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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.

Non-commercial usage only

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