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quack/src/eDFT/restricted_lda_correlation_energy.f90

48 lines
1.0 KiB
Fortran

subroutine restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ec)
! Select LDA correlation functional
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: LDA_centered
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)
! Output variables
double precision,intent(out) :: Ec
! Select correlation functional
select case (DFA)
! Hartree-Fock
case ('HF')
Ec = 0d0
case ('RVWN5')
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec)
case ('RMFL20')
call RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
case default
call print_warning('!!! LDA correlation functional not available !!!')
stop
end select
end subroutine restricted_lda_correlation_energy