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QuAcK/src/eDFT/unrestricted_correlation_derivative_discontinuity.f90

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subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,Ec)
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! Compute the correlation part of the derivative discontinuity
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
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double precision,intent(in) :: kappa(nEns)
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! Local variables
double precision :: aC
! Output variables
double precision,intent(out) :: Ec(nsp,nEns)
select case (rung)
! Hartree calculation
case(0)
Ec(:,:) = 0d0
! LDA functionals
case(1)
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call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! GGA functionals
case(2)
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call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! MGGA functionals
case(3)
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call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! Hybrid functionals
case(4)
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call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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end select
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end subroutine unrestricted_correlation_derivative_discontinuity