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qs_o3c_methods.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 ! **************************************************************************************************
8 !> \brief Methods used with 3-center overlap type integrals containers
9 !> \par History
10 !> - none
11 !> - 11.2018 fixed OMP race condition in contract3_o3c routine (A.Bussy)
12 ! **************************************************************************************************
13 MODULE qs_o3c_methods
14  USE ai_contraction_sphi, ONLY: abc_contract
15  USE ai_overlap3, ONLY: overlap3
16  USE basis_set_types, ONLY: gto_basis_set_p_type,&
17  gto_basis_set_type
18  USE dbcsr_api, ONLY: dbcsr_get_block_p,&
19  dbcsr_p_type,&
20  dbcsr_type
21  USE kinds, ONLY: dp
22  USE orbital_pointers, ONLY: ncoset
23  USE qs_o3c_types, ONLY: &
24  get_o3c_container, get_o3c_iterator_info, get_o3c_vec, o3c_container_type, o3c_iterate, &
25  o3c_iterator_create, o3c_iterator_release, o3c_iterator_type, o3c_vec_type, &
26  set_o3c_container
27 
28 !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
29 #include "./base/base_uses.f90"
30 
31  IMPLICIT NONE
32 
33  PRIVATE
34 
35  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_o3c_methods'
36 
37  PUBLIC :: calculate_o3c_integrals, contract12_o3c, contract3_o3c
38 
39 CONTAINS
40 
41 ! **************************************************************************************************
42 !> \brief ...
43 !> \param o3c ...
44 !> \param calculate_forces ...
45 !> \param matrix_p ...
46 ! **************************************************************************************************
47  SUBROUTINE calculate_o3c_integrals(o3c, calculate_forces, matrix_p)
48  TYPE(o3c_container_type), POINTER :: o3c
49  LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
50  TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
51  POINTER :: matrix_p
52 
53  CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_o3c_integrals'
54 
55  INTEGER :: egfa, egfb, egfc, handle, i, iatom, icol, ikind, irow, iset, ispin, j, jatom, &
56  jkind, jset, katom, kkind, kset, mepos, ncoa, ncob, ncoc, ni, nj, nk, nseta, nsetb, &
57  nsetc, nspin, nthread, sgfa, sgfb, sgfc
58  INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
59  lc_min, npgfa, npgfb, npgfc, nsgfa, &
60  nsgfb, nsgfc
61  INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb, first_sgfc
62  LOGICAL :: do_force, found, trans
63  REAL(kind=dp) :: dij, dik, djk, fpre
64  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pmat
65  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sabc, sabc_contr
66  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: iabdc, iadbc, idabc, sabdc, sdabc
67  REAL(kind=dp), DIMENSION(3) :: rij, rik, rjk
68  REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b, set_radius_c
69  REAL(kind=dp), DIMENSION(:, :), POINTER :: fi, fj, fk, pblock, rpgfa, rpgfb, rpgfc, &
70  sphi_a, sphi_b, sphi_c, tvec, zeta, &
71  zetb, zetc
72  REAL(kind=dp), DIMENSION(:, :, :), POINTER :: iabc
73  TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, &
74  basis_set_list_c
75  TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b, basis_set_c
76  TYPE(o3c_iterator_type) :: o3c_iterator
77 
78  CALL timeset(routinen, handle)
79 
80  do_force = .false.
81  IF (PRESENT(calculate_forces)) do_force = calculate_forces
82  CALL get_o3c_container(o3c, nspin=nspin)
83 
84  ! basis sets
85  CALL get_o3c_container(o3c, basis_set_list_a=basis_set_list_a, &
86  basis_set_list_b=basis_set_list_b, basis_set_list_c=basis_set_list_c)
87 
88  nthread = 1
89 !$ nthread = omp_get_max_threads()
90  CALL o3c_iterator_create(o3c, o3c_iterator, nthread=nthread)
91 
92 !$OMP PARALLEL DEFAULT(NONE) &
93 !$OMP SHARED (nthread,o3c_iterator,ncoset,nspin,basis_set_list_a,basis_set_list_b,&
94 !$OMP basis_set_list_c,do_force,matrix_p)&
95 !$OMP PRIVATE (mepos,ikind,jkind,kkind,basis_set_a,basis_set_b,basis_set_c,rij,rik,rjk,&
96 !$OMP first_sgfa,la_max,la_min,npgfa,nseta,nsgfa,rpgfa,set_radius_a,sphi_a,zeta,&
97 !$OMP first_sgfb,lb_max,lb_min,npgfb,nsetb,nsgfb,rpgfb,set_radius_b,sphi_b,zetb,&
98 !$OMP first_sgfc,lc_max,lc_min,npgfc,nsetc,nsgfc,rpgfc,set_radius_c,sphi_c,zetc,&
99 !$OMP iset,jset,kset,dij,dik,djk,ni,nj,nk,iabc,idabc,iadbc,iabdc,tvec,fi,fj,fk,ncoa,&
100 !$OMP ncob,ncoc,sabc,sabc_contr,sdabc,sabdc,sgfa,sgfb,sgfc,egfa,egfb,egfc,i,j,&
101 !$OMP pblock,pmat,ispin,iatom,jatom,katom,irow,icol,found,trans,fpre)
102 
103  mepos = 0
104 !$ mepos = omp_get_thread_num()
105 
106  DO WHILE (o3c_iterate(o3c_iterator, mepos=mepos) == 0)
107  CALL get_o3c_iterator_info(o3c_iterator, mepos=mepos, &
108  ikind=ikind, jkind=jkind, kkind=kkind, rij=rij, rik=rik, &
109  integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
110  cpassert(.NOT. ASSOCIATED(iabc))
111  cpassert(.NOT. ASSOCIATED(tvec))
112  cpassert(.NOT. ASSOCIATED(fi))
113  cpassert(.NOT. ASSOCIATED(fj))
114  cpassert(.NOT. ASSOCIATED(fk))
115  ! basis
116  basis_set_a => basis_set_list_a(ikind)%gto_basis_set
117  basis_set_b => basis_set_list_b(jkind)%gto_basis_set
118  basis_set_c => basis_set_list_c(kkind)%gto_basis_set
119  ! center A
120  first_sgfa => basis_set_a%first_sgf
121  la_max => basis_set_a%lmax
122  la_min => basis_set_a%lmin
123  npgfa => basis_set_a%npgf
124  nseta = basis_set_a%nset
125  nsgfa => basis_set_a%nsgf_set
126  rpgfa => basis_set_a%pgf_radius
127  set_radius_a => basis_set_a%set_radius
128  sphi_a => basis_set_a%sphi
129  zeta => basis_set_a%zet
130  ! center B
131  first_sgfb => basis_set_b%first_sgf
132  lb_max => basis_set_b%lmax
133  lb_min => basis_set_b%lmin
134  npgfb => basis_set_b%npgf
135  nsetb = basis_set_b%nset
136  nsgfb => basis_set_b%nsgf_set
137  rpgfb => basis_set_b%pgf_radius
138  set_radius_b => basis_set_b%set_radius
139  sphi_b => basis_set_b%sphi
140  zetb => basis_set_b%zet
141  ! center C (RI)
142  first_sgfc => basis_set_c%first_sgf
143  lc_max => basis_set_c%lmax
144  lc_min => basis_set_c%lmin
145  npgfc => basis_set_c%npgf
146  nsetc = basis_set_c%nset
147  nsgfc => basis_set_c%nsgf_set
148  rpgfc => basis_set_c%pgf_radius
149  set_radius_c => basis_set_c%set_radius
150  sphi_c => basis_set_c%sphi
151  zetc => basis_set_c%zet
152 
153  ni = sum(nsgfa)
154  nj = sum(nsgfb)
155  nk = sum(nsgfc)
156 
157  ALLOCATE (iabc(ni, nj, nk))
158  iabc(:, :, :) = 0.0_dp
159  IF (do_force) THEN
160  ALLOCATE (fi(nk, 3), fj(nk, 3), fk(nk, 3))
161  fi(:, :) = 0.0_dp
162  fj(:, :) = 0.0_dp
163  fk(:, :) = 0.0_dp
164  ALLOCATE (idabc(ni, nj, nk, 3))
165  idabc(:, :, :, :) = 0.0_dp
166  ALLOCATE (iadbc(ni, nj, nk, 3))
167  iadbc(:, :, :, :) = 0.0_dp
168  ALLOCATE (iabdc(ni, nj, nk, 3))
169  iabdc(:, :, :, :) = 0.0_dp
170  ELSE
171  NULLIFY (fi, fj, fk)
172  END IF
173  ALLOCATE (tvec(nk, nspin))
174  tvec(:, :) = 0.0_dp
175 
176  rjk(1:3) = rik(1:3) - rij(1:3)
177  dij = norm2(rij)
178  dik = norm2(rik)
179  djk = norm2(rjk)
180 
181  DO iset = 1, nseta
182  DO jset = 1, nsetb
183  IF (set_radius_a(iset) + set_radius_b(jset) < dij) cycle
184  DO kset = 1, nsetc
185  IF (set_radius_a(iset) + set_radius_c(kset) < dik) cycle
186  IF (set_radius_b(jset) + set_radius_c(kset) < djk) cycle
187 
188  ncoa = npgfa(iset)*ncoset(la_max(iset))
189  ncob = npgfb(jset)*ncoset(lb_max(jset))
190  ncoc = npgfc(kset)*ncoset(lc_max(kset))
191 
192  sgfa = first_sgfa(1, iset)
193  sgfb = first_sgfb(1, jset)
194  sgfc = first_sgfc(1, kset)
195 
196  egfa = sgfa + nsgfa(iset) - 1
197  egfb = sgfb + nsgfb(jset) - 1
198  egfc = sgfc + nsgfc(kset) - 1
199 
200  IF (ncoa*ncob*ncoc > 0) THEN
201  ALLOCATE (sabc(ncoa, ncob, ncoc))
202  sabc(:, :, :) = 0.0_dp
203  IF (do_force) THEN
204  ALLOCATE (sdabc(ncoa, ncob, ncoc, 3))
205  sdabc(:, :, :, :) = 0.0_dp
206  ALLOCATE (sabdc(ncoa, ncob, ncoc, 3))
207  sabdc(:, :, :, :) = 0.0_dp
208  CALL overlap3(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
209  lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
210  lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), &
211  rij, dij, rik, dik, rjk, djk, sabc, sdabc, sabdc)
212  ELSE
213  CALL overlap3(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
214  lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
215  lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), &
216  rij, dij, rik, dik, rjk, djk, sabc)
217  END IF
218  ALLOCATE (sabc_contr(nsgfa(iset), nsgfb(jset), nsgfc(kset)))
219 
220  CALL abc_contract(sabc_contr, sabc, &
221  sphi_a(:, sgfa:), sphi_b(:, sgfb:), sphi_c(:, sgfc:), &
222  ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset))
223  iabc(sgfa:egfa, sgfb:egfb, sgfc:egfc) = &
224  sabc_contr(1:nsgfa(iset), 1:nsgfb(jset), 1:nsgfc(kset))
225  IF (do_force) THEN
226  DO i = 1, 3
227  CALL abc_contract(sabc_contr, sdabc(:, :, :, i), &
228  sphi_a(:, sgfa:), sphi_b(:, sgfb:), sphi_c(:, sgfc:), &
229  ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset))
230  idabc(sgfa:egfa, sgfb:egfb, sgfc:egfc, i) = &
231  sabc_contr(1:nsgfa(iset), 1:nsgfb(jset), 1:nsgfc(kset))
232  CALL abc_contract(sabc_contr, sabdc(:, :, :, i), &
233  sphi_a(:, sgfa:), sphi_b(:, sgfb:), sphi_c(:, sgfc:), &
234  ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset))
235  iabdc(sgfa:egfa, sgfb:egfb, sgfc:egfc, i) = &
236  sabc_contr(1:nsgfa(iset), 1:nsgfb(jset), 1:nsgfc(kset))
237  END DO
238  END IF
239 
240  DEALLOCATE (sabc_contr)
241  DEALLOCATE (sabc)
242  END IF
243  IF (do_force) THEN
244  DEALLOCATE (sdabc, sabdc)
245  END IF
246  END DO
247  END DO
248  END DO
249  IF (do_force) THEN
250  ! translational invariance
251  iadbc(:, :, :, :) = -idabc(:, :, :, :) - iabdc(:, :, :, :)
252  !
253  ! get the atom indices
254  CALL get_o3c_iterator_info(o3c_iterator, mepos=mepos, &
255  iatom=iatom, jatom=jatom, katom=katom)
256  !
257  ! contract over i and j to get forces
258  IF (iatom <= jatom) THEN
259  irow = iatom
260  icol = jatom
261  trans = .false.
262  ELSE
263  irow = jatom
264  icol = iatom
265  trans = .true.
266  END IF
267  IF (iatom == jatom) THEN
268  fpre = 1.0_dp
269  ELSE
270  fpre = 2.0_dp
271  END IF
272  ALLOCATE (pmat(ni, nj))
273  pmat(:, :) = 0.0_dp
274  DO ispin = 1, nspin
275  CALL dbcsr_get_block_p(matrix=matrix_p(ispin)%matrix, &
276  row=irow, col=icol, block=pblock, found=found)
277  IF (found) THEN
278  IF (trans) THEN
279  pmat(:, :) = pmat(:, :) + transpose(pblock(:, :))
280  ELSE
281  pmat(:, :) = pmat(:, :) + pblock(:, :)
282  END IF
283  END IF
284  END DO
285  DO i = 1, 3
286  DO j = 1, nk
287  fi(j, i) = fpre*sum(pmat(:, :)*idabc(:, :, j, i))
288  fj(j, i) = fpre*sum(pmat(:, :)*iadbc(:, :, j, i))
289  fk(j, i) = fpre*sum(pmat(:, :)*iabdc(:, :, j, i))
290  END DO
291  END DO
292  DEALLOCATE (pmat)
293  !
294  DEALLOCATE (idabc, iadbc, iabdc)
295  END IF
296  !
297  CALL set_o3c_container(o3c_iterator, mepos=mepos, &
298  integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
299 
300  END DO
301 !$OMP END PARALLEL
302  CALL o3c_iterator_release(o3c_iterator)
303 
304  CALL timestop(handle)
305 
306  END SUBROUTINE calculate_o3c_integrals
307 
308 ! **************************************************************************************************
309 !> \brief Contraction of 3-tensor over indices 1 and 2 (assuming symmetry)
310 !> t(k) = sum_ij (ijk)*p(ij)
311 !> \param o3c ...
312 !> \param matrix_p ...
313 ! **************************************************************************************************
314  SUBROUTINE contract12_o3c(o3c, matrix_p)
315  TYPE(o3c_container_type), POINTER :: o3c
316  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
317 
318  CHARACTER(LEN=*), PARAMETER :: routinen = 'contract12_o3c'
319 
320  INTEGER :: handle, iatom, icol, ik, irow, ispin, &
321  jatom, mepos, nk, nspin, nthread
322  LOGICAL :: found, ijsymmetric, trans
323  REAL(kind=dp) :: fpre
324  REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock, tvec
325  REAL(kind=dp), DIMENSION(:, :, :), POINTER :: iabc
326  TYPE(o3c_iterator_type) :: o3c_iterator
327 
328  CALL timeset(routinen, handle)
329 
330  nspin = SIZE(matrix_p, 1)
331  CALL get_o3c_container(o3c, ijsymmetric=ijsymmetric)
332  cpassert(ijsymmetric)
333 
334  nthread = 1
335 !$ nthread = omp_get_max_threads()
336  CALL o3c_iterator_create(o3c, o3c_iterator, nthread=nthread)
337 
338 !$OMP PARALLEL DEFAULT(NONE) &
339 !$OMP SHARED (nthread,o3c_iterator,matrix_p,nspin)&
340 !$OMP PRIVATE (mepos,ispin,iatom,jatom,ik,nk,irow,icol,iabc,tvec,found,pblock,trans,fpre)
341 
342  mepos = 0
343 !$ mepos = omp_get_thread_num()
344 
345  DO WHILE (o3c_iterate(o3c_iterator, mepos=mepos) == 0)
346  CALL get_o3c_iterator_info(o3c_iterator, mepos=mepos, iatom=iatom, jatom=jatom, &
347  integral=iabc, tvec=tvec)
348  nk = SIZE(tvec, 1)
349 
350  IF (iatom <= jatom) THEN
351  irow = iatom
352  icol = jatom
353  trans = .false.
354  ELSE
355  irow = jatom
356  icol = iatom
357  trans = .true.
358  END IF
359  IF (iatom == jatom) THEN
360  fpre = 1.0_dp
361  ELSE
362  fpre = 2.0_dp
363  END IF
364 
365  DO ispin = 1, nspin
366  CALL dbcsr_get_block_p(matrix=matrix_p(ispin)%matrix, &
367  row=irow, col=icol, block=pblock, found=found)
368  IF (found) THEN
369  IF (trans) THEN
370  DO ik = 1, nk
371  tvec(ik, ispin) = fpre*sum(transpose(pblock(:, :))*iabc(:, :, ik))
372  END DO
373  ELSE
374  DO ik = 1, nk
375  tvec(ik, ispin) = fpre*sum(pblock(:, :)*iabc(:, :, ik))
376  END DO
377  END IF
378  END IF
379  END DO
380 
381  END DO
382 !$OMP END PARALLEL
383  CALL o3c_iterator_release(o3c_iterator)
384 
385  CALL timestop(handle)
386 
387  END SUBROUTINE contract12_o3c
388 
389 ! **************************************************************************************************
390 !> \brief Contraction of 3-tensor over index 3
391 !> h(ij) = h(ij) + sum_k (ijk)*v(k)
392 !> \param o3c ...
393 !> \param vec ...
394 !> \param matrix ...
395 ! **************************************************************************************************
396  SUBROUTINE contract3_o3c(o3c, vec, matrix)
397  TYPE(o3c_container_type), POINTER :: o3c
398  TYPE(o3c_vec_type), DIMENSION(:), POINTER :: vec
399  TYPE(dbcsr_type) :: matrix
400 
401  CHARACTER(LEN=*), PARAMETER :: routinen = 'contract3_o3c'
402 
403  INTEGER :: handle, iatom, icol, ik, irow, jatom, &
404  katom, mepos, nk, nthread, s1, s2
405  LOGICAL :: found, ijsymmetric, trans
406  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: work
407  REAL(kind=dp), DIMENSION(:), POINTER :: v
408  REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
409  REAL(kind=dp), DIMENSION(:, :, :), POINTER :: iabc
410  TYPE(o3c_iterator_type) :: o3c_iterator
411 
412  CALL timeset(routinen, handle)
413 
414  CALL get_o3c_container(o3c, ijsymmetric=ijsymmetric)
415  cpassert(ijsymmetric)
416 
417  nthread = 1
418 !$ nthread = omp_get_max_threads()
419  CALL o3c_iterator_create(o3c, o3c_iterator, nthread=nthread)
420 
421 !$OMP PARALLEL DEFAULT(NONE) &
422 !$OMP SHARED (nthread,o3c_iterator,vec,matrix)&
423 !$OMP PRIVATE (mepos,iabc,iatom,jatom,katom,irow,icol,trans,pblock,v,found,ik,nk,work,s1,s2)
424 
425  mepos = 0
426 !$ mepos = omp_get_thread_num()
427 
428  DO WHILE (o3c_iterate(o3c_iterator, mepos=mepos) == 0)
429  CALL get_o3c_iterator_info(o3c_iterator, mepos=mepos, iatom=iatom, jatom=jatom, katom=katom, &
430  integral=iabc)
431 
432  CALL get_o3c_vec(vec, katom, v)
433  nk = SIZE(v)
434 
435  IF (iatom <= jatom) THEN
436  irow = iatom
437  icol = jatom
438  trans = .false.
439  ELSE
440  irow = jatom
441  icol = iatom
442  trans = .true.
443  END IF
444 
445  CALL dbcsr_get_block_p(matrix=matrix, row=irow, col=icol, block=pblock, found=found)
446 
447  IF (found) THEN
448  s1 = SIZE(pblock, 1); s2 = SIZE(pblock, 2)
449  ALLOCATE (work(s1, s2))
450  work(:, :) = 0.0_dp
451 
452  IF (trans) THEN
453  DO ik = 1, nk
454  CALL daxpy(s1*s2, v(ik), transpose(iabc(:, :, ik)), 1, work(:, :), 1)
455  END DO
456  ELSE
457  DO ik = 1, nk
458  CALL daxpy(s1*s2, v(ik), iabc(:, :, ik), 1, work(:, :), 1)
459  END DO
460  END IF
461 
462  ! Multiple threads with same irow, icol but different katom (same even in PBCs) can try
463  ! to access the dbcsr block at the same time. Prevent that by CRITICAL section but keep
464  ! computations before hand in order to retain speed
465 
466 !$OMP CRITICAL
467  CALL dbcsr_get_block_p(matrix=matrix, row=irow, col=icol, block=pblock, found=found)
468  CALL daxpy(s1*s2, 1.0_dp, work(:, :), 1, pblock(:, :), 1)
469 !$OMP END CRITICAL
470 
471  DEALLOCATE (work)
472  END IF
473 
474  END DO
475 !$OMP END PARALLEL
476  CALL o3c_iterator_release(o3c_iterator)
477 
478  CALL timestop(handle)
479 
480  END SUBROUTINE contract3_o3c
481 
482 END MODULE qs_o3c_methods
ai_contraction_sphi
Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi whic...
Definition: ai_contraction_sphi.F:15
ai_contraction_sphi::abc_contract
subroutine, public abc_contract(abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc)
contract three-center overlap integrals (a,b,c) and transfer to spherical Gaussians
Definition: ai_contraction_sphi.F:101
ai_overlap3
Definition: ai_overlap3.F:24
ai_overlap3::overlap3
subroutine, public overlap3(la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max_set, npgfb, zetb, rpgfb, lb_min_set, lc_max_set, npgfc, zetc, rpgfc, lc_min_set, rab, dab, rac, dac, rbc, dbc, sabc, sdabc, sabdc, int_abc_ext)
Calculation of three-center overlap integrals [a|b|c] over primitive Cartesian Gaussian functions.
Definition: ai_overlap3.F:107
basis_set_types
Definition: basis_set_types.F:15
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition: orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition: orbital_pointers.F:42
qs_o3c_methods
Methods used with 3-center overlap type integrals containers.
Definition: qs_o3c_methods.F:13
qs_o3c_methods::contract3_o3c
subroutine, public contract3_o3c(o3c, vec, matrix)
Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)
Definition: qs_o3c_methods.F:397
qs_o3c_methods::calculate_o3c_integrals
subroutine, public calculate_o3c_integrals(o3c, calculate_forces, matrix_p)
...
Definition: qs_o3c_methods.F:48
qs_o3c_methods::contract12_o3c
subroutine, public contract12_o3c(o3c, matrix_p)
Contraction of 3-tensor over indices 1 and 2 (assuming symmetry) t(k) = sum_ij (ijk)*p(ij)
Definition: qs_o3c_methods.F:315
qs_o3c_types
3-center overlap type integrals containers
Definition: qs_o3c_types.F:12
qs_o3c_types::set_o3c_container
subroutine, public set_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k)
...
Definition: qs_o3c_types.F:554
qs_o3c_types::get_o3c_iterator_info
subroutine, public get_o3c_iterator_info(o3c_iterator, mepos, iatom, jatom, katom, ikind, jkind, kkind, rij, rik, cellj, cellk, integral, tvec, force_i, force_j, force_k)
...
Definition: qs_o3c_types.F:418
qs_o3c_types::o3c_iterator_create
subroutine, public o3c_iterator_create(o3c, o3c_iterator, nthread)
...
Definition: qs_o3c_types.F:357
qs_o3c_types::o3c_iterator_release
subroutine, public o3c_iterator_release(o3c_iterator)
...
Definition: qs_o3c_types.F:384
qs_o3c_types::get_o3c_vec
subroutine, public get_o3c_vec(o3c_vec, i, vec, n)
...
Definition: qs_o3c_types.F:634
qs_o3c_types::o3c_iterate
integer function, public o3c_iterate(o3c_iterator, mepos)
...
Definition: qs_o3c_types.F:473
qs_o3c_types::get_o3c_container
subroutine, public get_o3c_container(o3c, ijsymmetric, nspin, nijpairs, ijpair, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl)
...
Definition: qs_o3c_types.F:325