mirror of
https://github.com/pfloos/quack
synced 2025-01-05 19:08:46 +01:00
316 lines
8.0 KiB
Fortran
316 lines
8.0 KiB
Fortran
subroutine eomRG0W0(dotest,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! EOM version of G0W0
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: eHF(nOrb)
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! Local variables
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integer :: p
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integer :: s
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: jb,kc,ia,ja
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integer :: klc,kcd,ija,ijb,iab,jab
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logical :: print_W = .false.
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logical :: dRPA
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integer :: isp_W
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double precision :: EcRPA
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integer :: n2h1p,n2p1h,nH
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double precision,external :: Kronecker_delta
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: cGW(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: Z(:)
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integer,allocatable :: order(:)
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logical :: verbose = .false.
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision :: eF
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double precision,parameter :: window = 2.5d0
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double precision :: start_timing,end_timing,timing
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'***********************************'
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write(*,*)'* Restricted EOM-G0W0 Calculation *'
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write(*,*)'***********************************'
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write(*,*)
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! Dimension of the supermatrix
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n2h1p = nO*nO*nV
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n2p1h = nV*nV*nO
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nH = 1 + n2h1p + n2p1h
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! Memory allocation
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allocate(H(nH,nH),eGW(nH),cGW(nH,nH),Z(nH),order(nH))
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! Initialization
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dRPA = .true.
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EcRPA = 0d0
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eF = 0.5d0*(eHF(nO+1) + eHF(nO))
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!-------------------------!
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! Main loop over orbitals !
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!-------------------------!
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do p=nO,nO+1
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H(:,:) = 0d0
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!-----------------------------------------!
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! Compute BSE supermatrix !
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!-----------------------------------------!
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! !
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! | A V2h1p V2p1h 0 0 | !
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! | | !
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! | V2h1p A2h2p 0 B2h1p 0 | !
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! | | !
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! H = | V2p1h 0 A2p2h 0 B2p1h | !
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! | | !
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! | 0 0 0 0 0 | !
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! | | !
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! | 0 0 0 0 0 | !
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! !
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!-----------------------------------------!
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call wall_time(start_timing)
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!---------!
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! Block F !
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!---------!
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H(1,1) = eHF(p)
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!-------------!
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! Block V2h1p !
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!-------------!
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nOrb-nR
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ija = ija + 1
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H(1 ,1+ija) = sqrt(2d0)*ERI(p,a,i,j)
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H(1+ija,1 ) = sqrt(2d0)*ERI(p,a,i,j)
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! H(1+n2h1p+n2p1h+ija,1 ) = sqrt(2d0)*ERI(p,a,i,j)
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! H(1+ija,1+n2h1p+n2p1h ) = sqrt(2d0)*ERI(p,a,i,j)
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end do
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end do
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end do
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!-------------!
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! Block V2p1h !
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!-------------!
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do b=nO+1,nOrb-nR
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iab = iab + 1
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H(1 ,1+n2h1p+iab) = sqrt(2d0)*ERI(p,i,b,a)
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H(1+n2h1p+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a)
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! H(1 ,1+2*n2h1p+n2p1h+iab) = sqrt(2d0)*ERI(p,i,b,a)
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! H(1+2*n2h1p+n2p1h+iab,1 ) = sqrt(2d0)*ERI(p,i,b,a)
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end do
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end do
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end do
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!-------------!
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! Block A2h1p !
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!-------------!
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ija = 0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nOrb-nR
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ija = ija + 1
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klc = 0
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do k=nC+1,nO
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do l=nC+1,nO
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do c=nO+1,nOrb-nR
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klc = klc + 1
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H(1+ija,1+klc) &
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= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
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- 2d0*ERI(j,c,a,l) - 2d0*ERI(j,l,a,c))*Kronecker_delta(i,k)
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! H(1+n2h1p+n2p1h+ija,1+n2h1p+n2p1h+klc) &
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! = ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
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! - 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
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end do
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end do
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end do
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end do
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end do
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end do
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!-------------!
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! Block A2p1h !
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!-------------!
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iab = 0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do b=nO+1,nOrb-nR
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iab = iab + 1
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kcd = 0
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do k=nC+1,nO
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do c=nO+1,nOrb-nR
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do d=nO+1,nOrb-nR
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kcd = kcd + 1
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H(1+n2h1p+iab,1+n2h1p+kcd) &
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= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
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+ 2d0*ERI(a,k,i,c) + 2d0*ERI(a,c,i,k))*Kronecker_delta(b,d)
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! H(1+2*n2h1p+n2p1h+iab,1+2*n2h1p+n2p1h+kcd) &
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! = ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
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! + 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
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end do
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end do
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end do
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end do
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end do
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end do
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!-------------!
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! Block B2h1p !
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!-------------!
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! ija = 0
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! do i=nC+1,nO
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! do j=nC+1,nO
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! do a=nO+1,nOrb-nR
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! ija = ija + 1
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! kcd = 0
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! do k=nC+1,nO
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! do c=nO+1,nOrb-nR
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! do d=nO+1,nOrb-nR
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! kcd = kcd + 1
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!
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! H(1+ija,1+n2h1p+kcd) = - 2d0*ERI(j,k,a,c)
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!
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! end do
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! end do
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! end do
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!
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! end do
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! end do
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! end do
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!-------------!
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! Block B2p1h !
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!-------------!
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! iab = 0
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! do i=nC+1,nO
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! do a=nO+1,nOrb-nR
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! do b=nO+1,nOrb-nR
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! iab = iab + 1
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! klc = 0
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! do k=nC+1,nO
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! do l=nC+1,nO
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! do c=nO+1,nOrb-nR
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! klc = klc + 1
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! H(1+n2h1p+iab,1+klc) = - 2d0*ERI(a,c,i,l)
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!
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! end do
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! end do
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! end do
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!
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! end do
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! end do
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! end do
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!-------------------------!
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! Diagonalize supermatrix !
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!-------------------------!
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call wall_time(start_timing)
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call diagonalize_general_matrix(nH,H,eGW,cGW)
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do s=1,nH
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order(s) = s
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end do
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call quick_sort(eGW,order,nH)
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call set_order(cGW,order,nH,nH)
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call wall_time(end_timing)
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timing = end_timing - start_timing
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write(*,*)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for construction of supermatrix = ',timing,' seconds'
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write(*,*)
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!-----------------!
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! Compute weights !
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!-----------------!
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do s=1,nH
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Z(s) = cGW(1,s)**2
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end do
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A32,I3,A8)')'| G0W0 energies (eV) for orbital',p,' |'
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
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'|','#','|','e_QP','|','Z','|'
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write(*,*)'-------------------------------------------'
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do s=1,nH
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! if(eGW(s) < eF .and. eGW(s) > eF - window) then
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if(Z(s) > cutoff1) then
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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end if
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end do
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write(*,*)'-------------------------------------------'
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write(*,*)
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end do ! Loop on the orbital in the e block
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end subroutine
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