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https://github.com/pfloos/quack
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OK for RPA/RPAx/GW
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@ -9,11 +9,11 @@
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# CIS* CIS(D) CID CISD FCI
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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F F F F F
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# RPA* RPAx* ppRPA
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# RPA* RPAx* ppRPA
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F T F
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F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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F F F
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T F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 F 5 1 1 F F
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1024 0.00001 F 5 1 1 T F
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T 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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T 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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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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@ -194,8 +194,12 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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if(exchange_kernel) then
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(1)
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EcBSE(2) = 0.5d0*EcBSE(2)
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else
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EcBSE(2) = 0.0d0
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end if
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end if
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write(*,*)
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write(*,*)
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@ -268,7 +268,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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if(exchange_kernel) then
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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EcBSE(2) = 0.5d0*EcBSE(2)
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else
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EcBSE(2) = 0.0d0
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end if
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end if
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@ -393,7 +393,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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if(exchange_kernel) then
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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EcBSE(2) = 0.5d0*EcBSE(2)
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else
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EcBSE(2) = 0.0d0
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end if
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end if
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@ -124,6 +124,10 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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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) = 0.5d0*EcRPAx(2)
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EcRPAx(2) = 0.5d0*EcRPAx(2)
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else
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EcRPAx(2) = 0d0
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end if
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end if
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write(*,*)
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write(*,*)
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