PTEROSOR/QuAcK
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minor modifications

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This commit is contained in:
Clotilde Marut 2020-07-04 13:19:45 +02:00
parent 0d78b5195c
commit 22dda9af8b
3 changed files with 4 additions and 4 deletions
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4
input/dft
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@ -1,12 +1,12 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS eDFT-UKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,RMFL20 # LDA = 1: RS51,RMFL20
# GGA = 2: RB88 # GGA = 2: RB88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RCC 1 US51
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20

2
src/eDFT/print_unrestricted_individual_energy.f90
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@ -16,7 +16,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
double precision,intent(in) :: EJ(nsp,nEns) double precision,intent(in) :: EJ(nsp,nEns)
double precision,intent(in) :: Ex(nspin,nEns), Ec(nsp,nEns), Exc(nEns) double precision,intent(in) :: Ex(nspin,nEns), Ec(nsp,nEns), Exc(nEns)
double precision,intent(in) :: Eaux(nspin,nEns) double precision,intent(in) :: Eaux(nspin,nEns)
double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nspin,nEns) double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nsp,nEns)
double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns) double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
double precision,intent(in) :: Omaux(nEns) double precision,intent(in) :: Omaux(nEns)
double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)

2
src/eDFT/unrestricted_auxiliary_energy.f90
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@ -45,6 +45,6 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
iEns = 3 iEns = 3
Eaux(1,iEns) = sum(eps(1:nO(1)+1,1)) Eaux(1,iEns) = sum(eps(1:nO(1)+1,1))
Eaux(2,iEns) = sum(eps(1:nO(2) ,2)) Eaux(2,iEns) = sum(eps(1:nO(2),2))
end subroutine unrestricted_auxiliary_energy end subroutine unrestricted_auxiliary_energy