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Replaced exit error code for doublets,quartets, and high spin systems… #72

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Merged
alstark1 merged 1 commit into from
Jan 29, 2026
Merged

Replaced exit error code for doublets,quartets, and high spin systems… #72

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2 changes: 1 addition & 1 deletion env.set.local0
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
#! Other systems may require different paths.

# NVHPC 20.7-21.9, and SDK 24.9-24.11 (and respective openmpi versions) have been found to successfully compile.
module load nvidia-sdk
module load nvidia-sdk/25.5

# Cmake 3.15 and above is required.
module load cmake
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9 changes: 5 additions & 4 deletions src/libio/read.cpp
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Expand Up @@ -2468,15 +2468,16 @@ int read_input(string filename, bool gbasis, vector<vector<double> >& basis, vec
if (nup==1) nup = 0;
else if (nup==3) nup = 1;
else if (nup==5) nup = 2;
else if (nup==7) nup = 3;
else if (nup==2 || nup==4)
{
printf(" ERROR: doublet/quartet not available \n");
exit(1);
printf(" Warning: doublet/quartet may not be fully developed, carefully check results \n");
//exit(1);
}
else if (nup>5)
{
printf(" ERROR: spin>5 not available \n");
exit(1);
printf(" ERROR: spin>5 may not be fully developed, carefully check results \n");
//exit(1);
}
}
if (tok_line.size()>3) natoms++;
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