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Fixing bug in symmetry example
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examples/ethylene_symap.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -104,7 +104,7 @@ def main():
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g.c /= np.sqrt(S)
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# re-perform Hartree-Fock calculation using the symmetry adapted basis
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res = HF().rhf(mol, cgfs_symad, verbose=True)
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res = HF(mol, cgfs_symad).rhf(verbose=True)
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fig, ax = plt.subplots(1,1, dpi=144, figsize=(7,7))
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plot_matrix(ax, res['overlap'], symlabels, symlabels)
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plt.show()

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