From 7c863d4982950e997efb9bc2255b033202ddd0a2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 16 Oct 2021 15:36:24 +0200 Subject: [PATCH] OK for BSE@evGT --- src/MBPT/evGT.f90 | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/MBPT/evGT.f90 b/src/MBPT/evGT.f90 index 1a3a94d..64e3b41 100644 --- a/src/MBPT/evGT.f90 +++ b/src/MBPT/evGT.f90 @@ -1,5 +1,5 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & - BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, & + BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, & nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0) ! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT) @@ -16,7 +16,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: BSE - logical,intent(in) :: TDA_W + logical,intent(in) :: TDA_T logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA @@ -270,8 +270,9 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & if(BSE) then - call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, & - nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGT,eGT,EcRPA,EcBSE) + call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & + ERI_MO,dipole_int,eGT,eGT,EcBSE) if(exchange_kernel) then @@ -305,7 +306,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, & + call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta, & nBas,nC,nO,nV,nR,nS,ERI_MO,eGT,eGT,EcAC) if(exchange_kernel) then