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https://github.com/pfloos/quack
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remove soG0T0
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@ -1,82 +0,0 @@
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subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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! Local variables
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: p
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integer :: ab,cd,ij,kl
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: rho1(nBas,nO,nVV)
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double precision,intent(out) :: rho2(nBas,nV,nOO)
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! Initialization
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do ab=1,nVV
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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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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do a=1,nV-nR
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do ij=1,nOO
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
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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 subroutine excitation_density_Tmatrix_so
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subroutine renormalization_factor_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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! Compute renormalization factor of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nV,nOO)
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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!----------------------------------------------
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! T-matrix renormalization factor in the spinorbital basis
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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Z(p) = Z(p) + (rho1(p,i,cd)/eps)**2
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=1,nV-nR
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do kl=1,nOO
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eps = e(p) + e(nO+a) - Omega2(kl)
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Z(p) = Z(p) + (rho2(p,a,kl)/eps)**2
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enddo
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enddo
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enddo
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! Compute renormalization factor from derivative of SigT
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Z(:) = 1d0/(1d0 + Z(:))
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end subroutine renormalization_factor_Tmatrix_so
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@ -1,63 +0,0 @@
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subroutine self_energy_Tmatrix_diag_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute diagonal of the correlation part of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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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) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nV,nOO)
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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double precision :: eps
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! Output variables
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double precision,intent(out) :: SigT(nBas)
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! Initialize
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SigT(:) = 0d0
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!----------------------------------------------
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! T-matrix self-energy in the spinorbital basis
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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SigT(p) = SigT(p) + rho1(p,i,cd)**2/eps
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=1,nV-nR
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do kl=1,nOO
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eps = e(p) + e(nO+a) - Omega2(kl)
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SigT(p) = SigT(p) + rho2(p,a,kl)**2/eps
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enddo
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enddo
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enddo
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end subroutine self_energy_Tmatrix_diag_so
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@ -1,121 +0,0 @@
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subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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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) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision :: EcRPA
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integer :: nBas2,nC2,nO2,nV2,nR2
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double precision,allocatable :: Omega1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: rho1(:,:,:)
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double precision,allocatable :: Omega2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: rho2(:,:,:)
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double precision,allocatable :: SigT(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: eG0T0(:)
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double precision,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot soG0T0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Define occupied and virtual spaces
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nBas2 = 2*nBas
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nO2 = 2*nO
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nV2 = 2*nV
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nC2 = 2*nC
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nR2 = 2*nR
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! Spatial to spin orbitals
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Dimensions of the rr-RPA linear reponse matrices
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nOO = nO2*(nO2 - 1)/2
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nVV = nV2*(nV2 - 1)/2
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! Memory allocation
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allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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rho1(nBas2,nO2,nVV),rho2(nBas2,nV2,nOO), &
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eG0T0(nBas2),SigT(nBas2),Z(nBas2))
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!----------------------------------------------
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! Spinorbital basis
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!----------------------------------------------
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ispin = 4
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:),sERI(:,:,:,:), &
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Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:), &
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EcRPA)
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:))
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
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X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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SigT(:))
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! Compute renormalization factor for T-matrix self-energy
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call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF(:), &
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Omega1(:),rho1(:,:,:),Omega2(:),rho2(:,:,:), &
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Z(:))
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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eG0T0(:) = seHF(:) + SigT(:)
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! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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call print_G0T0(nBas2,nO2,seHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA)
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end subroutine soG0T0
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