatom == jatom) f0 = -0.5_dp
412 CALL virial_pair_force(virial%pv_virial, f0, force_rr, rij)
413 END IF
414 END IF
415 END IF
416
417 END DO
418 CALL neighbor_list_iterator_release(nl_iterator)
419
420 DO i = 1, SIZE(matrix_s, 1)
421 DO img = 1, nimg
422 CALL dbcsr_finalize(matrix_s(i, img)%matrix)
423 END DO
424 END DO
425 DO i = 1, SIZE(matrix_h, 1)
426 DO img = 1, nimg
427 CALL dbcsr_finalize(matrix_h(i, img)%matrix)
428 END DO
429 END DO
430
431 ! set repulsive energy
432 CALL para_env%sum(erep)
433 energy%repulsive = erep
434
435 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
436 IF (btest(cp_print_key_should_output(logger%iter_info, &
437 qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
438 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
439 extension=".Log")
440 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
441 after = min(max(after, 1), 16)
442 DO img = 1, nimg
443 CALL cp_dbcsr_write_sparse_matrix(matrix_h(1, img)%matrix, 4, after, qs_env, para_env, &
444 output_unit=iw, omit_headers=omit_headers)
445 END DO
446
447 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
448 "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
449 END IF
450
451 IF (btest(cp_print_key_should_output(logger%iter_info, &
452 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
453 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
454 extension=".Log")
455 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
456 after = min(max(after, 1), 16)
457 DO img = 1, nimg
458 CALL cp_dbcsr_write_sparse_matrix(matrix_s(1, img)%matrix, 4, after, qs_env, para_env, &
459 output_unit=iw, omit_headers=omit_headers)
460
461 IF (btest(cp_print_key_should_output(logger%iter_info, &
462 qs_env%input, "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
463 DO i = 2, SIZE(matrix_s, 1)
464 CALL cp_dbcsr_write_sparse_matrix(matrix_s(i, img)%matrix, 4, after, qs_env, para_env, &
465 output_unit=iw, omit_headers=omit_headers)
466 END DO
467 END IF
468 END DO
469
470 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
471 "DFT%PRINT%AO_MATRICES/OVERLAP")
472 END IF
473
474 IF (calculate_forces) THEN
475 IF (SIZE(matrix_p, 1) == 2) THEN
476 DO img = 1, nimg
477 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, alpha_scalar=1.0_dp, &
478 beta_scalar=-1.0_dp)
479 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, alpha_scalar=1.0_dp, &
480 beta_scalar=-1.0_dp)
481 END DO
482 END IF
483 END IF
484
485 CALL timestop(handle)
486
487 END SUBROUTINE build_dftb_matrices
488
489! **************************************************************************************************
490!> \brief ...
491!> \param qs_env ...
492!> \param calculate_forces ...
493!> \param just_energy ...
494! **************************************************************************************************
495 SUBROUTINE build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
496 TYPE(qs_environment_type), POINTER :: qs_env
497 LOGICAL, INTENT(in) :: calculate_forces, just_energy
498
499 CHARACTER(len=*), PARAMETER :: routinen = 'build_dftb_ks_matrix'
500
501 INTEGER :: atom_a, handle, iatom, ikind, img, &
502 ispin, natom, nkind, nspins, &
503 output_unit
504 REAL(kind=dp) :: pc_ener, qmmm_el, zeff
505 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: mix_charge
506 REAL(kind=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers
507 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
508 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
509 TYPE(cp_logger_type), POINTER :: logger
510 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs
511 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
512 TYPE(dbcsr_type), POINTER :: mo_coeff
513 TYPE(dft_control_type), POINTER :: dft_control
514 TYPE(mp_para_env_type), POINTER :: para_env
515 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
516 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
517 TYPE(qs_energy_type), POINTER :: energy
518 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
519 TYPE(qs_ks_env_type), POINTER :: ks_env
520 TYPE(qs_rho_type), POINTER :: rho
521 TYPE(qs_scf_env_type), POINTER :: scf_env
522 TYPE(section_vals_type), POINTER :: scf_section
523
524 CALL timeset(routinen, handle)
525 NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
526 ks_matrix, rho, energy, scf_env)
527 logger => cp_get_default_logger()
528 cpassert(ASSOCIATED(qs_env))
529
530 CALL get_qs_env(qs_env, &
531 dft_control=dft_control, &
532 atomic_kind_set=atomic_kind_set, &
533 qs_kind_set=qs_kind_set, &
534 matrix_h_kp=matrix_h, &
535 para_env=para_env, &
536 ks_env=ks_env, &
537 matrix_ks_kp=ks_matrix, &
538 rho=rho, &
539 energy=energy)
540
541 energy%hartree = 0.0_dp
542 energy%qmmm_el = 0.0_dp
543
544 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
545 nspins = dft_control%nspins
546 cpassert(ASSOCIATED(matrix_h))
547 cpassert(ASSOCIATED(rho))
548 cpassert(SIZE(ks_matrix) > 0)
549
550 DO ispin = 1, nspins
551 DO img = 1, SIZE(ks_matrix, 2)
552 ! copy the core matrix into the fock matrix
553 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix)
554 END DO
555 END DO
556
557 IF (dft_control%qs_control%dftb_control%self_consistent) THEN
558 ! Mulliken charges
559 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
560 matrix_s_kp=matrix_s)
561 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
562 natom = SIZE(particle_set)
563 ALLOCATE (charges(natom, nspins))
564 !
565 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
566 !
567 ALLOCATE (mcharge(natom))
568 nkind = SIZE(atomic_kind_set)
569 DO ikind = 1, nkind
570 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
571 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
572 CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
573 DO iatom = 1, natom
574 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
575 mcharge(atom_a) = zeff - sum(charges(atom_a, 1:nspins))
576 END DO
577 END DO
578 DEALLOCATE (charges)
579
580 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
581 (dft_control%qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_auto)) THEN
582 CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
583 ALLOCATE (mix_charge(SIZE(mcharge), 1))
584 mix_charge(:, 1) = mcharge(:)
585 CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
586 mix_charge, para_env, scf_env%iter_count, &
587 scc_mixer=dft_control%qs_control%dftb_control%tblite_scc_mixer, &
588 tblite_mixer_iterations= &
589 dft_control%qs_control%dftb_control%tblite_mixer_iterations, &
590 tblite_mixer_damping=dft_control%qs_control%dftb_control%tblite_mixer_damping, &
591 tblite_mixer_memory=dft_control%qs_control%dftb_control%tblite_mixer_memory, &
592 tblite_mixer_omega0=dft_control%qs_control%dftb_control%tblite_mixer_omega0, &
593 tblite_mixer_min_weight= &
594 dft_control%qs_control%dftb_control%tblite_mixer_min_weight, &
595 tblite_mixer_max_weight= &
596 dft_control%qs_control%dftb_control%tblite_mixer_max_weight, &
597 tblite_mixer_weight_factor= &
598 dft_control%qs_control%dftb_control%tblite_mixer_weight_factor)
599 mcharge(:) = mix_charge(:, 1)
600 DEALLOCATE (mix_charge)
601 END IF
602
603 CALL build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, &
604 calculate_forces, just_energy)
605
606 CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, &
607 calculate_forces, just_energy)
608
609 DEALLOCATE (mcharge)
610
611 END IF
612
613 IF (qs_env%qmmm) THEN
614 cpassert(SIZE(ks_matrix, 2) == 1)
615 DO ispin = 1, nspins
616 ! If QM/MM sumup the 1el Hamiltonian
617 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
618 1.0_dp, 1.0_dp)
619 CALL qs_rho_get(rho, rho_ao=matrix_p1)
620 ! Compute QM/MM Energy
621 CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
622 matrix_p1(ispin)%matrix, qmmm_el)
623 energy%qmmm_el = energy%qmmm_el + qmmm_el
624 END DO
625 pc_ener = qs_env%ks_qmmm_env%pc_ener
626 energy%qmmm_el = energy%qmmm_el + pc_ener
627 END IF
628
629 energy%total = energy%core + energy%hartree + energy%qmmm_el + energy%efield + &
630 energy%repulsive + energy%dispersion + energy%dftb3
631
632 IF (dft_control%qs_control%dftb_control%self_consistent) THEN
633 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
634 extension=".scfLog")
635 IF (output_unit > 0) THEN
636 WRITE (unit=output_unit, fmt="(/,(T9,A,T60,F20.10))") &
637 "Repulsive pair potential energy: ", energy%repulsive, &
638 "Zeroth order Hamiltonian energy: ", energy%core, &
639 "Charge fluctuation energy: ", energy%hartree, &
640 "London dispersion energy: ", energy%dispersion
641 IF (abs(energy%efield) > 1.e-12_dp) THEN
642 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
643 "Electric field interaction energy: ", energy%efield
644 END IF
645 IF (dft_control%qs_control%dftb_control%dftb3_diagonal) THEN
646 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
647 "DFTB3 3rd Order Energy Correction ", energy%dftb3
648 END IF
649 IF (qs_env%qmmm) THEN
650 WRITE (unit=output_unit, fmt="(T9,A,T60,F20.10)") &
651 "QM/MM Electrostatic energy: ", energy%qmmm_el
652 END IF
653 END IF
654 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
655 "PRINT%DETAILED_ENERGY")
656 END IF
657 ! here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C (plus occupation numbers)
658 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
659 cpassert(SIZE(ks_matrix, 2) == 1)
660 block
661 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
662 CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
663 DO ispin = 1, SIZE(mo_derivs)
664 CALL get_mo_set(mo_set=mo_array(ispin), &
665 mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
666 cpassert(mo_array(ispin)%use_mo_coeff_b)
667 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin, 1)%matrix, mo_coeff, &
668 0.0_dp, mo_derivs(ispin)%matrix)
669 END DO
670 END block
671 END IF
672
673 CALL timestop(handle)
674
675 END SUBROUTINE build_dftb_ks_matrix
676
677! **************************************************************************************************
678!> \brief ...
679!> \param qs_env ...
680!> \param nderivative ...
681!> \param matrix_s ...
682! **************************************************************************************************
683 SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s)
684
685 TYPE(qs_environment_type), POINTER :: qs_env
686 INTEGER, INTENT(IN) :: nderivative
687 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
688
689 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_dftb_overlap'
690
691 INTEGER :: handle, i, iatom, icol, ikind, indder, irow, j, jatom, jkind, l1, l2, la, lb, &
692 llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind
693 LOGICAL :: defined, found
694 REAL(kind=dp) :: ddr, dgrd, dr, f0
695 REAL(kind=dp), DIMENSION(0:3) :: skself
696 REAL(kind=dp), DIMENSION(3) :: drij, rij
697 REAL(kind=dp), DIMENSION(:, :), POINTER :: dsblock, dsblockm, sblock, smatij, smatji
698 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dsblock1
699 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
700 TYPE(block_p_type), DIMENSION(2:10) :: dsblocks
701 TYPE(cp_logger_type), POINTER :: logger
702 TYPE(dft_control_type), POINTER :: dft_control
703 TYPE(dftb_control_type), POINTER :: dftb_control
704 TYPE(neighbor_list_iterator_p_type), &
705 DIMENSION(:), POINTER :: nl_iterator
706 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
707 POINTER :: sab_orb
708 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind_a, dftb_kind_b
709 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
710 POINTER :: dftb_potential
711 TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
712 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
713
714 CALL timeset(routinen, handle)
715
716 ! set pointers
717 iptr = 0
718 DO la = 0, 3
719 DO lb = 0, 3
720 llm = 0
721 DO l1 = 0, max(la, lb)
722 DO l2 = 0, min(l1, la, lb)
723 DO m = 0, l2
724 llm = llm + 1
725 iptr(l1, l2, m, la, lb) = llm
726 END DO
727 END DO
728 END DO
729 END DO
730 END DO
731
732 NULLIFY (logger)
733 logger => cp_get_default_logger()
734
735 NULLIFY (atomic_kind_set, qs_kind_set, sab_orb)
736
737 CALL get_qs_env(qs_env=qs_env, &
738 atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
739 dft_control=dft_control)
740
741 dftb_control => dft_control%qs_control%dftb_control
742
743 NULLIFY (dftb_potential)
744 CALL get_qs_env(qs_env=qs_env, &
745 dftb_potential=dftb_potential)
746
747 nkind = SIZE(atomic_kind_set)
748
749 ! Allocate the overlap matrix
750 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
751 CALL setup_matrices1(qs_env, nderivative, matrix_s, 'OVERLAP', sab_orb)
752
753 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
754 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
755 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
756 iatom=iatom, jatom=jatom, r=rij)
757
758 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
759 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
760 CALL get_dftb_atom_param(dftb_kind_a, &
761 defined=defined, lmax=lmaxi, skself=skself, &
762 natorb=natorb_a)
763
764 IF (.NOT. defined .OR. natorb_a < 1) cycle
765
766 CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
767 CALL get_dftb_atom_param(dftb_kind_b, &
768 defined=defined, lmax=lmaxj, natorb=natorb_b)
769
770 IF (.NOT. defined .OR. natorb_b < 1) cycle
771
772 ! retrieve information on F and S matrix
773 dftb_param_ij => dftb_potential(ikind, jkind)
774 dftb_param_ji => dftb_potential(jkind, ikind)
775 ! assume table size and type is symmetric
776 ngrd = dftb_param_ij%ngrd
777 ngrdcut = dftb_param_ij%ngrdcut
778 dgrd = dftb_param_ij%dgrd
779 ddr = dgrd*dftb_fd_deriv_step
780 cpassert(dftb_param_ij%llm == dftb_param_ji%llm)
781 llm = dftb_param_ij%llm
782 smatij => dftb_param_ij%smat
783 smatji => dftb_param_ji%smat
784
785 dr = sqrt(sum(rij(:)**2))
786 IF (nint(dr/dgrd) <= ngrdcut) THEN
787
788 icol = max(iatom, jatom); irow = min(iatom, jatom)
789
790 NULLIFY (sblock)
791 CALL dbcsr_get_block_p(matrix=matrix_s(1)%matrix, &
792 row=irow, col=icol, block=sblock, found=found)
793 cpassert(found)
794
795 IF (nderivative > 0) THEN
796 DO i = 2, SIZE(matrix_s, 1)
797 NULLIFY (dsblocks(i)%block)
798 CALL dbcsr_get_block_p(matrix=matrix_s(i)%matrix, &
799 row=irow, col=icol, block=dsblocks(i)%block, found=found)
800 END DO
801 END IF
802
803 IF (iatom == jatom .AND. dr < 0.001_dp) THEN
804 ! diagonal block
805 DO i = 1, natorb_a
806 sblock(i, i) = sblock(i, i) + 1._dp
807 END DO
808 ELSE
809 ! off-diagonal block
810 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, &
811 llm, lmaxi, lmaxj, irow, iatom)
812
813 IF (nderivative >= 1) THEN
814 n1 = SIZE(sblock, 1); n2 = SIZE(sblock, 2)
815 indder = 1 ! used to put the 2nd derivatives in the correct matric (5=xx,8=yy,10=zz)
816
817 ALLOCATE (dsblock1(n1, n2, 3), dsblock(n1, n2), dsblockm(n1, n2))
818 dsblock1 = 0.0_dp
819 DO 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
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
829 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
830 llm, lmaxi, lmaxj, irow, iatom)
831
832 dsblock1(:, :, i) = (dsblock + dsblockm)
833 dsblock = dsblock - dsblockm
834 dsblock = dsblock/(2.0_dp*ddr)
835
836 cpassert(ASSOCIATED(dsblocks(i + 1)%block))
837 dsblocks(i + 1)%block = dsblocks(i + 1)%block + dsblock
838 IF (nderivative > 1) THEN
839 indder = indder + 5 - i
840 dsblocks(indder)%block = 0.0_dp
841 dsblocks(indder)%block = dsblocks(indder)%block + &
842 (dsblock1(:, :, i) - 2.0_dp*sblock)/ddr**2
843 END IF
844 END DO
845
846 IF (nderivative > 1) THEN
847 DO i = 1, 2
848 DO j = i + 1, 3
849 dsblock = 0._dp; dsblockm = 0.0_dp
850 drij = rij
851 f0 = 1.0_dp; IF (irow == iatom) f0 = -1.0_dp
852
853 drij(i) = rij(i) - ddr*f0; drij(j) = rij(j) - ddr*f0
854 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
855 llm, lmaxi, lmaxj, irow, iatom)
856
857 drij(i) = rij(i) + ddr*f0; drij(j) = rij(j) + ddr*f0
858 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
859 llm, lmaxi, lmaxj, irow, iatom)
860
861 indder = 2 + 2*i + j
862 dsblocks(indder)%block = 0.0_dp
863 dsblocks(indder)%block = &
864 dsblocks(indder)%block + ( &
865 dsblock + dsblockm - dsblock1(:, :, i) - dsblock1(:, :, j) + 2.0_dp*sblock)/(2.0_dp*ddr**2)
866 END DO
867 END DO
868 END IF
869
870 DEALLOCATE (dsblock1, dsblock, dsblockm)
871 END IF
872 END IF
873 END IF
874 END DO
875 CALL neighbor_list_iterator_release(nl_iterator)
876
877 DO i = 1, SIZE(matrix_s, 1)
878 CALL dbcsr_finalize(matrix_s(i)%matrix)
879 END DO
880
881 CALL timestop(handle)
882
883 END SUBROUTINE build_dftb_overlap
884
885! **************************************************************************************************
886!> \brief ...
887!> \param qs_env ...
888!> \param nderivative ...
889!> \param matrices ...
890!> \param mnames ...
891!> \param sab_nl ...
892! **************************************************************************************************
893 SUBROUTINE setup_matrices1(qs_env, nderivative, matrices, mnames, sab_nl)
894
895 TYPE(qs_environment_type), POINTER :: qs_env
896 INTEGER, INTENT(IN) :: nderivative
897 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrices
898 CHARACTER(LEN=*) :: mnames
899 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
900 POINTER :: sab_nl
901
902 CHARACTER(1) :: symmetry_type
903 CHARACTER(LEN=default_string_length) :: matnames
904 INTEGER :: i, natom, neighbor_list_id, nkind, nmat, &
905 nsgf
906 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
907 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
908 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
909 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
910 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
911 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
912
913 NULLIFY (particle_set, atomic_kind_set)
914
915 CALL get_qs_env(qs_env=qs_env, &
916 atomic_kind_set=atomic_kind_set, &
917 qs_kind_set=qs_kind_set, &
918 particle_set=particle_set, &
919 dbcsr_dist=dbcsr_dist, &
920 neighbor_list_id=neighbor_list_id)
921
922 nkind = SIZE(atomic_kind_set)
923 natom = SIZE(particle_set)
924
925 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
926
927 ALLOCATE (first_sgf(natom))
928 ALLOCATE (last_sgf(natom))
929
930 CALL get_particle_set(particle_set, qs_kind_set, &
931 first_sgf=first_sgf, &
932 last_sgf=last_sgf)
933
934 nmat = 0
935 IF (nderivative == 0) nmat = 1
936 IF (nderivative == 1) nmat = 4
937 IF (nderivative == 2) nmat = 10
938 cpassert(nmat > 0)
939
940 ALLOCATE (row_blk_sizes(natom))
941 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
942
943 CALL dbcsr_allocate_matrix_set(matrices, nmat)
944
945 ! Up to 2nd derivative take care to get the symmetries correct
946 DO i = 1, nmat
947 IF (i > 1) THEN
948 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
949 symmetry_type = dbcsr_type_antisymmetric
950 IF (i > 4) symmetry_type = dbcsr_type_symmetric
951 ELSE
952 symmetry_type = dbcsr_type_symmetric
953 matnames = trim(mnames)//" MATRIX DFTB"
954 END IF
955 ALLOCATE (matrices(i)%matrix)
956 CALL dbcsr_create(matrix=matrices(i)%matrix, &
957 name=trim(matnames), &
958 dist=dbcsr_dist, matrix_type=symmetry_type, &
959 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
960 mutable_work=.true.)
961 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i)%matrix, sab_nl)
962 END DO
963
964 DEALLOCATE (first_sgf)
965 DEALLOCATE (last_sgf)
966
967 DEALLOCATE (row_blk_sizes)
968
969 END SUBROUTINE setup_matrices1
970
971! **************************************************************************************************
972!> \brief ...
973!> \param qs_env ...
974!> \param nderivative ...
975!> \param nimg ...
976!> \param matrices ...
977!> \param mnames ...
978!> \param sab_nl ...
979! **************************************************************************************************
980 SUBROUTINE setup_matrices2(qs_env, nderivative, nimg, matrices, mnames, sab_nl)
981
982 TYPE(qs_environment_type), POINTER :: qs_env
983 INTEGER, INTENT(IN) :: nderivative, nimg
984 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrices
985 CHARACTER(LEN=*) :: mnames
986 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
987 POINTER :: sab_nl
988
989 CHARACTER(1) :: symmetry_type
990 CHARACTER(LEN=default_string_length) :: matnames
991 INTEGER :: i, img, natom, neighbor_list_id, nkind, &
992 nmat, nsgf
993 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
994 INTEGER, DIMENSION(:), POINTER :: row_blk_sizes
995 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
996 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
997 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
998 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
999
1000 NULLIFY (particle_set, atomic_kind_set)
1001
1002 CALL get_qs_env(qs_env=qs_env, &
1003 atomic_kind_set=atomic_kind_set, &
1004 qs_kind_set=qs_kind_set, &
1005 particle_set=particle_set, &
1006 dbcsr_dist=dbcsr_dist, &
1007 neighbor_list_id=neighbor_list_id)
1008
1009 nkind = SIZE(atomic_kind_set)
1010 natom = SIZE(particle_set)
1011
1012 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
1013
1014 ALLOCATE (first_sgf(natom))
1015 ALLOCATE (last_sgf(natom))
1016
1017 CALL get_particle_set(particle_set, qs_kind_set, &
1018 first_sgf=first_sgf, &
1019 last_sgf=last_sgf)
1020
1021 nmat = 0
1022 IF (nderivative == 0) nmat = 1
1023 IF (nderivative == 1) nmat = 4
1024 IF (nderivative == 2) nmat = 10
1025 cpassert(nmat > 0)
1026
1027 ALLOCATE (row_blk_sizes(natom))
1028 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf)
1029
1030 CALL dbcsr_allocate_matrix_set(matrices, nmat, nimg)
1031
1032 ! Up to 2nd derivative take care to get the symmetries correct
1033 DO img = 1, nimg
1034 DO i = 1, nmat
1035 IF (i > 1) THEN
1036 matnames = trim(mnames)//" DERIVATIVE MATRIX DFTB"
1037 symmetry_type = dbcsr_type_antisymmetric
1038 IF (i > 4) symmetry_type = dbcsr_type_symmetric
1039 ELSE
1040 symmetry_type = dbcsr_type_symmetric
1041 matnames = trim(mnames)//" MATRIX DFTB"
1042 END IF
1043 ALLOCATE (matrices(i, img)%matrix)
1044 CALL dbcsr_create(matrix=matrices(i, img)%matrix, &
1045 name=trim(matnames), &
1046 dist=dbcsr_dist, matrix_type=symmetry_type, &
1047 row_blk_size=row_blk_sizes, col_blk_size=row_blk_sizes, &
1048 mutable_work=.true.)
1049 CALL cp_dbcsr_alloc_block_from_nbl(matrices(i, img)%matrix, sab_nl)
1050 END DO
1051 END DO
1052
1053 DEALLOCATE (first_sgf)
1054 DEALLOCATE (last_sgf)
1055
1056 DEALLOCATE (row_blk_sizes)
1057
1058 END SUBROUTINE setup_matrices2
1059
1060END MODULE qs_dftb_matrices
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
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:371
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:693
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:1096
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:673
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
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:1073
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_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1385
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:735
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:1052
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, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
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, ncgf)
Get the components of a particle set.
Definition particle_methods.F:121
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_charge_mixing
Definition qs_charge_mixing.F:9
qs_charge_mixing::charge_mixing
subroutine, public charge_mixing(mixing_method, mixing_store, charges, para_env, iter_count, scc_mixer, tblite_mixer_iterations, tblite_mixer_damping, tblite_mixer_memory, tblite_mixer_omega0, tblite_mixer_min_weight, tblite_mixer_max_weight, tblite_mixer_weight_factor)
Driver for TB SCC variable mixing, calls the requested method.
Definition qs_charge_mixing.F:71
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:103
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:496
qs_dftb_matrices::orbptr
integer, dimension(16), parameter orbptr
Definition qs_dftb_matrices.F:83
qs_dftb_matrices::build_dftb_matrices
subroutine, public build_dftb_matrices(qs_env, para_env, calculate_forces)
...
Definition qs_dftb_matrices.F:102
qs_dftb_matrices::build_dftb_overlap
subroutine, public build_dftb_overlap(qs_env, nderivative, matrix_s)
...
Definition qs_dftb_matrices.F:684
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:904
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:274
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:124
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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:533
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, cneo_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, monovalent, 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:468
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, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
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, exc_accint, 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, xcint_weights, 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, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, 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, xcint_weights, 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, sab_cneo, 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:341
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:401
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:550
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
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
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:751
cp_control_types::dftb_control_type
Definition cp_control_types.F:151
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
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:222
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:177
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:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
virial_types::virial_type
Definition virial_types.F:26