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OK for BSE@evGT

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This commit is contained in:
Pierre-Francois Loos 2021-10-16 15:36:24 +02:00
parent 0fa90ab2a9
commit 7c863d4982
1 changed files with 6 additions and 5 deletions
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11
src/MBPT/evGT.f90
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@ -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