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70 lines
1.4 KiB
Fortran
70 lines
1.4 KiB
Fortran
subroutine correlation_Levy_Zahariev_shift(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,EcLZ)
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! Compute the correlation part of the Levy-Zahariev shift
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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double precision :: EcLZLDA(nsp),EcLZGGA(nsp)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: EcLZ(nsp)
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select case (rung)
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! Hartree calculation
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case(0)
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EcLZ(:) = 0d0
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! LDA functionals
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case(1)
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call lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLZ(:))
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! GGA functionals
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case(2)
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call print_warning('!!! Individual energies NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! Individual energies NYI for hybrids !!!')
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stop
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aC = 0.81d0
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EcLZ(:) = EcLZLDA(:) + aC*(EcLZGGA(:) - EcLZLDA(:))
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! Hartree-Fock calculation
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case(666)
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EcLZ(:) = 0d0
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end select
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end subroutine correlation_Levy_Zahariev_shift
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