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Merge pull request #3 from nlk36701/Mitchell
Mitchell
2 parents 42e09ff + 86cf4d5 commit c82ef5f

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474 files changed

+45040
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.gitignore

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.nfs*

.nfs00000000404a413c00000b3a

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1_Closed_Shell/77_propane/manual_projection.py

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def run(self):
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HA_str = normalize(np.array([
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[1, 1],
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[1, 1],
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[1,-1],
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]).T)
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]).T)
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CH_str2 = normalize(np.array([
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[1, 1],
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[1, 1],
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[1,-1],
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]).T)
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1_Closed_Shell/80_isobutane/manual_projection.py

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HC_str = np.eye(1)
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HA_str = normalize(np.array([
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[ 1, 1, 1],
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[ 2,-1,-1],
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[ 0, 1,-1],
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[1, 1, 1],
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[2,-1,-1],
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[0, 1,-1],
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]).T)
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CH_str = normalize(np.array([

1_Linear/34_ketene/CCSD_T_TZ/zmat

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3_Dimers/10_ethene/CCSD_T_aDZ/zmat

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