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fix bug in URPAx

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This commit is contained in:
Pierre-Francois Loos 2021-04-01 22:54:23 +02:00
parent 6d590f237f
commit 78b0f7abb9
3 changed files with 3 additions and 3 deletions
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2
input/options
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@ -11,7 +11,7 @@
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # 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 256 0.0000001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T T T T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F T T F F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

2
src/RPA/URPAx.f90
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@ -122,7 +122,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
if(exchange_kernel) then if(exchange_kernel) then
EcRPAx(1) = 0.5d0*EcRPAx(1) EcRPAx(1) = 0.5d0*EcRPAx(1)
EcRPAx(2) = 1.5d0*EcRPAx(2) EcRPAx(2) = 0.5d0*EcRPAx(2)
end if end if

2
src/RPA/unrestricted_ACFDT.f90
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@ -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)) 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(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin) write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)