Skip to content

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

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
wants to merge 6 commits into
base: develop
Choose a base branch
from
Draft
Changes from 1 commit
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
Fix bugs
- read of delta
- initialize src_rcut and src_delta to zero.

Also output all the relevant parameters.
  • Loading branch information
markdewing committed Jan 29, 2024
commit e0cda533178435d9980b12a41c73de351917eb61
10 changes: 6 additions & 4 deletions src/Numerics/GaussianBasisSet.h
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