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https://github.com/pfloos/quack
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print qsUGW
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@ -1,9 +1,9 @@
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# RHF UHF KS MOM
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T F F F
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F T F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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T T F F
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F F F F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS* CIS(D) CID CISD
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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F F F
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F F T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,18 +1,18 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.0000001 T 5 1 1 F
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128 0.0000001 T 5 1 1 T
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T T T T
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F T T T F
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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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# 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 0.00367493 F F F F F
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256 0.0000001 T 5 T 0.00367493 F F F F F
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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F T 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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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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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 0.7
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H 0.0 0.0 1.0
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@ -162,6 +162,19 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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! Print orbitals
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'qsUGW spin-up orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,cGW(:,:,1))
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'qsUGW spin-down orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,cGW(:,:,2))
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write(*,*)
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endif
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end subroutine print_qsUGW
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