quantum_package/README.md

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.

Demo

Installation

Requirements

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

Standard installation

1) Configure

$ ./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.

What utilization of the code will you do?

• 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.

2) Load environment variables

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.

Optional) Add some modules

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

3) Compiling the Fortran

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.

4) Compiling the OCaml

make -C ocaml

5) Testing if all is ok

cd tests ; bats bats/qp.bats 

Note on EZFIO.cfg

##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

Opam error: cryptokit

You need to install gmp-dev.

Error: ezfio_* is already defined.

Why ?

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

Fix

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

Error: Seg Fault (139)

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

Why ?

It’s caused when we call the DGEMM routine of LAPACK.

Fix

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