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Searched refs:obasb (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dlri_integrals.F75 SUBROUTINE lri_int(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
88 CALL lri_int_shg(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
91 CALL lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
233 SUBROUTINE lri_dint(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
246 CALL lri_int_shg(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
249 CALL lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
294 nbb = obasb%nsgf
401 SUBROUTINE lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
421 nbb = obasb%nsgf
451 CALL int_overlap_ab_os(lrii%soo, lrii%dsoo, rab, obasa, obasb, &
[all …]
H A Dlri_environment_methods.F145 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
158 obasa, obasb, particle_set, soo_list, virial)
205 obasb => lri_env%orb_basis(jkind)%gto_basis_set
210 IF (.NOT. ASSOCIATED(obasb)) CYCLE
236 nbb = obasb%nsgf
249 CALL lri_int2(lri_env, lrii, lriint, rab, obasa, obasb, fbasa, fbasb, &
499 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
509 NULLIFY (cell, lriir, lri_ints_rho, nl_iterator, obasa, obasb, &
536 obasb => lri_env%orb_basis(jkind)%gto_basis_set
538 IF (.NOT. ASSOCIATED(obasb)) CYCLE
[all …]
H A Dlri_environment_types.F636 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
641 NULLIFY (fbasa, fbasb, lrii, nl_iterator, obasa, obasb)
669 obasb => lri_env%orb_basis(jkind)%gto_basis_set
674 IF (.NOT. ASSOCIATED(obasb)) CYCLE
692 nbb = obasb%nsgf
855 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
880 obasb => lri_env%orb_basis(jkind)%gto_basis_set
883 IF (.NOT. ASSOCIATED(obasb)) CYCLE
901 nbb = obasb%nsgf
H A Dlri_optimize_ri_basis.F204 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
214 NULLIFY (cell, lriir, lri_ints_rho, nl_iterator, obasa, obasb, &
241 obasb => lri_env%orb_basis(jkind)%gto_basis_set
243 IF (.NOT. ASSOCIATED(obasb)) CYCLE
248 nbb = obasb%nsgf
251 CALL int_overlap_aabb_os(lriir%soaabb, obasa, obasb, rab, lri_env%debug, &
H A Dlri_forces.F187 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
285 obasb => lri_env%orb_basis(jkind)%gto_basis_set
291 CALL lri_dint2(lri_env, lrii, lridint, rab, obasa, obasb, fbasa, fbasb, &
454 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
555 obasb => lri_env%orb_basis(jkind)%gto_basis_set
562 CALL lri_dint2(lri_env, lrii, lridint, rab, obasa, obasb, fbasa, fbasb, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dlri_integrals.F75 SUBROUTINE lri_int(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
88 CALL lri_int_shg(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
91 CALL lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
233 SUBROUTINE lri_dint(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
246 CALL lri_int_shg(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
249 CALL lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, &
294 nbb = obasb%nsgf
401 SUBROUTINE lri_int_os(lri_env, lrii, rab, obasa, obasb, fbasa, fbasb, & argument
421 nbb = obasb%nsgf
451 CALL int_overlap_ab_os(lrii%soo, lrii%dsoo, rab, obasa, obasb, &
[all …]
H A Dlri_environment_methods.F145 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
158 obasa, obasb, particle_set, soo_list, virial)
205 obasb => lri_env%orb_basis(jkind)%gto_basis_set
210 IF (.NOT. ASSOCIATED(obasb)) CYCLE
236 nbb = obasb%nsgf
249 CALL lri_int2(lri_env, lrii, lriint, rab, obasa, obasb, fbasa, fbasb, &
499 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
509 NULLIFY (cell, lriir, lri_ints_rho, nl_iterator, obasa, obasb, &
536 obasb => lri_env%orb_basis(jkind)%gto_basis_set
538 IF (.NOT. ASSOCIATED(obasb)) CYCLE
[all …]
H A Dlri_environment_types.F621 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
626 NULLIFY (fbasa, fbasb, lrii, nl_iterator, obasa, obasb)
654 obasb => lri_env%orb_basis(jkind)%gto_basis_set
659 IF (.NOT. ASSOCIATED(obasb)) CYCLE
677 nbb = obasb%nsgf
840 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
865 obasb => lri_env%orb_basis(jkind)%gto_basis_set
868 IF (.NOT. ASSOCIATED(obasb)) CYCLE
886 nbb = obasb%nsgf
H A Dlri_optimize_ri_basis.F204 TYPE(gto_basis_set_type), POINTER :: obasa, obasb local
214 NULLIFY (cell, lriir, lri_ints_rho, nl_iterator, obasa, obasb, &
241 obasb => lri_env%orb_basis(jkind)%gto_basis_set
243 IF (.NOT. ASSOCIATED(obasb)) CYCLE
248 nbb = obasb%nsgf
251 CALL int_overlap_aabb_os(lriir%soaabb, obasa, obasb, rab, lri_env%debug, &
H A Dlri_forces.F187 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
285 obasb => lri_env%orb_basis(jkind)%gto_basis_set
291 CALL lri_dint2(lri_env, lrii, lridint, rab, obasa, obasb, fbasa, fbasb, &
454 TYPE(gto_basis_set_type), POINTER :: fbasa, fbasb, obasa, obasb local
555 obasb => lri_env%orb_basis(jkind)%gto_basis_set
562 CALL lri_dint2(lri_env, lrii, lridint, rab, obasa, obasb, fbasa, fbasb, &