/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | lri_integrals.F | 75 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 …]
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H A D | lri_environment_methods.F | 145 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 …]
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H A D | lri_environment_types.F | 636 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
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H A D | lri_optimize_ri_basis.F | 204 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, &
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H A D | lri_forces.F | 187 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, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | lri_integrals.F | 75 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 …]
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H A D | lri_environment_methods.F | 145 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 …]
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H A D | lri_environment_types.F | 621 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
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H A D | lri_optimize_ri_basis.F | 204 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, &
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H A D | lri_forces.F | 187 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, &
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