| line |
true |
false |
branch |
|
184
|
0 |
0 |
unless open LOGFILE, $$out{'FILENAME'} |
|
189
|
0 |
0 |
if /^$/ |
|
192
|
0 |
0 |
if (/^\sADF\s+(\d+).(\d+)\s+RunTime:\s+([a-zA-Z]+)(\d{1,2})-(\d{4})\s\d{2}:\d{2}:\d{2}/) |
|
199
|
0 |
0 |
if (/^\s\*+\s+([a-z_A-Z]+)\s+\*+/) |
|
204
|
0 |
0 |
if (/^\s+Gradient Corrections:\s+([a-zA-Z0-9]+)\s+([a-zA-Z0-9]+)/) |
|
209
|
0 |
0 |
if (/^\s+Symmetry:\s+([CDSIOT])\(([0-9DHILNV]+)\)/) |
|
217
|
0 |
0 |
if (/^\s+Total:\s+(\d+)\s+\z/) |
|
222
|
0 |
0 |
if (/^\s+Total:\s+(\d+)\s+(?:\(Spin-A\)\s+\+\s+)*(\d+)\s+(?:\(Spin-B\))*/) |
|
229
|
0 |
0 |
if (/^\s+Net Charge:\s+(-*\d+)/) |
|
234
|
0 |
0 |
if (/^\s+Spin polar:\s+(\d+)/) |
|
239
|
0 |
0 |
if (/^\s+Total nr. of \(C\)SFOs \(summation over all irreps\)\s+:\s+(\d+)/) |
|
244
|
0 |
0 |
if (/^\s+Orbital\s+Energies,\s+all\s+Irreps/) |
|
250
|
0 |
0 |
if ($symmflag == 1 and /^\s+([123ABDEGHILMPST\.gu]+)\s+\d+\s+[$$out{'SPIN'}]*\s+(\d+\.\d+)\s+(\-*\d\.\d+E\-*\+*\d+)\s+(\-*\d+\.\d+)\s+/) |
|
255
|
0 |
0 |
if ($symm =~ /E[E123\.ug]/) { } |
|
|
0 |
0 |
elsif ($symm =~ /T[123\.ug]/) { } |
|
260
|
0 |
0 |
if $orbcount == -1 |
|
267
|
0 |
0 |
if $MOcount == $$out{'NBASIS'} |
|
272
|
0 |
0 |
if (/^\s+.*\s+GGA-XC\s+(-*\d+\.\d+)\s+a\.u\./) |
|
278
|
0 |
0 |
if (/^\s+Total\s+S2\s+\(S\s+squared\)\s+\d\.\d+\s+(\d\.\d+)/) |