Sept 30, 2017 R2 Public Release
New public release with:
- OpenMP threaded RI-MP2 energy (#31)
- To build the OpenMP threaded RI-MP2 energy code set
GMS_OPENMP
flag totrue
in install.info and Makefile after running config. Also set theRIMP2_OPENMP
flag totrue
ininstall.info
after runningconfig
. - Sample test inputs can be found in the $GMS_DIR/tests/openmp/parallel folder.
- To build the OpenMP threaded RI-MP2 energy code set
- OpenMP threaded EFP Charge-Transfer (#2)
- To build the OpenMP threaded EFP Charge-Transfer code set
EFP_OPENMP
totrue
in install.info after running config.
- To build the OpenMP threaded EFP Charge-Transfer code set
- OpenMP threaded MAKEFP (#35)
- To build the OpenMP threaded MAKEFP code set
MAKEFP_OPENMP
totrue
in install.info after running config.
- To build the OpenMP threaded MAKEFP code set
- QMC-EFMO interface between QMCPACK and GAMESS (#36)
Along with a few minor fixes:
- Address issue with SP shells for 2- and 3- center ERI in LIBCCHEM (#29)
- Address issue with multi-pole moment calculations when running in parallel (#25)
Platform updates:
- Added support for GNU compilers up to version 7.2 (Linux, OSX)