From beaba5f1522f7adcb13ccb1b8b82dfe034c59966 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 16 Oct 2021 19:43:40 +0200 Subject: [PATCH] more cleaning for GT --- src/MBPT/Bethe_Salpeter_Tmatrix.f90 | 6 ++--- src/MBPT/G0T0.f90 | 36 ++++++++++++----------------- 2 files changed, 17 insertions(+), 25 deletions(-) diff --git a/src/MBPT/Bethe_Salpeter_Tmatrix.f90 b/src/MBPT/Bethe_Salpeter_Tmatrix.f90 index fe5a859..9ee4188 100644 --- a/src/MBPT/Bethe_Salpeter_Tmatrix.f90 +++ b/src/MBPT/Bethe_Salpeter_Tmatrix.f90 @@ -90,8 +90,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) -! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI, & -! X1s,Y1s,rho1s,X2s,Y2s,rho2s) +! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) @@ -108,8 +107,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) -! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI, & -! X1t,Y1t,rho1t,X2t,Y2t,rho2t) +! call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) diff --git a/src/MBPT/G0T0.f90 b/src/MBPT/G0T0.f90 index 82ea1cd..3574a56 100644 --- a/src/MBPT/G0T0.f90 +++ b/src/MBPT/G0T0.f90 @@ -106,8 +106,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing ! Compute linear response - call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI_MO(:,:,:,:), & - Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) + call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,ERI_MO, & + Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) ! EcRPA(ispin) = 1d0*EcRPA(ispin) @@ -123,8 +123,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing ! Compute linear response - call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI_MO(:,:,:,:), & - Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) + call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,ERI_MO, & + Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) ! EcRPA(ispin) = 2d0*EcRPA(ispin) ! EcRPA(ispin) = 3d0*EcRPA(ispin) @@ -143,27 +143,21 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing dERI = +1d0 xERI = +0d0 - call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), & - X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:)) + 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(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & - Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:)) + call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & - Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:)) + call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z) iblock = 4 dERI = +1d0 xERI = -1d0 - call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), & - X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:)) + 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(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & - Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:)) + call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & - Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:)) + call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z) Z(:) = 1d0/(1d0 - Z(:)) @@ -196,16 +190,16 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing ispin = 1 iblock = 3 - call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI_MO(:,:,:,:), & - Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) + call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0,ERI_MO, & + Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) ispin = 2 iblock = 4 - call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI_MO(:,:,:,:), & - Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) + call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0,ERI_MO, & + Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) - call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:)) + call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcRPA) ! Perform BSE calculation