Integrals

Electron-repulsion (and other) integrals

n_ao4cartshell(id::Integer, info::ILibcint5)

Return the number of AOs for a given cartesian shell id.

n_ao4sphshell(id::Integer, info::ILibcint5)

Return the number of AOs for a given spherical shell id.

eri_2e2idx!(out, basis::BasisSet)

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

eri_2e2idx(basis::BasisSet)

Compute the two-electron 2-index electron-repulsion integral matrix.

kinetic!(out, basis::BasisSet)

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

kinetic(basis::BasisSet)

Compute the kinetic integral matrix.

nuclear!(out, basis::BasisSet)

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

nuclear(basis::BasisSet)

Compute the nuclear integral matrix.

overlap!(out, basis::BasisSet)

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

overlap(basis::BasisSet)

Compute the overlap integral matrix.

eri_2e3idx!(out, ao_basis::BasisSet, fit_basis::BasisSet)

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

eri_2e3idx(ao_basis::BasisSet, fit_basis::BasisSet)

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

eri_2e2idx!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

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.

eri_2e2idx_cart(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

eri_2e2idx!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

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.

eri_2e2idx_sph(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

eri_2e3idx!(out, ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, 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.

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.

eri_2e3idx_cart(ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, 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.

eri_2e3idx!(out, ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, 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.

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.

eri_2e3idx_sph(ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, 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.

kinetic!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

kinetic_cart!(out, i::Int, j::Int, basis::BasisSet)

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

kinetic_cart(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells.

kinetic!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

kinetic_sph!(out, i::Int, j::Int, basis::BasisSet)

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

kinetic_sph(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the kinetic integral between two angular shells.

nuclear!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

nuclear_cart!(out, i::Int, j::Int, basis::BasisSet)

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

nuclear_cart(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells.

nuclear!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

nuclear_sph!(out, i::Int, j::Int, basis::BasisSet)

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

nuclear_sph(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the nuclear integral between two angular shells.

overlap!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

overlap_cart!(out, i::Int, j::Int, basis::BasisSet)

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

overlap_cart(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells.

overlap!(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

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

overlap_sph!(out, i::Int, j::Int, basis::BasisSet)

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

overlap_sph(ash1::AngularShell, ash2::AngularShell, basis::BasisSet)

Compute the overlap integral between two angular shells.

Libcint 5

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

(adapted from GaussianBasis.jl)