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https://github.com/pfloos/quack
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clean up code for GT
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7c863d4982
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@ -142,29 +142,27 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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iblock = 3
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dERI = +1d0
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xERI = +0d0
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alpha = +1d0
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:))
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iblock = 4
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dERI = +1d0
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xERI = -1d0
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alpha = +1d0
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:))
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Z(:) = 1d0/(1d0 - Z(:))
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@ -1,4 +1,4 @@
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subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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subroutine renormalization_factor_Tmatrix(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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@ -7,7 +7,6 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
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! Input variables
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double precision,intent(in) :: alpha
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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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@ -33,7 +32,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
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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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Z(p) = Z(p) - rho1(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
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enddo
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enddo
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enddo
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@ -44,7 +43,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
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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,nO+a,kl)/eps)**2
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Z(p) = Z(p) - rho2(p,nO+a,kl)**2*(eps/(eps**2 + eta**2))**2
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enddo
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
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subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute the correlation part of the T-matrix self-energy
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@ -17,9 +17,9 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1
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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) :: rho1(nBas,nBas,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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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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@ -28,41 +28,33 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1
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! Output variables
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double precision,intent(out) :: SigT(nBas,nBas)
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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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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do i=nC+1,nO
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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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eps = e(p) + e(i) - Omega1(cd)
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SigT(p,q) = SigT(p,q) + 2d0*rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
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enddo
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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)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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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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eps = e(p) + e(a) - Omega2(kl)
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SigT(p,q) = SigT(p,q) + 2d0*rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
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enddo
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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,nO+a,kl)*rho2(q,nO+a,kl)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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subroutine self_energy_Tmatrix_diag(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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@ -7,7 +7,6 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
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! Input variables
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double precision,intent(in) :: alpha
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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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@ -32,27 +31,27 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
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double precision,intent(out) :: SigT(nBas)
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!----------------------------------------------
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! Singlet part of the T-matrix self-energy
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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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) + alpha*rho1(p,i,cd)**2/eps
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SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**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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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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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) + alpha*rho2(p,nO+a,kl)**2/eps
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SigT(p) = SigT(p) + rho2(p,nO+a,kl)**2*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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