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Added RI=6 for larger aux basis for jellium #90

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Merged
DuttaS12 merged 2 commits into from
May 12, 2026
Merged

Added RI=6 for larger aux basis for jellium #90

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3a36df6
Added conditionals for larger aux basis
DuttaS12 May 12, 2026
16fe96d
Merge branch 'main' into srijita
DuttaS12 May 12, 2026
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58 changes: 45 additions & 13 deletions src/libio/read.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -2796,37 +2796,69 @@ int get_bsize_jellium(double ztr, int l1, int auto_ri)
int bmax = 1;
if (l1==0)
{
if (ztr>200. && auto_ri>4)
bmax = 33;
else if (ztr>20.)
bmax = 21;
if (ztr>20.)
{
if (auto_ri == 6)
bmax = 31;
else if (ztr>200. && auto_ri>4)
bmax = 33;
else
bmax = 21;
}
else
bmax = 17;
}
if (l1==1)
{
if (ztr>200. && auto_ri>4)
bmax = 29;
else if (ztr>20.)
bmax = 19;
if (ztr>20.)
{
if (auto_ri == 6)
bmax = 27;
else if (ztr>200. && auto_ri>4)
bmax = 29;
else
bmax = 19;
}
else
bmax = 15;
}
if (l1==2)
{
if (ztr>10. && auto_ri>4)
if (auto_ri == 6)
bmax = 15;
else if (ztr>10. && auto_ri>4)
bmax = 12;
else
bmax = 9;
}
if (l1==3)
bmax = 7;
{
if (auto_ri == 6)
bmax = 9;
else
bmax = 7;
}
if (l1==4)
bmax = 5;
{
if (auto_ri == 6)
bmax = 7;
else
bmax = 5;
}
if (l1==5)
bmax = 3;
{
if (auto_ri == 6)
bmax = 5;
else
bmax = 3;
}
if (l1==6)
bmax = 1;
{
if (auto_ri == 6)
bmax = 3;
else
bmax = 1;
}

return bmax;
}
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