environment_variables

# Program paths
export QE_REF="/group2/jmlim/program/qe-dev/bin"          # Path with old (unmodified) QE
export QE_TEST="/group2/jmlim/dipole/q-e/bin"             # Path with new (modified) QE
export QE_TEST_SERIAL="/group2/jmlim/dipole/q-e_serial/bin"             # Path with new (modified) QE compiled without MPI. Set to "" to skip.
export WANN="/group2/jmlim/program/wannier90/wannier90.x"

# symWannier path
SYMWANNIER="/home/jmlim/dipole/irrbz/symWannier/src"
export PYTHONPATH=$SYMWANNIER

# Run commands for SCF, NSCF, Wannier90
export RUN_PARA_PREFIX="srun -n 16 --partition=fast"
export RUN_PARA_SUFFIX_NO_POOL="-nk 1"
export RUN_PARA_SUFFIX_POOL="-nk 4"
export RUN_SERIAL_PREFIX="srun -n 1 --partition=fast"
export RUN_SERIAL_SUFFIX=""

# Run commands for testing
export RUN_PREFIX="srun -n 16 --partition=fast"
export RUN_SUFFIX_NO_POOL="-nk 1"
export RUN_SUFFIX_POOL="-nk 4"

# If true, rerun SCF, NSCF, and pw2wannier calculation for reference data
export GENERATE_REFERENCE=true
#export GENERATE_REFERENCE=false