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.

The documentation is accessible here

Demo

Installation

See [INSTALL.rst].

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

My hartree-Fock segfault !

A old version of Lapack have a bug. Just relax your convergence criterium

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/ and the all the EZFIO.cfg.

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 seems to fix the problem.

Error: f77zmq not symbol found

In the Makefile of the f77zmq, you should NOT use ar but libtool -static