From 41f48188d58b96f1449db591c5023348e7bf9673 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 16 Oct 2021 18:51:53 +0200 Subject: [PATCH] clean up code for GT --- src/MBPT/G0T0.f90 | 10 +++--- src/MBPT/renormalization_factor_Tmatrix.f90 | 7 ++-- src/MBPT/self_energy_Tmatrix.f90 | 40 +++++++++------------ src/MBPT/self_energy_Tmatrix_diag.f90 | 15 ++++---- 4 files changed, 30 insertions(+), 42 deletions(-) diff --git a/src/MBPT/G0T0.f90 b/src/MBPT/G0T0.f90 index cea99bc..82ea1cd 100644 --- a/src/MBPT/G0T0.f90 +++ b/src/MBPT/G0T0.f90 @@ -142,29 +142,27 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing iblock = 3 dERI = +1d0 xERI = +0d0 - alpha = +1d0 call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), & X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:)) - call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & + call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:)) - call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & + call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:)) iblock = 4 dERI = +1d0 xERI = -1d0 - alpha = +1d0 call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), & X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:)) - call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & + call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:)) - call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & + call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:)) Z(:) = 1d0/(1d0 - Z(:)) diff --git a/src/MBPT/renormalization_factor_Tmatrix.f90 b/src/MBPT/renormalization_factor_Tmatrix.f90 index c4f2a5b..59dbd7f 100644 --- a/src/MBPT/renormalization_factor_Tmatrix.f90 +++ b/src/MBPT/renormalization_factor_Tmatrix.f90 @@ -1,4 +1,4 @@ -subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z) +subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z) ! Compute renormalization factor of the T-matrix self-energy @@ -7,7 +7,6 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O ! Input variables - double precision,intent(in) :: alpha double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nOO @@ -33,7 +32,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O do i=nC+1,nO do cd=1,nVV eps = e(p) + e(i) - Omega1(cd) - Z(p) = Z(p) - (rho1(p,i,cd)/eps)**2 + Z(p) = Z(p) - rho1(p,i,cd)**2*(eps/(eps**2 + eta**2))**2 enddo enddo enddo @@ -44,7 +43,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O do a=1,nV-nR do kl=1,nOO eps = e(p) + e(nO+a) - Omega2(kl) - Z(p) = Z(p) - (rho2(p,nO+a,kl)/eps)**2 + Z(p) = Z(p) - rho2(p,nO+a,kl)**2*(eps/(eps**2 + eta**2))**2 enddo enddo enddo diff --git a/src/MBPT/self_energy_Tmatrix.f90 b/src/MBPT/self_energy_Tmatrix.f90 index 361b17e..651b101 100644 --- a/src/MBPT/self_energy_Tmatrix.f90 +++ b/src/MBPT/self_energy_Tmatrix.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT) +subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT) ! Compute the correlation part of the T-matrix self-energy @@ -17,9 +17,9 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1 integer,intent(in) :: nVV double precision,intent(in) :: e(nBas) double precision,intent(in) :: Omega1(nVV) - double precision,intent(in) :: rho1(nBas,nO,nVV) + double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: Omega2(nOO) - double precision,intent(in) :: rho2(nBas,nV,nOO) + double precision,intent(in) :: rho2(nBas,nBas,nOO) ! Local variables @@ -28,41 +28,33 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1 ! Output variables - double precision,intent(out) :: SigT(nBas,nBas) + double precision,intent(out) :: SigT(nBas) -! Initialize - - SigT = 0d0 - - ! Occupied part of the T-matrix self-energy +!---------------------------------------------- +! Occupied part of the T-matrix self-energy +!---------------------------------------------- do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO - cd = 0 - do c=nO+1,nBas-nR - do d=c+1,nBas-nR - cd = cd + 1 - eps = e(p) + e(i) - Omega1(cd) - SigT(p,q) = SigT(p,q) + 2d0*rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2) - enddo + do cd=1,nVV + eps = e(p) + e(i) - Omega1(cd) + SigT(p) = SigT(p) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2) enddo enddo enddo enddo +!---------------------------------------------- ! Virtual part of the T-matrix self-energy +!---------------------------------------------- do p=nC+1,nBas-nR do q=nC+1,nBas-nR - do a=nO+1,nBas-nR - kl = 0 - do k=nC+1,nO - do l=k+1,nO - kl = kl + 1 - eps = e(p) + e(a) - Omega2(kl) - SigT(p,q) = SigT(p,q) + 2d0*rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2) - enddo + do a=1,nV-nR + do kl=1,nOO + eps = e(p) + e(nO+a) - Omega2(kl) + SigT(p) = SigT(p) + rho2(p,nO+a,kl)*rho2(q,nO+a,kl)*eps/(eps**2 + eta**2) enddo enddo enddo diff --git a/src/MBPT/self_energy_Tmatrix_diag.f90 b/src/MBPT/self_energy_Tmatrix_diag.f90 index bf79950..793c52e 100644 --- a/src/MBPT/self_energy_Tmatrix_diag.f90 +++ b/src/MBPT/self_energy_Tmatrix_diag.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT) +subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT) ! Compute diagonal of the correlation part of the T-matrix self-energy @@ -7,7 +7,6 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1, ! Input variables - double precision,intent(in) :: alpha double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC @@ -32,27 +31,27 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1, double precision,intent(out) :: SigT(nBas) !---------------------------------------------- -! Singlet part of the T-matrix self-energy -!---------------------------------------------- - ! Occupied part of the T-matrix self-energy +!---------------------------------------------- do p=nC+1,nBas-nR do i=nC+1,nO do cd=1,nVV eps = e(p) + e(i) - Omega1(cd) - SigT(p) = SigT(p) + alpha*rho1(p,i,cd)**2/eps + SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2) enddo enddo enddo - ! Virtual part of the T-matrix self-energy +!---------------------------------------------- +! Virtual part of the T-matrix self-energy +!---------------------------------------------- do p=nC+1,nBas-nR do a=1,nV-nR do kl=1,nOO eps = e(p) + e(nO+a) - Omega2(kl) - SigT(p) = SigT(p) + alpha*rho2(p,nO+a,kl)**2/eps + SigT(p) = SigT(p) + rho2(p,nO+a,kl)**2*eps/(eps**2 + eta**2) enddo enddo enddo