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opeltre commited on
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27ad58c
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1 Parent(s): 93423ab

add bi2c_1k with updated cutoff value

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TODO: scale GTOs properly to avoid the 10% of zero integrals

bi2c_1k/bi2c_0_0.h5 ADDED
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bi2c_1k/bi2c_0_1.h5 ADDED
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bi2c_1k/bi2c_0_2.h5 ADDED
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bi2c_1k/bi2c_1_1.h5 ADDED
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bi2c_1k/bi2c_1_2.h5 ADDED
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bi2c_1k/bi2c_2_2.h5 ADDED
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generation/Integrals.jl CHANGED
@@ -166,10 +166,11 @@ function mono_integral(basis::Basis)
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  end
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  """
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- bi_integral(basis::Basis[, cutoff=.000_1])
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- Compute a sparse bi-electronic integral matrix."""
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- function bi_integral(basis::Basis, cutoff::Float64 = .000_1)
 
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  # initialize basis set
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  mol, shells = basis
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  bset = BasisSet("mol", mol, shells)
 
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  end
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  """
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+ bi_integral(basis::Basis[, cutoff=.000_01])
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+ Compute a sparse bi-electronic integral matrix.
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+ """
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+ function bi_integral(basis::Basis, cutoff::Float64 = .000_01)
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  # initialize basis set
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  mol, shells = basis
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  bset = BasisSet("mol", mol, shells)