stop allocating memory on the stack in the fortran code

[edeprince3]

The orbital optimization code is allocating some huge stuff on the stack, making it necessary for users to set "ulimit -s unlimited" .

[jtande]

adding "-heaps-array" intel compiler flag stops fortran code from allocating conditional arrays on stack. This is an issue with versions 8+ intel compiler. More information on this is found here https://software.intel.com/en-us/articles/intel-fortran-compiler-increased-stack-usage-of-80-or-higher-compilers-causes-segmentation-fault

[edeprince3]

Have you tried this with your 9-acene/cc-pvdz example? Does that then run correctly without using ulimit -s unlimited?

[jtande]

I tried ulimit -s unlimit on hpc with 9@ cc-pvtz. it ran and crashed. so I recompiled with the compiler option and everything ran well. The 10@cc-pvtz is also at near convergence