LCPQ
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quack
mirror of https://github.com/pfloos/quack
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OK for Hubbard

This commit is contained in:
Pierre-Francois Loos 2021-10-15 21:01:56 +02:00
parent e66405fa6d
commit afdf87dc58
5 changed files with 17 additions and 16 deletions
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12
GoHu
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@ -1,9 +1,9 @@
#! /bin/bash
cp mol/Hu input/molecule
cp basis/Hu input/basis
cp int/ERI.Hu.dat int/ERI.dat
cp int/Kin.Hu.dat int/Kin.dat
cp int/Nuc.Hu.dat int/Nuc.dat
cp int/Ov.Hu.dat int/Ov.dat
cp input/molecule.Hu input/molecule
cp input/basis.Hu input/basis
cp int/ERI.Hu.dat int/ERI.dat
cp int/Kin.Hu.dat int/Kin.dat
cp int/Nuc.Hu.dat int/Nuc.dat
cp int/Ov.Hu.dat int/Ov.dat
./bin/QuAcK

6
basis/Hu
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@ -1,6 +0,0 @@
1 1
S 1 1.00
1 1.0000000 1.0000000
2 1
S 1 1.00
1 1.0000000 1.0000000

6
input/basis.Hu Normal file
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@ -0,0 +1,6 @@
1 1
S 1
1 1.0000000000e+00 1.0000000000e+00
2 1
S 1
1 1.0000000000e+00 1.0000000000e+00

5
input/molecule.Hu Normal file
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# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
X 0.0000000000 0.0000000000 0.0000000000
X 0.0000000000 0.0000000000 1.0000000000

4
mol/Hu.xyz
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@ -1,4 +0,0 @@
2
H 0.0 0.0 0.0
H 0.0 0.0 1.0