Fock builders

Exported functions

ElemCo.FockFactory.gen_density_matrixMethod
gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)

Generate $D_{μν}=C^l_{μi} C^r_{νi}$ with $i$ defined by occvec. Only real part of $D_{μν}$ is kept.

ElemCo.FockFactory.gen_dffockMethod
gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)

Compute DF-HF Fock matrix (integral direct) in AO basis.

If cMO is unrestricted, α and β Fock matrices will be returned.

ElemCo.FockFactory.gen_dffockMethod
gen_dffock(EC::ECInfo, cMO::AbstractArray)

Compute DF-HF Fock matrix in AO basis (using precalculated Cholesky-decomposed integrals).

If cMO is unrestricted, α and β Fock matrices will be returned.

ElemCo.FockFactory.gen_fockMethod
gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)

Calculate closed-shell fock matrix from FCIDump integrals and orbitals CMOl, CMOr.

ElemCo.FockFactory.gen_fockMethod
gen_fock(EC::ECInfo, den::AbstractArray)

Calculate closed-shell fock matrix from FCIDump integrals and density matrix den.

ElemCo.FockFactory.gen_fockMethod
gen_fock(EC::ECInfo, spincase::Symbol, den::AbstractArray, denOS::AbstractArray)

Calculate UHF fock matrix from FCIDump integrals and density matrices den (for spincase) and denOS (opposite spin to spincase).

ElemCo.FockFactory.gen_fockMethod
gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray)

Calculate UHF fock matrix from FCIDump integrals for spincase∈{,} and orbitals CMOl, CMOr and orbitals for the opposite-spin CMOlOS and CMOrOS.

ElemCo.FockFactory.gen_fockMethod
gen_fock(EC::ECInfo, spincase::Symbol)

Calculate UHF fock matrix from FCIDump integrals for spincase∈{,}.

ElemCo.FockFactory.gen_frac_density_matrixMethod
gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation)

Generate $D_{μν}=C^l_{μi} C^r_{νi} n_i$ with $n_i$ provided in occupation. Only real part of $D_{μν}$ is kept.

ElemCo.FockFactory.gen_ufockMethod
gen_ufock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)

Calculate UHF fock matrix from FCIDump integrals and orbitals cMOl, cMOr with cMOl[1] and cMOr[1] - α-MO transformation coefficients and cMOl[2] and cMOr[2] - β-MO transformation coefficients.

ElemCo.FockFactory.gen_ufockMethod
gen_ufock(EC::ECInfo, den::AbstractArray)

Calculate UHF fock matrix from FCIDump integrals and density matrix den.

Internal functions

ElemCo.FockFactory.gen_closed_shell_dffockMethod
gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray)

Compute closed-shell DF-HF Fock matrix in AO basis (using precalculated Cholesky-decomposed integrals).

ElemCo.FockFactory.gen_unrestricted_dffockMethod
gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray)

Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis (using precalculated Cholesky-decomposed integrals).