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https://github.com/pfloos/quack
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correcting printing error in G0W0
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3349b92e55
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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 T F
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1024 0.0000001 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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@ -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 0.00001 T 5 T 0.0 F F F F F
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256 0.00001 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 F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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T F T F
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T F 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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@ -1,4 +1,4 @@
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2
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 0.740848
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H 0.0 0.0 10.0
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@ -208,9 +208,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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if(doACFDT) then
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if(doACFDT) then
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write(*,*) '--------------------------------------------------------------'
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write(*,*) '-------------------------------------------------------------'
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write(*,*) ' Adiabatic connection version of BSE@UG0W0 correlation energy '
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write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
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write(*,*) '--------------------------------------------------------------'
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write(*,*) '-------------------------------------------------------------'
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write(*,*)
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write(*,*)
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if(doXBS) then
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if(doXBS) then
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@ -224,10 +224,10 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -215,9 +215,9 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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if(doACFDT) then
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if(doACFDT) then
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write(*,*) '------------------------------------------------------'
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write(*,*) '------------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) 'Adiabatic connection version of BSE@UG0W0 correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*) '------------------------------------------------------------'
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write(*,*)
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write(*,*)
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if(doXBS) then
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if(doXBS) then
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