Skip to content

fix(io): add space separators in out_mat_l format string #7453

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.

Sign up for GitHub

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

Closed
mintleaf84 wants to merge 1 commit into from
+11 −3
Closed

fix(io): add space separators in out_mat_l format string #7453

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
6 changes: 3 additions & 3 deletions source/source_io/module_hs/cal_pLpR.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -273,9 +273,9 @@ void ModuleIO::AngularMomentumCalculator::kernel(
// il and jl are indexes of the angular momentum,
// iz and jz are indexes of the zeta functions
// im and jm are indexes of the magnetic quantum numbers.
std::string fmtstr = "%4d%4d%4d%4d%4d%4d%4d%4d%4d%4d%4d%4d%4d";
fmtstr += "%" + std::to_string(precision*2) + "." + std::to_string(precision) + "e";
fmtstr += "%" + std::to_string(precision*2) + "." + std::to_string(precision) + "e\n";
std::string fmtstr = "%4d %4d %4d %4d %4d %4d %4d %4d %4d %4d %4d %4d %4d";
fmtstr += " %" + std::to_string(precision*2) + "." + std::to_string(precision) + "e";
fmtstr += " %" + std::to_string(precision*2) + "." + std::to_string(precision) + "e\n";
FmtCore fmt(fmtstr);

// placeholders
Expand Down
8 changes: 8 additions & 0 deletions source/source_relax/relax_driver.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -172,6 +172,14 @@ void Relax_Driver::relax_driver(
++istep;
} // end while (istep <= inp.relax_nmax && !stop)

// output the final relaxed structure in CIF format
if (inp.calculation == "relax" || inp.calculation == "cell-relax")
{
ModuleIO::CifParser::write(PARAM.globalv.global_out_dir + "STRU_FINAL.cif",
ucell,
"# Generated by ABACUS ModuleIO::CifParser",
"data_?");
}

if (inp.calculation == "relax" || inp.calculation == "cell-relax")
{
Expand Down
Loading