mirror of
https://github.com/pfloos/quack
synced 2024-06-28 16:12:32 +02:00
82 lines
1.9 KiB
Fortran
82 lines
1.9 KiB
Fortran
subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
|
|
|
! Compute eLDA correlation energy
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
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) :: rho(nGrid,nspin)
|
|
|
|
! Local variables
|
|
|
|
logical :: LDA_centered = .false.
|
|
integer :: iEns,isp
|
|
double precision :: EcLDA(nsp)
|
|
double precision,allocatable :: aLF(:,:)
|
|
double precision,allocatable :: EceLDA(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision :: Ec(nsp)
|
|
|
|
! Allocation
|
|
|
|
allocate(aLF(3,nEns),EceLDA(nsp,nEns))
|
|
|
|
! Parameters for weight-dependent LDA correlation functional
|
|
|
|
aLF(1,1) = -0.0238184d0
|
|
aLF(2,1) = +0.00575719d0
|
|
aLF(3,1) = +0.0830576d0
|
|
|
|
aLF(1,2) = -0.0282814d0
|
|
aLF(2,2) = +0.00340758d0
|
|
aLF(3,2) = +0.0663967d0
|
|
|
|
aLF(1,3) = -0.0144633d0
|
|
aLF(2,3) = -0.0504501d0
|
|
aLF(3,3) = +0.0331287d0
|
|
|
|
! Compute correlation energy for ground, singly-excited and doubly-excited states
|
|
|
|
do iEns=1,nEns
|
|
|
|
call elda_correlation_individual_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
|
|
|
|
end do
|
|
|
|
! LDA-centered functional
|
|
|
|
EcLDA(:) = 0d0
|
|
|
|
if(LDA_centered) then
|
|
|
|
call W38_lda_correlation_individual_energy(nGrid,weight(:),rhow(:,:),rho(:,:),EcLDA(:))
|
|
|
|
do iEns=1,nEns
|
|
do isp=1,nsp
|
|
EceLDA(isp,iEns) = EceLDA(isp,iEns) + EcLDA(isp) - EceLDA(isp,1)
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
! Weight-denpendent functional for ensembles
|
|
|
|
Ec(:) = 0d0
|
|
|
|
do iEns=1,nEns
|
|
do isp=1,nsp
|
|
Ec(isp) = Ec(isp) + wEns(iEns)*EceLDA(isp,iEns)
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine LF19_lda_correlation_individual_energy
|