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QuAcK/src/eDFT/unrestricted_correlation_individual_energy.f90

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subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,doNcentered,LZc)
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! Compute the correlation energy of individual states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: rung
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integer,intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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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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logical,intent(in) :: doNcentered
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! Local variables
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double precision :: LZcLDA(nspin)
double precision :: LZcGGA(nspin)
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! Output variables
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double precision,intent(out) :: LZc(nspin)
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select case (rung)
! Hartree calculation
case(0)
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LZc(:) = 0d0
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! LDA functionals
case(1)
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call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,doNcentered,LZc)
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! GGA functionals
case(2)
call print_warning('!!! Individual energies NYI for GGAs !!!')
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! MGGA functionals
case(3)
call print_warning('!!! Individual energies NYI for MGGAs !!!')
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! Hybrid functionals
case(4)
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call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,LZc)
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end select
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end subroutine unrestricted_correlation_individual_energy