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