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https://github.com/pfloos/quack
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properly included SOSEX (still probably bugged)
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@ -6,14 +6,14 @@
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# GGA = 2: B88,G96,PBE
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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# Hybrid = 4: HF,B3LYP,PBE
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4 B3LYP
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1 S51
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# correlation rung:
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# correlation rung:
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# Hartree = 0: H
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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# Hybrid = 4: HF,B3LYP,PBE
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4 B3LYP
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1 VWN5
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# quadrature grid SG-n
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# quadrature grid SG-n
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0
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0
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD DCD CCSD CCSD(T)
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# CCD DCD CCSD CCSD(T)
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@ -13,7 +13,7 @@
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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* ufG0W0 ufGW
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F 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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@ -9,10 +9,10 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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256 0.00001 T 5 T 0.0 3
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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 T 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 F T
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F F 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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@ -953,12 +953,15 @@ program QuAcK
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
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else
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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! SOSEX extrension of GW
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linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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! call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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! eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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if(SOSEX) then
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call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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end if
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end if
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end if
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@ -1059,6 +1062,8 @@ program QuAcK
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
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write(*,*)
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write(*,*)
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! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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end if
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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