CamCASP/Bugs/5

From CUC3
Revision as of 08:52, 19 April 2010 by import>Am592 (→‎RYSFUN: UNABLE TO FIND ROOTS OF RYS POLYNOMIAL.)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

CamCASP => Bugs

GAMINT bugs

There are a few bugs that arise because of the fixed array sizes in the integral module GAMINT.

RYSFUN: UNABLE TO FIND ROOTS OF RYS POLYNOMIAL.

 RYSFUN: UNABLE TO FIND ROOTS OF RYS POLYNOMIAL.
 NROOTS=  74 X=          2008.61465 XMAX=             0.00000

This bug arose a while ago. I believe it was caused by too large a basis. This has been fixed in CamCASP 5.3.xx.

It's properly fixed only in CamCASP 5.4. 5.3 still didn't pass parameters to gamint.F so users have come across this bug (you had to change the basis size parameters in parameters.f90 and gamint.F in 5.3). --alston 09:52, 19 April 2010 (BST)

Retrieved from "http://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/5&oldid=3665"