Commit eddca0d1 authored by juan rodriguez-carvajal's avatar juan rodriguez-carvajal
Browse files

Change in Bond_Str.f90 to avoid a division by zero in some circumstances....

Change in Bond_Str.f90 to avoid a division by zero in some circumstances. Downgrading the optimization to O2 in Bond_Str to improve the calculation of BVEL maps.
parent 227e6f78
Pipeline #11456 failed with stages
in 7 minutes and 12 seconds
......@@ -3,7 +3,7 @@ rem
rem Intel Compilation
cd %CRYSFML%\Program_Examples\BondStr\Src
rem
ifort Bond_Str.f90 /c /O3 /nologo /I"%CRYSFML%"\ifort64\libc
ifort Bond_Str.f90 /c /O2 /nologo /I"%CRYSFML%"\ifort64\libc
ifort /exe:Bond_Str *.obj "%CRYSFML%"\ifort64\libc\crysfml.lib
rem
rem Compress executable
......
......@@ -1038,7 +1038,11 @@ Program Bond_Str
end if
! Volume discrepancy
Vdis=100.0*((vi - vp)/vi)
if(abs(vi) > 1.0e-5) then
Vdis=100.0*((vi - vp)/vi)
else
Vdis=0.0
end if
write(unit=lun, fmt='(a,3f10.4)') ' Centroid coordinates: ',cent_fr
write(unit=lun, fmt='(a,3f10.4)') ' Baricenter coordinates: ',bari_fr
......
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