QCaml (Quantum Camel)

QCaml is a quantum chemistry software written in OCaml.

Requirements

• BLAS/LAPACK : Linear algebra
• LaCaml : LAPACK OCaml interface
• gmp : GNU Multiple Precision arithmetic library
• Zarith : Arbitrary-precision integers
• GetOpt : Parsing of command-line
• Alcotest : Lightweight testing framework
• odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml

opam install dune lacaml getopt alcotest zarith camlp-streams

To use the Intel MKL library:

export  LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthread -lm -ldl"
opam install --assume-depexts lacaml

How to build the project

Run make to compile the libraries and executables that are meant to be installed.

$ make

How to run tests

$ make test

How to use local libraries interactively

Use dune utop DIR where DIR if the folder contains the dune file for a library. For instance, our sub2 sample library can be used as follows:

$ dune utop sub2/lib
...
utop # Proj_sub2.A.do_something ();;
1525373137.245 seconds have elapsed since 1970-01-01T00:00:00.
- : unit = ()

Installation

The project can be installed with or without opam. Without opam, you can run the following which relies directly on dune:

$ make install

Similarly:

$ make uninstall

With opam, you can install the current development version of your project as a single opam package. It will override the currently installed package of the same name, if any:

$ opam pin add QCaml .

For more information on opam pin, please consult the opam documentation.

The advantage of the opam-based method is that other opam packages can depend on this one, and opam will recompile them automatically as necessary.

Profiling

The Landmarks memory profiler can be used.