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https://github.com/pfloos/quack
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fix conflict, nuclear energy fixed in previous commit
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commit
3941db73e3
@ -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* SRG-qsGW ufG0W0 ufGW
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F T 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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# * unrestricted version available
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# * unrestricted version available
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@ -5,14 +5,14 @@
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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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 T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 T 0.01 F F F F
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256 0.00001 T 5 T 0.01 F F T F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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10 0.00001 T 5 T 0.0 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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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T F T F F F
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F F T F F F
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@ -1,2 +1,2 @@
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1 1 1 1 5.
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1 1 1 1 1.
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2 2 2 2 5.
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2 2 2 2 1.
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@ -57,6 +57,11 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
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! Dimension of the supermatrix
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! Dimension of the supermatrix
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
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write(*,*)
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! Dimension of the supermatrix
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n2h1p = nO*nO*nV
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n2h1p = nO*nO*nV
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n2p1h = nV*nV*nO
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n2p1h = nV*nV*nO
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nH = 1 + n2h1p + n2p1h
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nH = 1 + n2h1p + n2p1h
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@ -342,7 +347,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
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klc = klc + 1
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klc = klc + 1
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if(abs(cGW(1+klc,s)) > cutoff2) &
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if(abs(cGW(1+klc,s)) > cutoff2) &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
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write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
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' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
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' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
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@ -49,7 +49,7 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Dimension of the supermatrix
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! Dimension of the supermatrix
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n2h1p = nO*nO*nS
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n2h1p = nO*nO*nV
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n2p1h = nV*nV*nO
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n2p1h = nV*nV*nO
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nH = nBas + n2h1p + n2p1h
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nH = nBas + n2h1p + n2p1h
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