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https://github.com/pfloos/quack
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47 lines
845 B
Fortran
47 lines
845 B
Fortran
subroutine ec_srlda(nGrid,weight,rho,mu)
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! Compute sr-lda ec
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: mu(nGrid)
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! Local variables
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integer :: iG
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double precision :: r
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double precision :: rs
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double precision :: ecsr
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double precision :: ec
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double precision,parameter :: thres = 1d-15
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! Initialization
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ec = 0d0
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do iG=1,ngrid
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r = max(0d0,rho(iG))
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if(r > thres) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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call srlda(rs,mu(iG),ecsr)
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ec = ec + weight(iG)*ecsr*rho(iG)
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end if
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end do
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print*, 'ec = ',ec
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end subroutine ec_srlda
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