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Update src/Home.py
Browse files- src/Home.py +1 -1
src/Home.py
CHANGED
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@@ -564,7 +564,7 @@ if st.button("🚀 Run DFT Calculation", type="primary"):
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| 564 |
dftObj = DFT(mol, basis, auxbasis_obj, xc=funcidcrysx, grids=grids, gridsLevel=3)
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dftObj.conv_crit = conv_crit
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dftObj.max_itr = max_iterations
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dftObj.ncores =
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| 568 |
dftObj.save_ao_values = True
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# Run SCF calculation
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dftObj = DFT(mol, basis, auxbasis_obj, xc=funcidcrysx, grids=grids, gridsLevel=3)
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dftObj.conv_crit = conv_crit
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dftObj.max_itr = max_iterations
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dftObj.ncores = ncores
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dftObj.save_ao_values = True
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# Run SCF calculation
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