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Changes on ecCC to accomodate ACI #16

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Jul 28, 2020
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Changes on ecCC to accomodate ACI #16

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Changes on ecCC to accomodate ACI
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@gustavojra
gustavojra committed Jul 28, 2020
commit e45e3363dc31bf220bc7a7722ffc9a6e5da97ad9
3 changes: 2 additions & 1 deletion src/Core/SinglePointEnergy.jl
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Expand Up @@ -3,7 +3,8 @@ export @energy
energy_dict = Dict{String, Expr}(
"rhf" => :(Fermi.HartreeFock.RHF()),
"ccsd" => :(Fermi.CoupledCluster.RCCSD()),
"ccsd(t)"=> :(Fermi.CoupledCluster.RCCSDpT()),
"ecccsd" => :(Fermi.CoupledCluster.ecRCCSD()),
"ccsdpt"=> :(Fermi.CoupledCluster.RCCSDpT()),
"ci" => :(Fermi.ConfigurationInteraction.CASCI()),
)

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8 changes: 8 additions & 0 deletions src/Methods/CoupledCluster/RCCSD/CTF.jl
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Expand Up @@ -27,6 +27,14 @@ end
Compute a RCCSD wave function using the Compiled time factorization algorithm (CTF). Precision (T), reference wavefunction (refwfn)
and molecular orbital integrals (moint) must be passed.
"""
function RCCSD{T}(refwfn::RHF, moint::PhysRestrictedMOIntegrals, Alg::CTF) where T <: AbstractFloat
d = [i - a for i = diag(moint.oo), a = diag(moint.vv)]
D = [i + j - a - b for i = diag(moint.oo), j = diag(moint.oo), a = diag(moint.vv), b = diag(moint.vv)]
newT1 = moint.ov./d
newT2 = moint.oovv./D
RCCSD{T}(refwfn, moint, newT1, newT2, Alg)
end

function RCCSD{T}(refwfn::RHF, guess::RCCSD{Tb}, moint::PhysRestrictedMOIntegrals, Alg::CTF) where { T <: AbstractFloat,
Tb <: AbstractFloat }
d = [i - a for i = diag(moint.oo), a = diag(moint.vv)]
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