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quack/src/eDFT/lda_correlation_energy.f90

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2019-03-13 11:07:31 +01:00
subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
! Select LDA correlation functional
implicit none
include 'parameters.h'
! Input variables
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) :: rho(nGrid,nspin)
! Output variables
double precision,intent(out) :: Ec(nsp)
! Select correlation functional
select case (DFA)
! Hartree-Fock
case ('HF')
Ec(:) = 0d0
case ('W38')
call W38_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
case ('VWN5')
call VWN5_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
case ('C16')
call C16_lda_correlation_energy(nGrid,weight(:),rho(:,:),Ec(:))
! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
case ('LF19')
call LF19_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
case default
call print_warning('!!! LDA correlation functional not available !!!')
stop
end select
end subroutine lda_correlation_energy