PHATPSY - Projected Hamiltonian Approach to Polyatomic Systems
- To get a copy:
git clone https://github.com/JackS9/phatpsy.git
- To compile (without Makefile):
gfortran -c src/*.f
- To build (without Makefile):
gfortran src/*.o -o bin/phatpsy
- To test (without Makefile):
./bin/phatpsy <examples/n2.stdin >data/n2.stdout
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To use Makefile and access MKL Libraries
- module load mkl # once only after logging in
- cd src
- make clean # optional
- make
- make test