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[WIP] Add cusp correction based on atomic orbitals #4901

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[WIP] Add cusp correction based on atomic orbitals #4901

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930ba5d
Add atomic-orbital based cusp correction
markdewing Jan 13, 2024
24556d1
Add comment
markdewing Jan 13, 2024
d759aab
Add script for computing cusp parameters
markdewing Jan 16, 2024
60c644a
Correct all the s-type orbitals
markdewing Jan 22, 2024
e0cda53
Fix bugs
markdewing Jan 29, 2024
6e917d2
Add adaptive rc
markdewing Jan 29, 2024
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Fix bugs 
- read of delta
- initialize src_rcut and src_delta to zero.

Also output all the relevant parameters.
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@markdewing
markdewing committed Jan 29, 2024
commit e0cda533178435d9980b12a41c73de351917eb61
10 changes: 6 additions & 4 deletions src/Numerics/GaussianBasisSet.h
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Original file line number Diff line number Diff line change
Expand Up @@ -86,7 +86,7 @@ struct GaussianCombo
};

bool hasShortRangeCusp = false;
real_type src_rcut;
real_type src_rcut = 0.0;
real_type src_alpha;
real_type src_a;
real_type src_c;
Expand All @@ -98,7 +98,7 @@ struct GaussianCombo
real_type src_d3;
real_type src_d4;
real_type src_d5;
real_type src_delta;
real_type src_delta = 0.0;

// The short-ranged cusp is intended to be used with transform="yes" and
// so it only implements the function value and first derivative at the
Expand Down Expand Up @@ -400,9 +400,11 @@ bool GaussianCombo<T>::putBasisGroupH5(hdf_archive& hin, Communicate& myComm)
hin.read(src_d3, "d3");
hin.read(src_d4, "d4");
hin.read(src_d5, "d5");
hin.read(src_d5, "delta");
hin.read(src_delta, "delta");
app_log() << " short range cusp rcut = " << src_rcut << " alpha = " << src_alpha << " a = " << src_a
<< " src_c = " << src_c << std::endl;
<< " src_cp = " << src_cp << " delta = " << src_delta << std::endl;
app_log() << " d0 = " << src_d0 << " d1 = " << src_d1 << " d2 = " << src_d2 << " d3 = " << src_d3
<< " d4 = " << src_d4 << " d5 = " << src_d5 << std::endl;
hin.pop();
}
myComm.bcast(hasShortRangeCusp);
Expand Down