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https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
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parent
9a2244bd9b
commit
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69
input/basis
69
input/basis
@ -1,64 +1,7 @@
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1 6
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1 2
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S 9
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S 3
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1 9.046000E+03 7.000000E-04
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1 38.4216340 0.0237660
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2 1.357000E+03 5.389000E-03
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2 5.7780300 0.1546790
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3 3.093000E+02 2.740600E-02
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3 1.2417740 0.4696300
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 2.248000E-01 1.000000E+00
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1 0.2979640 1.0000000
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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2 6
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S 9
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1 9.046000E+03 7.000000E-04
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2 1.357000E+03 5.389000E-03
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3 3.093000E+02 2.740600E-02
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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1 2.248000E-01 1.000000E+00
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. -1.04008632
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He 0.0 0.0 0.0
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N 0. 0. +1.04008632
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@ -1,4 +1,3 @@
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2
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1
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N 0.0000000000 0.0000000000 -0.5503900175
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He 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 0.5503900175
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@ -5,7 +5,7 @@
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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: singlet triplet TDA
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# spin: singlet triplet TDA
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T T F
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T T T
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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 0.00367493 3
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256 0.00001 T 5 T 0.00367493 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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@ -13,6 +13,6 @@
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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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T T T F
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T T F 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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@ -1,4 +1,4 @@
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subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
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subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
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eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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! Compute the Bethe-Salpeter excitation energies
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@ -11,6 +11,7 @@ subroutine BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold, &
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logical,intent(in) :: TDA
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: triplet_manifold
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subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform a one-shot second-order Green function calculation
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! Perform a one-shot second-order Green function calculation
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@ -11,6 +12,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,et
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logical,intent(in) :: TDA
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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logical,intent(in) :: linearize
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@ -113,7 +115,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linearize,et
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if(BSE) then
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if(BSE) then
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call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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end if
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end if
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@ -606,7 +606,7 @@ program QuAcK
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if(doG0F2) then
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if(doG0F2) then
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call cpu_time(start_GF2)
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call cpu_time(start_GF2)
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call G0F2(BSE,TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,linGF, &
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call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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call cpu_time(end_GF2)
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@ -623,7 +623,7 @@ program QuAcK
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if(doevGF2) then
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if(doevGF2) then
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call cpu_time(start_GF2)
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call cpu_time(start_GF2)
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call evGF2(BSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
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call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet_manifold,triplet_manifold,linGF, &
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singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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call cpu_time(end_GF2)
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subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
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subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold, &
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eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform eigenvalue self-consistent second-order Green function calculation
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! Perform eigenvalue self-consistent second-order Green function calculation
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@ -12,6 +12,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,tripl
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logical,intent(in) :: TDA
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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integer,intent(in) :: maxSCF
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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integer,intent(in) :: max_diis
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@ -167,7 +168,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet_manifold,tripl
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if(BSE) then
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if(BSE) then
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call BSE2(TDA,dBSE,dTDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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end if
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end if
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