Fock builders

Fock builders (using FciDump or DF integrals)

gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec)

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

gen_dffock(EC::ECInfo, cMO::MOs, bao, bfit)

Compute unrestricted DF-HF Fock matrices SpinMatrix(Fα, Fβ) in AO basis (integral direct).

gen_dffock(EC::ECInfo, cMO::MOs)

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

gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit)

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

gen_dffock(EC::ECInfo, cMO::Matrix{Float64})

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

gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix)

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

gen_fock(EC::ECInfo, den::Matrix)

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

gen_fock(EC::ECInfo, spincase::Symbol, den::Matrix, denOS::Matrix)

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

gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix)

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

gen_fock(EC::ECInfo, spincase::Symbol)

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

gen_fock(EC::ECInfo)

Calculate closed-shell fock matrix from FCIDump integrals.

gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, 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.

gen_ufock(EC::ECInfo, CMOl::MOs, CMOr::MOs)

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.

gen_ufock(EC::ECInfo, den::SpinMatrix)

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