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3 digit accuracy for PSPW because of https://github.com/nwchemgit/nwchem/issues/970

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edoapra 2024-10-07 13:54:19 -07:00
parent 0a3912ef4e
commit ba9663b356
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GPG key ID: 9E6A0B70826967BA
1 changed files with 25 additions and 1 deletions
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26
QA/nwparse.pl
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@ -312,7 +312,7 @@ foreach $filename (@FILES_TO_PARSE) {
}
if (! $sgroup) {
if (/Total/ && /energy/) {
if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) {
if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
@ -335,6 +335,30 @@ foreach $filename (@FILES_TO_PARSE) {
}
}
if (! $sgroup) {
if (/Total/ && /energy/) {
if ( /PSPW/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.5f\n", set_to_digits(@line_tokens[$itok],4);
}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4);
}
}
}
if (! $sgroup) {
if (/total/ && /energy/) {
if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) {
if ($debug) {print "\ndebug: $_";}