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Updating images
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docs/scripts/ethylene_symad.py

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -140,10 +140,16 @@ def main():
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# 8) Visualize symmetry-adapted basis functions (SALCs)
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# as real-space contour plots
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# --------------------------------------------------------------------------
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# simple hack to visualize the basis functions
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res_salc['orbc'] = np.identity(res_salc['orbc'].shape[0])
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# custom defined planes
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planes = ['yz'] * res_salc['orbc'].shape[0]
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planes[8] = 'xy'
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planes[9] = 'xz'
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ContourPlotter.build_contourplot(
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res=res_salc,
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filename="ethylene_salcs_yz.png",
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plane="yz",
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plane=planes,
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sz=5.0,
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npts=101,
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nrows=2,

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