Integrals

Exported functions

Two-index integrals

ElemCo.Integrals.eri_2e2idx!Method
eri_2e2idx!(out, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral matrix. The result is stored in out.

ElemCo.Integrals.eri_2e2idx!Method
eri_2e2idx!(out, ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells. The result is stored in out.

ElemCo.Integrals.eri_2e2idx!Method
eri_2e2idx!(out, ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells. The result is stored in out.

ElemCo.Integrals.eri_2e2idxMethod
eri_2e2idx(ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells.

ElemCo.Integrals.eri_2e2idxMethod
eri_2e2idx(ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells.

ElemCo.Integrals.kinetic!Method
kinetic!(out, basis::BasisSet)

Compute the kinetic integral matrix. The result is stored in out.

ElemCo.Integrals.kinetic!Method
kinetic!(out, ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells. The result is stored in out.

ElemCo.Integrals.kinetic!Method
kinetic!(out, ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells. The result is stored in out.

ElemCo.Integrals.kineticMethod
kinetic(ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells.

ElemCo.Integrals.kineticMethod
kinetic(ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells.

ElemCo.Integrals.nuclear!Method
nuclear!(out, basis::BasisSet)

Compute the nuclear integral matrix. The result is stored in out.

ElemCo.Integrals.nuclear!Method
nuclear!(out, ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells. The result is stored in out.

ElemCo.Integrals.nuclear!Method
nuclear!(out, ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells. The result is stored in out.

ElemCo.Integrals.nuclearMethod
nuclear(ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells.

ElemCo.Integrals.nuclearMethod
nuclear(ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells.

ElemCo.Integrals.overlap!Method
overlap!(out, basis::BasisSet)

Compute the overlap integral matrix. The result is stored in out.

ElemCo.Integrals.overlap!Method
overlap!(out, ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells. The result is stored in out.

ElemCo.Integrals.overlap!Method
overlap!(out, ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells. The result is stored in out.

ElemCo.Integrals.overlapMethod
overlap(ash1::ElemCo.BasisSets.CartesianAngularShell, ash2::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells.

ElemCo.Integrals.overlapMethod
overlap(ash1::ElemCo.BasisSets.SphericalAngularShell, ash2::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells.

Three-index integrals

ElemCo.Integrals.eri_2e3idx!Method
eri_2e3idx!(out, ao_basis::BasisSet, fit_basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral. The result is stored in out.

ElemCo.Integrals.eri_2e3idx!Method
eri_2e3idx!(out, ash1ao::ElemCo.BasisSets.CartesianAngularShell, ash2ao::ElemCo.BasisSets.CartesianAngularShell, ashfit::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_{a_1}^{a_2 P}$ for given angular shells. basis has to contain ao and fit bases. The result is stored in out.

ElemCo.Integrals.eri_2e3idx!Method
eri_2e3idx!(out, ash1ao::ElemCo.BasisSets.SphericalAngularShell, ash2ao::ElemCo.BasisSets.SphericalAngularShell, ashfit::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_{a_1}^{a_2 P}$ for given angular shells. basis has to contain ao and fit bases. The result is stored in out.

ElemCo.Integrals.eri_2e3idxMethod
eri_2e3idx(ao_basis::BasisSet, fit_basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral.

ElemCo.Integrals.eri_2e3idxMethod
eri_2e3idx(ash1ao::ElemCo.BasisSets.CartesianAngularShell, ash2ao::ElemCo.BasisSets.CartesianAngularShell, ashfit::ElemCo.BasisSets.CartesianAngularShell, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_{a_1}^{a_2 P}$ for given angular shells. basis has to contain ao and fit bases.

ElemCo.Integrals.eri_2e3idxMethod
eri_2e3idx(ash1ao::ElemCo.BasisSets.SphericalAngularShell, ash2ao::ElemCo.BasisSets.SphericalAngularShell, ashfit::ElemCo.BasisSets.SphericalAngularShell, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_{a_1}^{a_2 P}$ for given angular shells. basis has to contain ao and fit bases.

Internal functions

ElemCo.Integrals.eri_2e2idx_cart!Method
eri_2e2idx_cart!(out, i::Int, j::Int, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells. The result is stored in out.

ElemCo.Integrals.eri_2e2idx_sph!Method
eri_2e2idx_sph!(out, i::Int, j::Int, basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral between two angular shells. The result is stored in out.

ElemCo.Integrals.eri_2e3idx_cart!Method
eri_2e3idx_cart!(out, i::Int, j::Int, P::Int, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_i^{j P}$ for given angular shells. basis has to contain ao and fit bases. The result is stored in out.

ElemCo.Integrals.eri_2e3idx_sph!Method
eri_2e3idx_sph!(out, i::Int, j::Int, P::Int, basis::BasisSet)

Compute the two-electron three-index electron-repulsion integral $v_i^{j P}$ for given angular shells. basis has to contain ao and fit bases. The result is stored in out.

ElemCo.Integrals.kinetic_cart!Method
kinetic_cart!(out, i::Int, j::Int, basis::BasisSet)

Compute the kinetic integral between two angular shells. The result is stored in out.

ElemCo.Integrals.kinetic_sph!Method
kinetic_sph!(out, i::Int, j::Int, basis::BasisSet)

Compute the kinetic integral between two angular shells. The result is stored in out.

ElemCo.Integrals.nuclear_cart!Method
nuclear_cart!(out, i::Int, j::Int, basis::BasisSet)

Compute the nuclear integral between two angular shells. The result is stored in out.

ElemCo.Integrals.nuclear_sph!Method
nuclear_sph!(out, i::Int, j::Int, basis::BasisSet)

Compute the nuclear integral between two angular shells. The result is stored in out.

ElemCo.Integrals.overlap_cart!Method
overlap_cart!(out, i::Int, j::Int, basis::BasisSet)

Compute the overlap integral between two angular shells. The result is stored in out.

ElemCo.Integrals.overlap_sph!Method
overlap_sph!(out, i::Int, j::Int, basis::BasisSet)

Compute the overlap integral between two angular shells. The result is stored in out.

Integral libraries

ElemCo.Libcint5Module
Libcint 5

Minimal wrap around the integral library libcint. This module exposes libcint functions to the Julia interface.

(adapted from GaussianBasis.jl)