add bi2c_1k with updated cutoff value
Browse filesTODO: scale GTOs properly to avoid the 10% of zero integrals
- bi2c_1k/bi2c_0_0.h5 +3 -0
- bi2c_1k/bi2c_0_1.h5 +3 -0
- bi2c_1k/bi2c_0_2.h5 +3 -0
- bi2c_1k/bi2c_1_1.h5 +3 -0
- bi2c_1k/bi2c_1_2.h5 +3 -0
- bi2c_1k/bi2c_2_2.h5 +3 -0
- generation/Integrals.jl +4 -3
bi2c_1k/bi2c_0_0.h5
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version https://git-lfs.github.com/spec/v1
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oid sha256:680e5100965b6002d57297c22089b69a80fb5189829b82abe245101ecaedde94
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size 102328
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bi2c_1k/bi2c_0_1.h5
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version https://git-lfs.github.com/spec/v1
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oid sha256:1fcfe15ed8632f50fdbc9632cb6c9df7607651fbe5e8bf0d6d2966387cf8549e
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size 228640
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bi2c_1k/bi2c_0_2.h5
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version https://git-lfs.github.com/spec/v1
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oid sha256:356cc34ce0bb525f28f18d1600596420161b8bb551369da27a3f7847b32a6ed8
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size 552928
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bi2c_1k/bi2c_1_1.h5
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version https://git-lfs.github.com/spec/v1
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oid sha256:9693c98fd925c2818539cfc52d645fbf732764d1b708f47e26fca2ce8a309322
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size 538120
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bi2c_1k/bi2c_1_2.h5
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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+
oid sha256:04442ad5df2d9b4afb57dae4d6dba00914841e9d41ec00f8106037d6cf89d961
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size 1263424
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bi2c_1k/bi2c_2_2.h5
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:052a970588c8297d13904737ce5f7a1237568ba6787f3f07b40042f23aad2234
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size 3065848
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generation/Integrals.jl
CHANGED
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@@ -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=.
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Compute a sparse bi-electronic integral matrix.
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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)
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