Set of quantum chemistry programs and libraries. (under GNU GENERAL PUBLIC LICENSE v2)

For more information, you can visit the wiki of the project, or below for the installation instructions.

• Fortran compiler (ifort and gfortran are tested)
• Python >= 2.6
• GNU make
• Bash
• Blast/Lapack
• unzip
• g++ (For ninja)

$ ./configure <config_file> (--production | --development)

For example you can type ./configure config/gfortran.cfg --production

This command has two purposes :

• Download and install all the requirements. Installing OCaml and the Core library may take some time (up to 20min on an old machine).
• Create the file which contains all the dependencies for the binaries.
  It's not a Makefile, but a Ninja file (so don't type make is hopeless, type ninja instead)

####Compilation Flags (<config_file>)

<config_file> is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in $QP_ROOT/config : ifort.cfg and gfortran.cfg. You can copy these files to create a new file adapted to your architecture.

• If you only want the binaries (for production workflow) use the flag --production. It compiles faster.
• Else if you are a developer and you want to be able to compile specific modules use: --development. It will create the build.ninja in each module.

source quantum_package.rc

This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.

Usage:
       qp_module.py create -n <name> [<children_modules>...]
       qp_module.py download -n <name> [<path_folder>...]
       qp_module.py install <name>...
       qp_module.py list (--installed | --available-local)
       qp_module.py uninstall <name>

For exemple you can type : qp_module.py install Full_CI

Just type ninja if you are in $QP_ROOT (or ninja -f $QP_ROOT/build.ninja elsewhere). The compilation will take approximately 3 min.

If you have set the --developement flag you can go in any module directory and run ninja to build only this particular module. You can type ninja all in a module to compile all the submodules.

make -C ocaml

cd tests ; bats bats/qp.bats 

##Format specification :

Required:
    [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
    doc:<str>           The plain text documentation
    type:<str>          A type supported by the OCaml.
                            type `ei_handler.py get_supported_type` for a list
    interface:<str>     The interface is a list of strings sepeared by ","  which can contain :
                          - ezfio : to build the EZFIO API
                          - provider : to build the corresponding providers 
                          - ocaml : to build the corresponding bindings in OCaml
Optional:
    default: <str>      The default value,
                            needed if 'ocaml' is in interface list.
                           ! No list is allowed for now !
    size: <str>         The size information.
                            (by default is one)
                            Example : 1; =sum(ao_num); (ao_num,3)
                            WARNING : The module and the value are separed by a "." not a "_".
                            For example (determinants.n_det)
    ezfio_name: <str>   The name in the EZFIO API
                             (by default is <provider_name>)
    ezfio_dir: <str>    Will be the directory of EZFIO.
                              (by default is <module_lower>)

##Example of EZFIO.cfg:

[thresh_SCF]
doc: Threshold on the convergence of the Hartree Fock energy
type: Threshold
default: 1.e-10
interface: provider,ezfio,ocaml
size: 1

[energy]
type: Strictly_negative_float
doc: Calculated HF energy
interface: ezfio

#FAQ

You have two or more ezfio configuration files for the same variable. Check files in $QP_ROOT/install/EZFIO/config/

- rm $QP_ROOT/install/EZFIO/config/*
- ninja 

Segmentation fault (core dumped)
Program exited with code 139.

It's caused when we call the DGEM routine of LAPACK.

Set ulimit -s unlimited, before runing qp_run. It seem to fix the problem.