Dirac

module avail dirac/

DIRAC is a quantum chemistry software for computing molecular properties using relativistic quantum chemical methods.

Usage

License

To use DIRAC, you have to read and accept DIRAC’s license agreement.

Please note that academic license of DIRAC permits only non-commercial usage of the software.

Compilation details

DIRAC21.0 dirac/dirac-21.0-intel-19.0.4-ycozknk

• compiled with Intel CDK 17

• compiuled with some compile-time parameters tweaked:

  src/prp/dcbexp.h: Variable MAXEXP changed from 350 to 800
  src/include/aovec.h: Variable MXCONT changed from 30 to 3000
  src/include/mxcent.h: Variable MXCENT changed from 300 to 10000
  src/x2c/x2c_cfg.F90: Variable x2c_mxcent changed from 300 to 10000
  src/prp/dcbxpp.h: Variable MAXLPP changed from 40 to 400

After setting these values in the source files, the program was compiled using these parameters:

./setup --mpi --extra-cxx-flags=-mcmodel=medium --extra-cc-flags=-mcmodel=medium --extra-fc-flags=-mcmodel=medium --prefix=/software/dirac/16-newest

cd build && make depend && make -j && make install

DIRAC 17

• compiled with OpenMPI 2.1.1, using the Intel Parallel Studio 2017’s C/C++/Fortran compiler.
• compiled with parallel Intel MKL library, 64-bit integers and tweaked compile-time parameters