2019-07-09 16:17:10 +02:00
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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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2019-07-15 12:07:54 +02:00
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double precision :: r,ra,rb
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2019-07-09 16:17:10 +02:00
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double precision :: rs
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2019-07-15 12:07:54 +02:00
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double precision :: ec_lda,ecmd_lda
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double precision :: ec,ecmd,vcup,vcdw
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2019-07-09 16:17:10 +02:00
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! Initialization
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2019-07-15 12:07:54 +02:00
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ec_lda = 0d0
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ecmd_lda = 0d0
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2019-07-09 16:17:10 +02:00
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do iG=1,ngrid
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r = max(0d0,rho(iG))
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2019-07-15 12:07:54 +02:00
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ra = 0.5d0*r
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rb = 0.5d0*r
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2019-07-09 16:17:10 +02:00
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2019-07-09 23:09:32 +02:00
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if(r > threshold) then
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2019-07-09 16:17:10 +02:00
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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2019-07-09 23:09:32 +02:00
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call lsdsr(rs,0d0,mu(iG),ec,vcup,vcdw)
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2019-07-15 12:07:54 +02:00
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call ESRC_MD_LDAERF(mu(iG),ra,rb,.true.,ecmd)
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ec_lda = ec_lda + weight(iG)*ec*r
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ecmd_lda = ecmd_lda + weight(iG)*ecmd*r
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2019-07-09 16:17:10 +02:00
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end if
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end do
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2019-07-15 12:07:54 +02:00
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write(*,*)
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write(*,'(A32,1X,F16.10)') 'Ec(sr-LDA) = ',ec_lda
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write(*,'(A32,1X,F16.10)') 'Ecmd(sr-LDA) = ',ec_lda + ecmd_lda
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write(*,*)
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2019-07-09 16:17:10 +02:00
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end subroutine ec_srlda
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