diff --git a/input/options b/input/options index 651045a..ae16f8a 100644 --- a/input/options +++ b/input/options @@ -11,7 +11,7 @@ # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 256 0.0000001 T 5 T 0.0 F F F F F # ACFDT: AC Kx XBS - F T T + T T T # BSE: BSE dBSE dTDA evDyn F T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/src/RPA/URPAx.f90 b/src/RPA/URPAx.f90 index 90f329c..ec52d87 100644 --- a/src/RPA/URPAx.f90 +++ b/src/RPA/URPAx.f90 @@ -122,7 +122,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n if(exchange_kernel) then EcRPAx(1) = 0.5d0*EcRPAx(1) - EcRPAx(2) = 1.5d0*EcRPAx(2) + EcRPAx(2) = 0.5d0*EcRPAx(2) end if diff --git a/src/RPA/unrestricted_ACFDT.f90 b/src/RPA/unrestricted_ACFDT.f90 index ded29de..bdd9435 100644 --- a/src/RPA/unrestricted_ACFDT.f90 +++ b/src/RPA/unrestricted_ACFDT.f90 @@ -192,7 +192,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin)) - if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(ispin) + if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)