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https://github.com/pfloos/quack
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OK for Hubbard
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parent
e66405fa6d
commit
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12
GoHu
12
GoHu
@ -1,9 +1,9 @@
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#! /bin/bash
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cp mol/Hu input/molecule
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cp basis/Hu input/basis
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cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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cp int/Ov.Hu.dat int/Ov.dat
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cp input/molecule.Hu input/molecule
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cp input/basis.Hu input/basis
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cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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cp int/Ov.Hu.dat int/Ov.dat
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./bin/QuAcK
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6
basis/Hu
6
basis/Hu
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1 1
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S 1 1.00
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1 1.0000000 1.0000000
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2 1
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S 1 1.00
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1 1.0000000 1.0000000
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6
input/basis.Hu
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6
input/basis.Hu
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@ -0,0 +1,6 @@
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1 1
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S 1
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1 1.0000000000e+00 1.0000000000e+00
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2 1
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S 1
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1 1.0000000000e+00 1.0000000000e+00
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5
input/molecule.Hu
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5
input/molecule.Hu
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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# Znuc x y z
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X 0.0000000000 0.0000000000 0.0000000000
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X 0.0000000000 0.0000000000 1.0000000000
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@ -1,4 +0,0 @@
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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 1.0
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