| 6:16:41 PM PDT - Wed, Jul 17th 2013 |
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need to modify source code
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JT
The only way to increase the number of digits of the AO overlap matrix printout is by modify the source code of the ga_print() function.
For NWChem 6.3, you can do this by editing the C source code in
$NWCHEM_TOP/src/tools/ga-5-2/global/src/global.util.c
between lines 761 and 774 as shown here (in this case increasing from 5 to 7 digits)
--- global.util.c (revision 10342)
+++ global.util.c (working copy)
@@ -761,16 +761,16 @@
if(ndim > 1)
for(j=0; j<(hip[1]-lop[1]+1); j++)
if((double)dbuf_2d[j*bufsize+i]<100000.0)
- fprintf(file," %11.5f",
+ fprintf(file," %11.7f",
dbuf_2d[j*bufsize+i]);
else
- fprintf(file," %.5e",
+ fprintf(file," %.7e",
dbuf_2d[j*bufsize+i]);
else
if((double)dbuf_2d[i]<100000.0)
- fprintf(file," %11.5f",dbuf_2d[i]);
+ fprintf(file," %11.7f",dbuf_2d[i]);
else
- fprintf(file," %.5e",dbuf_2d[i]);
+ fprintf(file," %.7e",dbuf_2d[i]);
break;
case C_FLOAT:
if(ndim > 1)
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