ManasSharma07 commited on
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59019e6
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1 Parent(s): 2cccafa

Update src/Home.py

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  1. src/Home.py +1 -1
src/Home.py CHANGED
@@ -564,7 +564,7 @@ if st.button("🚀 Run DFT Calculation", type="primary"):
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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 = 1
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  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