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https://github.com/pfloos/quack
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lr from Toto
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5441aa845a
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3
GoQCaml
3
GoQCaml
@ -1,4 +1,5 @@
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#! /bin/bash
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cd int
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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33
input/basis
33
input/basis
@ -1,30 +1,9 @@
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1 6
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1 3
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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1 0.2976000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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1 1.2750000 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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1 1 1 0 0
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# Znuc x y z
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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He 0.0 0.0 0.0
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@ -1,4 +1,3 @@
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2
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1
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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He 0.0000000000 0.0000000000 0.0000000000
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33
input/weight
33
input/weight
@ -1,30 +1,9 @@
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1 6
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1 3
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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1 0.2976000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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1 1.2750000 1.0000000
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@ -45,7 +45,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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end if
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@ -62,7 +62,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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end if
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@ -714,7 +714,6 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Information for Monte Carlo calculations
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!------------------------------------------------------------------------
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@ -804,6 +803,7 @@ program QuAcK
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! End of QuAcK
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!------------------------------------------------------------------------
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