Searched refs:expns3_int (Results 1 – 8 of 8) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | semi_empirical_expns3_methods.F | 60 check = .NOT. ASSOCIATED(sepi%expns3_int)
62 ALLOCATE (sepi%expns3_int(nkinds))
64 NULLIFY (sepi%expns3_int(j)%expns3)
65 CALL semi_empirical_expns3_create(sepi%expns3_int(j)%expns3)
179 sepi%expns3_int(jkind)%expns3%core_core = core_core
180 sepi%expns3_int(jkind)%expns3%e1b(1:sepi%natorb) = e1b(1:sepi%natorb)
181 sepi%expns3_int(jkind)%expns3%e2a(1:sepj%natorb) = e2a(1:sepj%natorb)
183 sepj%expns3_int(ikind)%expns3%core_core = core_core
184 sepj%expns3_int(ikind)%expns3%e1b(1:sepj%natorb) = e2a(1:sepj%natorb)
196 sepi%expns3_int(jkind)%expns3%w(kr) = &
[all …]
|
| H A D | se_fock_matrix_coulomb.F | 1417 ecore=ecab, e1b=se_kind_a%expns3_int(jkind)%expns3%e1b, &
1418 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1424 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1427 ecore=ecab, e1b=se_kind_a%expns3_int(jkind)%expns3%e1b, &
1428 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1457 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1460 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1463 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1480 … w=se_kind_a%expns3_int(jkind)%expns3%w, drp=dr3inv, force=force_ab)
1483 … w=se_kind_a%expns3_int(jkind)%expns3%w, drp=dr3inv, force=force_ab)
[all …]
|
| H A D | semi_empirical_types.F | 98 POINTER, DIMENSION(:) :: expns3_int component
200 NULLIFY (sep%expns3_int)
233 IF (ASSOCIATED(sep%expns3_int)) THEN
234 DO i = 1, SIZE(sep%expns3_int)
235 CALL semi_empirical_expns3_release(sep%expns3_int(i)%expns3)
237 DEALLOCATE (sep%expns3_int)
|
| H A D | se_core_core.F | 199 enucij = enucij + se_kind_a%expns3_int(jkind)%expns3%core_core*r3inv
214 force_ab = force_ab + se_kind_a%expns3_int(jkind)%expns3%core_core*dr3inv
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | semi_empirical_expns3_methods.F | 60 check = .NOT. ASSOCIATED(sepi%expns3_int)
62 ALLOCATE (sepi%expns3_int(nkinds))
64 NULLIFY (sepi%expns3_int(j)%expns3)
65 CALL semi_empirical_expns3_create(sepi%expns3_int(j)%expns3)
179 sepi%expns3_int(jkind)%expns3%core_core = core_core
180 sepi%expns3_int(jkind)%expns3%e1b(1:sepi%natorb) = e1b(1:sepi%natorb)
181 sepi%expns3_int(jkind)%expns3%e2a(1:sepj%natorb) = e2a(1:sepj%natorb)
183 sepj%expns3_int(ikind)%expns3%core_core = core_core
184 sepj%expns3_int(ikind)%expns3%e1b(1:sepj%natorb) = e2a(1:sepj%natorb)
196 sepi%expns3_int(jkind)%expns3%w(kr) = &
[all …]
|
| H A D | se_fock_matrix_coulomb.F | 1417 ecore=ecab, e1b=se_kind_a%expns3_int(jkind)%expns3%e1b, &
1418 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1424 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1427 ecore=ecab, e1b=se_kind_a%expns3_int(jkind)%expns3%e1b, &
1428 e2a=se_kind_a%expns3_int(jkind)%expns3%e2a, rp=r3inv)
1457 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1460 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1463 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1480 … w=se_kind_a%expns3_int(jkind)%expns3%w, drp=dr3inv, force=force_ab)
1483 … w=se_kind_a%expns3_int(jkind)%expns3%w, drp=dr3inv, force=force_ab)
[all …]
|
| H A D | semi_empirical_types.F | 98 POINTER, DIMENSION(:) :: expns3_int component
200 NULLIFY (sep%expns3_int)
233 IF (ASSOCIATED(sep%expns3_int)) THEN
234 DO i = 1, SIZE(sep%expns3_int)
235 CALL semi_empirical_expns3_release(sep%expns3_int(i)%expns3)
237 DEALLOCATE (sep%expns3_int)
|
| H A D | se_core_core.F | 199 enucij = enucij + se_kind_a%expns3_int(jkind)%expns3%core_core*r3inv
214 force_ab = force_ab + se_kind_a%expns3_int(jkind)%expns3%core_core*dr3inv
|