Merge pull request #1 from QuantumPackage/develop

First merge to set up read the docs. Still beta version.

.gitattributes

@@ -0,0 +1,5 @@
+*.irp.f linguist-language=IRPF90
+*.f linguist-language=Fortran
+*.ml linguist-language=Ocaml
+*.sh linguist-language=Bash
+*.py linguist-language=Python

.gitignore

@@ -0,0 +1,11 @@
+config/ifort.cfg
+quantum_package_static.tar.gz
+build.ninja
+.ninja_log
+.ninja_deps
+bin/
+lib/
+config/qp_create_ninja.pickle
+src/*/.gitignore
+ezfio_interface.irp.f
+share

.travis.yml

@@ -0,0 +1,39 @@
+#sudo: true
+#before_script:
+#  - sudo apt-get update -q
+#  - sudo apt-get remove curl
+#  - sudo apt-get remove zlib1g-dev
+#  - sudo apt-get install autoconf
+#  - sudo rm /usr/local/bin/bats
+
+os: linux
+
+dist: trusty
+
+sudo: false
+
+compiler: gfortran
+
+addons:
+  apt:
+    packages:
+    - gfortran
+    - gcc
+    - liblapack-dev
+    - libblas-dev
+
+env:
+  - OPAMROOT=$HOME/.opam
+
+cache:
+  directories:
+  - $HOME/.opam/
+
+language: python
+python:
+    - "2.7"
+
+script: 
+  - ./configure --install all --config ./config/travis.cfg 
+  - source ./quantum_package.rc ; ninja -j 1 -v 
+  - source ./quantum_package.rc ; qp_test -a 

CITATION.cff

@@ -0,0 +1,32 @@
+# YAML 1.2
+# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
+cff-version: 1.0.3
+message: If you use this software, please cite it using these metadata.
+title: Quantum Package
+doi: 10.5281/zenodo.825872
+authors:
+- given-names: Anthony
+  family-names: Scemama
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
+- given-names: Yann
+  family-names: Garniron
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
+- given-names: Michel
+  family-names: Caffarel
+  affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
+- given-names: Thomas
+  family-names: Applencourt
+  affiliation: Argonne National Lab
+- given-names: Kevin 
+  family-names: Gasperich
+  affiliation: Argonne National Lab
+- given-names: Anouar
+  family-names: Benali
+  affiliation: Argonne National Lab
+- given-names: Emmanuel
+  family-names: Giner
+  affiliation: Laboratoire de Chimie Theorique / CNRS
+version: '2.0'
+date-released: 2019-02-11
+repository-code: https://github.com/QuantumPackage/qp2
+license: AGPL-3.0-or-later

GITHUB.md

@@ -0,0 +1,32 @@
+GitHub Branches
+===============
+
+master
+  The current up-to-date working branch, that users download It should
+  only contain the latest release and bug fixes.
+
+documentation
+  It is a fork of the *master* branch, but with the `/docs` directory
+  containing the sources built properly for the ReadTheDocs website
+  documentation.
+
+develop
+  It is a fork of the *master* branch with new developments that will be
+  merged in the *master* branch for the next release.
+
+gh-pages
+  This is an independent branch, containing only the web site of QP2.
+
+
+# How to make a bug fix
+
+[git-flow](https://nvie.com/posts/a-successful-git-branching-model)
+should be used:
+
+[![git-flow]](https://nvie.com/img/git-model@2x.png)
+
+For each bug fix, create a new branch. Then, when the bug is fixed and
+the test are all OK, merge (squash) the bug fix commits in both the
+*master* and the *develop* branches.
+
+

INSTALL.rst

@@ -0,0 +1,289 @@
+============
+Installation
+============
+
+The |qp| can be downloaded on GitHub as an `archive
+<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
+repository <https://github.com/LCPQ/quantum_package>`_.
+
+.. code:: bash
+
+  git clone https://github.com/LCPQ/quantum_package
+
+
+Before anything, go into your :file:`quantum_package` directory and run
+
+.. code:: bash
+
+   ./configure
+
+
+This script will create the :file:`quantum_package.rc` bash script, which
+sets all the environment variables required for the normal operation of the
+*Quantum Package*.
+
+Running this script will also tell you which external dependencies are missing
+and need to be installed.
+
+When all dependencies have been installed, ( the :command:`configure` will tell you) 
+source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|. 
+
+
+Requirements
+============
+
+- Linux OS
+- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
+- `GNU make`_
+- `Autoconf`_
+- `Python`_ > 2.6
+- |IRPF90| : Fortran code generator
+- |EZFIO| : Easy Fortran Input/Output library generator
+- |BLAS| and |LAPACK|
+- `Zlib`_
+- `GNU Patch`_
+- |ZeroMQ| : networking library
+- |OCaml| compiler with |OPAM| package manager 
+- |Ninja| : a parallel build system
+
+
+When all the dependencies have been installed, go into the :file:`config`
+directory, and copy the configuration file that corresponds to your
+architecture. Modify it if needed, and run :command:`configure` with
+:option:`configure -c`.
+
+.. code:: bash
+
+   cp ./config/gfortran.example config/gfortran.cfg
+   ./configure -c config/gfortran.cfg
+
+
+.. note::
+
+   The ``popcnt`` instruction accelerates *a lot* the programs, so the
+   SSE4.2, AVX or AVX2 instruction sets should be enabled in the
+   configuration file if possible.
+
+
+Help for installing external dependencies
+=========================================
+
+Using the :command:`configure` executable
+-----------------------------------------
+
+The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|. 
+The command is to be used as follows: 
+
+.. code:: bash
+
+   ./configure --install <package>
+
+The following packages are supported by the :command:`configure` installer: 
+
+* ninja 
+* irpf90 
+* zeromq 
+* f77zmq
+* ocaml  ( :math:`\approx` 10 minutes)
+* ezfio 
+* docopt 
+* resultsFile 
+* bats
+
+Example: 
+
+.. code:: bash
+
+   ./configure -i ezfio
+
+.. note::
+
+   When installing the ocaml package, you will be asked the location of where it should be installed.
+   A safe option is to enter the path proposed by the |QP|:
+
+   QP>> Please install it here: /your_quantum_package_directory/bin
+
+   So just enter the proposition of the |QP| and press enter.
+
+
+If the :command:`configure` executable fails to install a specific dependency
+-----------------------------------------------------------------------------
+
+If the :command:`configure` executable does not succeed to install a specific dependency, 
+there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|
+
+
+Before doing anything below, try to install the packages with your package manager
+(:command:`apt`, :command:`yum`, etc)
+
+
+Ninja
+-----
+
+*Ninja* is a build system (like GNU make), with a focus on speed.
+
+* Download the latest binary version of Ninja
+  here : `<https://github.com/ninja-build/ninja/releases/latest>`_
+
+* Unzip the ninja-linux.zip file, and move the ninja binary into
+  the :file:`${QP_ROOT}/bin` directory.
+
+
+
+IRPF90
+------
+
+*IRPF90* is a Fortran code generator for programming using the Implicit Reference
+to Parameters (IRP) method. 
+
+* Download the latest version of IRPF90
+  here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move
+  the downloaded archive in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive and go into the :file:`irpf90-*` directory to run
+  :command:`make`
+
+.. note::
+
+    The :envvar:`IRPF90_PATH` variable may need to be updated in the configuration
+    file :file:`${QP_ROOT}/etc/irpf90.rc`.
+
+
+
+ZeroMQ and its Fortran binding
+------------------------------
+
+*ZeroMQ* is a high-performance asynchronous messaging library.
+
+* Download the latest stable version of ZeroMQ
+  here : `<https://github.com/zeromq/libzmq/releases/latest>`_ and move the
+  downloaded archive in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, go into the :file:`zeromq-*` directory and run
+  the following commands
+
+.. code:: bash
+
+   ./configure --prefix="${QP_ROOT}" --without-libsodium
+   make
+   make install
+
+
+* Download the Fortran binding
+  here : `<https://github.com/zeromq/f77_zmq/releases/latest>`_ and move
+  the downloaded archive in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, go into the :file:`f77_zmq-*` directory and run
+  the following commands
+
+.. code:: bash
+
+   export ZMQ_H=${QP_ROOT}/include/zmq.h
+   make
+   cp libf77zmq.a ${QP_ROOT}/lib
+   cp libf77zmq.so ${QP_ROOT}/lib
+
+
+* Copy the :file:`f77_zmq_free.h` file in the ``ZMQ`` module as follows:
+
+.. code:: bash
+
+   cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
+
+
+Zlib
+----
+
+*Zlib* is the compression library used by *gzip*.
+
+* Download the latest version of Zlib here:
+  `<https://www.zlib.net/zlib-1.2.11.tar.gz>`_
+  and move it in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, go into the :file:`zlib-*` directory and run
+  the following commands
+
+
+.. code:: bash
+
+   ./configure --prefix=${QP_ROOT}
+   make
+   make install
+
+
+
+OCaml
+-----
+
+*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety.
+
+* Download the installer of the OPAM package manager here :
+  `<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
+  and move it in the :file:`${QP_ROOT}/external` directory
+
+* If you use OCaml only with the |qp|, you can install the OPAM directory 
+  containing the compiler and all the installed libraries in the
+  :file:`${QP_ROOT}/external` directory as
+
+  .. code:: bash
+       
+     export OPAMROOT=${QP_ROOT}/external/opam
+
+
+* Run the installer
+
+  .. code:: bash
+       
+     echo ${QP_ROOT}/bin
+     ${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
+
+  You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
+  directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
+  use it as an answer to where :command:`opam` should be installed.
+  
+
+* Install the OCaml compiler
+
+  .. code:: bash
+
+      opam init --disable-sandboxing --comp=4.07.0
+      eval `${QP_ROOT}/bin/opam env`
+
+* Install the required external OCaml libraries
+
+  .. code:: bash
+
+      opam install ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt
+
+
+EZFIO
+-----
+
+*EZFIO* is the Easy Fortran Input/Output library generator.
+
+* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
+  the downloaded archive in the :file:`${QP_ROOT}/external` directory
+
+* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
+
+
+Docopt
+------
+
+*Docopt* is a Python package defining a command-line interface description language.
+
+If you have *pip* for Python2, you can do 
+
+.. code:: bash
+
+   pip2 install --user docopt
+
+Otherwise,
+
+* Download the archive here : `<https://github.com/docopt/docopt/releases/tag/0.6.2>`_
+
+* Extract the archive
+
+* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
+
+

LICENSE

@@ -629,12 +629,12 @@ to attach them to the start of each source file to most effectively
 state the exclusion of warranty; and each file should have at least
 the "copyright" line and a pointer to where the full notice is found.
 
-    <one line to give the program's name and a brief idea of what it does.>
-    Copyright (C) <year>  <name of author>
+    Quantum Package
+    Copyright (C) 2019 Anthony Scemama, Emmanuel Giner
 
     This program is free software: you can redistribute it and/or modify
-    it under the terms of the GNU Affero General Public License as published
-    by the Free Software Foundation, either version 3 of the License, or
+    it under the terms of the GNU Affero General Public License as published by
+    the Free Software Foundation, either version 3 of the License, or
     (at your option) any later version.
 
     This program is distributed in the hope that it will be useful,

Makefile

@@ -0,0 +1,5 @@
+default: build.ninja
+	bash -c "source quantum_package.rc ; ninja"
+
+build.ninja:
+	@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo ''  ; ./configure --help' | more

README.md

@@ -0,0 +1,26 @@
+# Quantum Package
+
+A programming environment for wave function methods
+
+![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)     
+
+# Getting started
+
+* [Visit the web site](https://quantumpackage.github.io/qp2)
+* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
+* [Read the documentation](https://quantum-package-scemamamaster.readthedocs.io/) **TODO**
+
+# Build status
+
+* Master: [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
+* Development branch : [![Build Status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
+
+
+# Credits
+
+* [CNRS](http://www.cnrs.fr)
+* [Laboratoire de Chimie et Physique Quantiques](http://lcpq.ups-tlse.fr)
+* [Laboratoire de Chimie Théorique](http://www.lct.jussieu.fr)
+* [Argonne  Leadership Computing  Facility](http://alcf.anl.gov)
+* [CALMIP](https://www.calmip.univ-toulouse.fr)
+

REPLACE

@@ -0,0 +1,185 @@
+# This file contains all the renamings that occured between qp1 and qp2.
+
+qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
+qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
+qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
+qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals"
+qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals"
+qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals"
+qp_name ao_mono_elec_integral --rename="ao_one_e_integrals"
+qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals"
+qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals"
+qp_name io_mo_integrals --rename="io_mo_two_e_integrals"
+qp_name io_ao_integrals --rename="io_ao_two_e_integrals"
+qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
+qp_name read_mo_integrals --rename="read_mo_two_e_integrals"
+qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
+qp_name write_ao_integrals --rename="write_ao_two_e_integrals"
+qp_name ao_two_e_integrals --rename="ao_two_e_ints"
+qp_name mo_two_e_integrals --rename="mo_two_e_ints"
+qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints"
+qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints"
+qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
+qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
+qp_name mo_tot_num -r mo_num
+qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
+qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
+qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
+qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
+qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals 
+qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
+qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
+qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
+qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
+qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
+qp_name disk_access_ao_integrals_erf io_ao_integrals_erf
+qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
+qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
+qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
+qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
+qp_name ao_integrals_n_e
+qp_name ao_nucl_elec_interals -r ao_integrals_n_e 
+qp_name ao_nucl_elec_integrals -r ao_integrals_n_e 
+qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom 
+qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
+qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
+qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
+qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
+qp_name disk_access_ao_integrals_erf
+qp_name mo_bielec_integral_jj
+qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
+qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
+qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
+qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
+qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
+qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
+qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
+qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
+qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
+qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
+qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
+qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
+qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
+qp_name mo_mono_elec_integrals -r mo_one_e_integrals
+qp_name mo_nucl_elec_integrals -r mo_integrals_n_e 
+qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
+qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
+qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
+qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e
+qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
+qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
+qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
+qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
+qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
+qp_name i_H_j_monoelec -r i_H_j_one_e 
+qp_name get_mo_bielec_integral -r get_two_e_integral
+qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
+qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
+qp_name bielec
+qp_name bielec -r two-electron
+qp_name ao_bielec_integral -r ao_two_e_integral
+qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
+qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
+qp_name bielec_tmp_1 -r two_e_tmp_1
+qp_name bielec_tmp_2 -r two_e_tmp_2
+qp_name bielec_tmp_3 -r two_e_tmp_3
+qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
+qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
+qp_name bielec_tmp_0 -r two_e_tmp_0
+qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
+qp_name bielectronic -r two-electron
+qp_name bielec_integrals_index -r two_e_integrals_index
+qp_name mo_bielec_integral -r mo_two_e_integral
+qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
+qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
+qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
+qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
+qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
+qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
+qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
+qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
+qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
+qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
+qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
+qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
+qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
+qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
+qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
+qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
+qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
+qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
+qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
+qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
+qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
+qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
+qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
+qp_name i_H_j_bielec -r i_H_j_two_e
+qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
+qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
+qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
+qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
+qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
+qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
+qp_name ac_operator_bielec -r ac_operator_two_e
+qp_name aa_operator_bielec -r aa_operator_two_e
+qp_name a_operator_bielec -r a_operator_two_e
+qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
+qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
+qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
+qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
+qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
+qp_name psi_energy_bielec -r psi_energy_two_e
+qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
+qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
+qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
+qp_name get_ao_bielec_integral -r get_ao_two_e_integral
+qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
+qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
+qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
+qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
+qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
+qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
+qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
+qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
+qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
+qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
+qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
+qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
+qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
+qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
+qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
+qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
+qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
+qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
+qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
+qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
+qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
+qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
+qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
+qp_name one_body_dm_mo -r one_e_dm_mo
+qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
+qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
+qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
+qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
+qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
+qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
+qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
+qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
+qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
+qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
+qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
+qp_name one_body_spin_density_ao -r one_e_spin_density_ao
+qp_name one_body_spin_density_mo -r one_e_spin_density_mo
+qp_name one_electron_energy -r one_e_energy
+qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
+qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
+qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
+qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
+qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
+qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
+qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
+qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
+qp_name save_one_body_dm -r save_one_e_dm
+qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
+qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
+qp_name two_electron_energy -r two_e_energy

TODO

@@ -0,0 +1,60 @@
+# qpsh
+ 
+* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
+
+# Web/doc
+
+* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
+
+* Creer une page avec la liste de tous les exectuables 
+
+
+# Exterieur
+
+* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
+* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
+* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
+* Format Fchk (gaussian)
+
+# Tests:
+
+* Extrapolation
+* DFT
+
+
+# User doc:
+
+  * Videos: 
+    +) RHF
+  * Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
+  * Mettre le mp2 comme exercice
+
+  * Interfaces : molden/fcidump
+  * Natural orbitals
+  * Parameters for Hartree-Fock
+  * Parameters for Davidson
+  * Running in parallel
+
+# Programmers doc:
+
+  * Example  : Simple Hartree-Fock program from scratch
+  * Examples : subroutine example_module
+
+# Config file for Cray
+
+# EZFIO sans fork
+
+Refaire les benchmarks
+
+# Documentation de qpsh
+
+# Documentation de /etc
+# Extrapolation qui prend aussi en compe la variance? a tester
+Parler dans le papier de rPT2
+
+# Toto
+Re-design de qp command
+
+Doc: plugins et qp_plugins
+
+Ajouter les symetries dans devel

bin/qp_convert_output_to_ezfio

@@ -0,0 +1,368 @@
+#!/usr/bin/env python2
+"""
+convert output of GAMESS/GAU$$IAN to ezfio
+
+Usage:
+    qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE
+
+Options:
+    -o --output=EZFIO_DIR    Produced directory
+                             by default is FILE.ezfio
+
+"""
+
+import sys
+import os
+from functools import reduce
+from ezfio import ezfio
+from docopt import docopt
+
+
+try:
+    QP_ROOT = os.environ["QP_ROOT"]
+    QP_EZFIO = os.environ["QP_EZFIO"]
+except KeyError:
+    print "Error: QP_ROOT environment variable not found."
+    sys.exit(1)
+else:
+    sys.path = [QP_EZFIO + "/Python",
+                QP_ROOT + "/install/resultsFile",
+                QP_ROOT + "/install",
+                QP_ROOT + "/scripts"] + sys.path
+
+try:
+    from resultsFile import *
+except:
+    print "Error: resultsFile Python library not installed"
+    sys.exit(1)
+
+
+
+
+def write_ezfio(res, filename):
+
+    res.clean_uncontractions()
+    ezfio.set_file(filename)
+
+    #  _
+    # |_ |  _   _ _|_ ._ _  ._   _
+    # |_ | (/_ (_  |_ | (_) | | _>
+    #
+    print "Electrons\t...\t",
+    ezfio.set_electrons_elec_alpha_num(res.num_alpha)
+    ezfio.set_electrons_elec_beta_num(res.num_beta)
+    print "OK"
+
+    #
+    # |\ |      _ |  _  o
+    # | \| |_| (_ | (/_ |
+    #
+
+    print "Nuclei\t\t...\t",
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    charge = []
+    coord_x = []
+    coord_y = []
+    coord_z = []
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    for a in res.geometry:
+        charge.append(a.charge)
+        if res.units == 'BOHR':
+            coord_x.append(a.coord[0])
+            coord_y.append(a.coord[1])
+            coord_z.append(a.coord[2])
+        else:
+            coord_x.append(a.coord[0] / a0)
+            coord_y.append(a.coord[1] / a0)
+            coord_z.append(a.coord[2] / a0)
+
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_nuclei_nucl_num(len(res.geometry))
+    ezfio.set_nuclei_nucl_charge(charge)
+
+    # Transformt H1 into H
+    import re
+    p = re.compile(ur'(\d*)$')
+    label = [p.sub("", x.name).capitalize() for x in res.geometry]
+    ezfio.set_nuclei_nucl_label(label)
+
+    ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
+    print "OK"
+
+    #                 _
+    #   /\   _   _   |_)  _.  _ o  _
+    #  /--\ (_) _>   |_) (_| _> | _>
+    #
+
+    print "AOS\t\t...\t",
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    import string
+    at = []
+    num_prim = []
+    power_x = []
+    power_y = []
+    power_z = []
+    coefficient = []
+    exponent = []
+
+    res.convert_to_cartesian()
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    for b in res.basis:
+        c = b.center
+        for i, atom in enumerate(res.geometry):
+            if atom.coord == c:
+                at.append(i + 1)
+        num_prim.append(len(b.prim))
+        s = b.sym
+        power_x.append(string.count(s, "x"))
+        power_y.append(string.count(s, "y"))
+        power_z.append(string.count(s, "z"))
+        coefficient.append(b.coef)
+        exponent.append([p.expo for p in b.prim])
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_ao_basis_ao_num(len(res.basis))
+    ezfio.set_ao_basis_ao_nucl(at)
+    ezfio.set_ao_basis_ao_prim_num(num_prim)
+    ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
+
+    for i in range(len(res.basis)):
+        coefficient[
+            i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
+        exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
+
+    coefficient = reduce(lambda x, y: x + y, coefficient, [])
+    exponent = reduce(lambda x, y: x + y, exponent, [])
+
+    coef = []
+    expo = []
+    for i in range(prim_num_max):
+        for j in range(i, len(coefficient), prim_num_max):
+            coef.append(coefficient[j])
+            expo.append(exponent[j])
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_ao_basis_ao_coef(coef)
+    ezfio.set_ao_basis_ao_expo(expo)
+    ezfio.set_ao_basis_ao_basis("Read by resultsFile")
+
+    print "OK"
+
+    #                _
+    # |\/|  _   _   |_)  _.  _ o  _
+    # |  | (_) _>   |_) (_| _> | _>
+    #
+
+    print "MOS\t\t...\t",
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    MoTag = res.determinants_mo_type
+    ezfio.set_mo_basis_mo_label('Orthonormalized')
+    MO_type = MoTag
+    allMOs = res.mo_sets[MO_type]
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    try:
+        closed = [(allMOs[i].eigenvalue, i) for i in res.closed_mos]
+        active = [(allMOs[i].eigenvalue, i) for i in res.active_mos]
+        virtual = [(allMOs[i].eigenvalue, i) for i in res.virtual_mos]
+    except:
+        closed = []
+        virtual = []
+        active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
+
+    closed = map(lambda x: x[1], closed)
+    active = map(lambda x: x[1], active)
+    virtual = map(lambda x: x[1], virtual)
+    MOindices = closed + active + virtual
+
+    MOs = []
+    for i in MOindices:
+        MOs.append(allMOs[i])
+
+    mo_num = len(MOs)
+    while len(MOindices) < mo_num:
+        MOindices.append(len(MOindices))
+
+    MOmap = list(MOindices)
+    for i in range(len(MOindices)):
+        MOmap[i] = MOindices.index(i)
+
+    energies = []
+    for i in xrange(mo_num):
+        energies.append(MOs[i].eigenvalue)
+
+    if res.occ_num is not None:
+        OccNum = []
+        for i in MOindices:
+            OccNum.append(res.occ_num[MO_type][i])
+
+        while len(OccNum) < mo_num:
+            OccNum.append(0.)
+
+    MoMatrix = []
+    sym0 = [i.sym for i in res.mo_sets[MO_type]]
+    sym = [i.sym for i in res.mo_sets[MO_type]]
+    for i in xrange(len(sym)):
+        sym[MOmap[i]] = sym0[i]
+
+    MoMatrix = []
+    for i in xrange(len(MOs)):
+        m = MOs[i]
+        for coef in m.vector:
+            MoMatrix.append(coef)
+
+    while len(MoMatrix) < len(MOs[0].vector)**2:
+        MoMatrix.append(0.)
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_mo_basis_mo_num(mo_num)
+    ezfio.set_mo_basis_mo_occ(OccNum)
+    ezfio.set_mo_basis_mo_coef(MoMatrix)
+    print "OK"
+
+
+    print "Pseudos\t\t...\t",
+    try:
+        lmax = 0
+        nucl_charge_remove = []
+        klocmax = 0
+        kmax = 0
+        nucl_num = len(res.geometry)
+        for ecp in res.pseudo:
+            lmax_local = ecp['lmax']
+            lmax = max(lmax_local, lmax)
+            nucl_charge_remove.append(ecp['zcore'])
+            klocmax = max(klocmax, len(ecp[str(lmax_local)]))
+            for l in range(lmax_local):
+                kmax = max(kmax, len(ecp[str(l)]))
+        lmax = lmax-1
+        ezfio.set_pseudo_pseudo_lmax(lmax)
+        ezfio.set_pseudo_nucl_charge_remove(nucl_charge_remove)
+        ezfio.set_pseudo_pseudo_klocmax(klocmax)
+        ezfio.set_pseudo_pseudo_kmax(kmax)
+        pseudo_n_k = [[0  for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
+        pseudo_n_kl = [[[0  for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
+        for ecp in res.pseudo:
+            lmax_local = ecp['lmax']
+            klocmax = len(ecp[str(lmax_local)])
+            atom = ecp['atom']-1
+            for kloc in range(klocmax):
+                try:
+                    v, n, dz = ecp[str(lmax_local)][kloc]
+                    pseudo_n_k[kloc][atom] = n-2
+                    pseudo_v_k[kloc][atom] = v
+                    pseudo_dz_k[kloc][atom] = dz
+                except:
+                    pass
+            for l in range(lmax_local):
+                for k in range(kmax):
+                    try:
+                        v, n, dz = ecp[str(l)][k]
+                        pseudo_n_kl[l][k][atom] = n-2
+                        pseudo_v_kl[l][k][atom] = v
+                        pseudo_dz_kl[l][k][atom] = dz
+                    except:
+                        pass
+        ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
+        ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
+        ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
+        ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
+        ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
+        ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
+
+        n_alpha = res.num_alpha
+        n_beta = res.num_beta
+        for i in range(nucl_num):
+            charge[i] -= nucl_charge_remove[i]
+            n_alpha -= nucl_charge_remove[i]/2
+            n_beta -= nucl_charge_remove[i]/2
+        ezfio.set_nuclei_nucl_charge(charge)
+        ezfio.set_electrons_elec_alpha_num(n_alpha)
+        ezfio.set_electrons_elec_beta_num(n_beta)
+
+    except:
+        ezfio.set_pseudo_do_pseudo(False)
+    else:
+        ezfio.set_pseudo_do_pseudo(True)
+
+    print "OK"
+
+
+
+
+def get_full_path(file_path):
+    file_path = os.path.expanduser(file_path)
+    file_path = os.path.expandvars(file_path)
+    file_path = os.path.abspath(file_path)
+    return file_path
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+
+    FILE = get_full_path(ARGUMENTS['FILE'])
+
+    if ARGUMENTS["--output"]:
+        EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
+    else:
+        EZFIO_FILE = "{0}.ezfio".format(FILE)
+
+    try:
+        RES_FILE = getFile(FILE)
+    except:
+        raise
+    else:
+        print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
+
+    write_ezfio(RES_FILE, EZFIO_FILE)
+    sys.stdout.flush()
+    if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
+        print """Warning: You need to run
+
+         qp run save_ortho_mos
+
+to be sure your MOs will be orthogonal, which is not the case when
+the MOs are read from output files (not enough precision in output)."""
+

bin/qp_e_conv_fci

@@ -0,0 +1,47 @@
+#!/bin/bash
+file=$1
+
+if [[ -z ${QP_ROOT} ]] ; then
+  >&2 echo "please source quantum_package.rc"
+  exit 1
+fi
+source ${QP_ROOT}/quantum_package.rc
+
+qp_run print_e_conv $1
+nstates=`cat ${1}/determinants/n_states`
+echo $nstates
+
+
+for i in $(seq 1 $nstates) ; do
+  out=${1}.${i}.conv
+cat << EOF > ${out}.plt
+set term pdf
+set output "$out.pdf"
+set log x
+set xlabel "Number of determinants"
+set ylabel "Total Energy (a.u.)"
+
+plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i"
+
+EOF
+
+gnuplot ${out}.plt
+#rm ${out}.plt
+
+done
+
+for i in $(seq 2 $nstates) ; do
+  out=${1}.${i}.delta_e.conv
+cat << EOF > ${out}.plt
+set term pdf
+set output "$out.pdf"
+set log x
+set xlabel "Number of determinants"
+set ylabel "Energy difference (a.u.)"
+
+plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
+
+EOF
+  gnuplot ${out}.plt
+# rm ${out}.plt
+done

bin/qp_export_as_tgz

@@ -0,0 +1,229 @@
+#!/bin/bash
+#
+# Creates a self-contained binary distribution in the form of a tar.gz file
+#
+# Mon Nov 26 22:57:50 CET 2018
+#
+
+function help() {
+  cat << EOF
+In some HPC facilities, the access to the internet is limited for security
+reasons.  In such an environment, the installation of QP is sometimes very
+painful because the OCaml compiler and the libraries can't be installed by a
+non-root user.
+
+This command creates a self-contained binary distribution in the form of a
+tar.gz file that can be copied on another machine.
+
+
+Usage:
+
+    $(basename $0) [-h|--help]
+
+Options:
+
+    -h    --help    Prints the help message
+
+Note:
+
+    There can be conflicts due to the version of Glibc. The machine on which |QP| is
+    compiled should be the oldest one.
+
+EOF
+  exit 0
+}
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+
+while true ; do
+    case "$1" in
+        "")
+            break;;
+        -h|-help|--help)
+            help;;
+        *)
+            echo $(basename $0)": unknown option $1, try --help"
+            exit 2;;
+    esac
+    shift
+done
+
+set -x
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+  echo "The QP_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QP_ROOT}
+if [[ -f quantum_package.rc \
+   && -f README.md \
+   && -d src  \
+   && -d etc  \
+   && -d man  \
+   && -d bin  \
+   && -d ocaml \
+   && -d external \
+   && -d scripts ]] ; then
+  : # OK, this is a quantum_package directory
+else
+  error "This doesn't look like a quantum_package directory"
+  exit 1
+fi
+
+
+# Build all sources
+ninja
+if [[ $? -ne 0 ]] ; then
+  error "Error building ${dir}"
+fi
+
+
+# Copy the files in the static directory
+QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static
+
+function find_libs () {
+  for i in "$@" ; do
+      ldd $i
+  done \
+  | sort \
+  | grep '/' \
+  | cut --delimiter=' ' --fields=3 \
+  | uniq
+}
+
+function find_exec () {
+  find ${QP_ROOT}/$1 -perm /u+x -type f
+}
+
+
+
+echo "Creating root of static directory"
+#     ---------------------------------
+
+rm --recursive --force -- "${QPACKAGE_STATIC}"
+mkdir --parents -- ${QPACKAGE_STATIC}/{bin,etc,man,lib,extra_lib,external}
+if [[ $? -ne 0 ]] ; then
+  error "Error creating ${QPACKAGE_STATIC}/{bin,lib,etc,man,extra_lib,external}"
+  exit 1
+fi
+
+
+
+echo "Copying binary files"
+#     --------------------
+
+FORTRAN_EXEC=$(find_exec src)
+if [[ -z $FORTRAN_EXEC ]] ; then
+  error 'No Fortran binaries found.'
+  exit 1
+fi
+
+OCAML_EXEC=$(find_exec ocaml | grep .native )
+if [[ -z $OCAML_EXEC ]] ; then
+  error 'No ocaml binaries found.'
+  exit 1
+fi
+
+cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin
+if [[ $? -ne 0 ]] ; then
+  error "Error in cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin"
+  exit 1
+fi
+
+(
+cd ${QPACKAGE_STATIC}/bin
+  for i in *.native ; do
+    mv "$i" $(basename "$i" .native)
+  done
+)
+
+cp ${QP_ROOT}/bin/qp_* ${QPACKAGE_STATIC}/bin
+cp ${QP_ROOT}/bin/qpsh ${QPACKAGE_STATIC}/bin
+
+cp --recursive -- ${QP_ROOT}/data ${QPACKAGE_STATIC}/data
+for i in ${FORTRAN_EXEC} ; do
+  i=$(basename $i)
+  echo $i \$QP_ROOT/bin/$i
+done > ${QPACKAGE_STATIC}/data/executables
+
+mkdir --parents -- ${QPACKAGE_STATIC}/src/bitmask
+cp ${QP_ROOT}/src/Bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/bitmask
+
+
+echo "Copying dynamic libraries"
+#     --------------------------
+
+MKL_LIBS=$(find_libs ${FORTRAN_EXEC} \
+           | grep libmkl \
+           | head -1)
+if [[ -n ${MKL_LIBS} ]]
+then
+  MKL_LIBS=$(dirname ${MKL_LIBS})
+  MKL_LIBS=$(ls ${MKL_LIBS}/libmkl_{def,avx,avx2}.so)
+fi
+
+ALL_LIBS=$(find_libs ${OCAML_EXEC} ${FORTRAN_EXEC})
+for i in ${ALL_LIBS} ${MKL_LIBS} ; do
+  cp -- ${i} ${QPACKAGE_STATIC}/extra_lib
+done
+
+if [[ $? -ne 0 ]] ; then
+  echo 'cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/extra_lib'
+  exit 1
+fi
+
+cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} \
+   ${QPACKAGE_STATIC}/lib/
+
+#
+echo "Copying scripts directory"
+#     -------------------------
+
+cp --recursive -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/
+if [[ $? -ne 0 ]] ;
+then
+  error 'cp --recursive -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/'
+  exit 1
+fi
+#
+
+echo "Copying external libraries"
+#     --------------------------
+
+cp --recursive -- ${QP_ROOT}/external/Python ${QPACKAGE_STATIC}/external/
+mkdir ${QPACKAGE_STATIC}/external/ezfio
+cp --recursive -- ${QP_ROOT}/external/ezfio/Python ${QPACKAGE_STATIC}/external/ezfio/
+cp --recursive -- ${QP_ROOT}/external/ezfio/Bash   ${QPACKAGE_STATIC}/external/ezfio/
+cp --recursive -- ${QP_ROOT}/man/*   ${QPACKAGE_STATIC}/man/
+
+
+echo "Creating quantum_package.rc"
+#     ---------------------------
+
+cp ${QP_ROOT}/quantum_package.rc ${QPACKAGE_STATIC}/
+cp ${QP_ROOT}/etc/* ${QPACKAGE_STATIC}/etc/
+cat << EOF > ${QPACKAGE_STATIC}/etc/00.qp_root.rc
+export QP_ROOT="\$( cd \$(dirname \\\${BASH_SOURCE}) ; cd .. ; pwd -P )"
+EOF
+
+
+echo "Creating the archive"
+#     --------------------
+
+tar --create --gzip --file "${QPACKAGE_STATIC}".tar.gz quantum_package_static && \
+    rm --recursive --force -- "${QPACKAGE_STATIC}"
+if [[ $? -ne 0 ]] ; then
+  error 'tar --create --gzip --file "${QPACKAGE_STATIC}".tar.gz "${QPACKAGE_STATIC}" &&
+  rm --recursive --force -- "${QPACKAGE_STATIC}"'
+  exit 1
+fi
+
+echo "Done : ${QPACKAGE_STATIC}.tar.gz"
+

bin/qp_mpirun

@@ -0,0 +1,94 @@
+#!/bin/bash
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+set -e
+
+PROG=$1
+INPUT=$2
+
+case ${PROG} in 
+  -h|--help)
+        exec qp_run --help
+  ;;
+esac
+
+NODES=($(mpirun hostname))
+
+# Test that there is one MPI process per node
+NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l)
+NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l)
+if [[ $NPROC != $NUNIQ ]] ; then
+  error "
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+Error:
+
+There are more than one process per host.
+In your SLURM script file, use:
+
+   #SBATCH --nodes=$NPROC
+   #SBATCH --ntasks-per-node=1
+
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+  "
+  exit -1
+fi
+
+        
+
+# Check if quantum_package.rc is sourced
+
+if [[ -z ${QP_ROOT} ]] ; then
+        echo "Error: quantum_package.rc is not sourced"
+        exit -1
+fi
+source ${QP_ROOT}/quantum_package.rc
+
+
+# Get host names
+
+MASTER_NODE=${NODES[0]}
+SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',')
+if [[ $NPROC -gt 1 ]] ; then
+    echo "Master : $MASTER_NODE"
+    echo "Slaves : $SLAVE_NODES"
+fi
+
+# Check if the integrals can be read
+qp set_file $INPUT
+RW=$(qp get mo_two_e_ints io_mo_two_e_integrals)
+if [[ $RW != Read ]] ; then
+  echo "
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+Warning:
+
+Two-electron integrals were not saved to disk in a previous run.
+If the 4-index transformation takes time, you may consider
+killing this job and running
+
+    qp_run four_idx_transform $INPUT
+
+as a single-node job before re-submitting the current job.
+
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+"
+fi
+rm --force -- "${INPUT}"/work/qp_run_address
+set -x
+mpiexec.hydra -n 1 -hosts "$MASTER_NODE" qp_run $PROG $INPUT &
+
+if [[ $NPROC -gt 1 ]] ; then
+  while [[ ! -f $INPUT/work/qp_run_address ]] ; do
+    sleep 1
+  done
+  sleep 10
+  echo "Starting slaves"
+  mpiexec.hydra -n $((${SLURM_NTASKS}-1)) -hosts "$SLAVE_NODES" \
+     qp_run --slave="$PROG" $INPUT > $INPUT.slaves.out
+fi
+wait
+
+

bin/qp_name

@@ -0,0 +1,104 @@
+#!/usr/bin/env python2
+
+"""
+Displays the names of all the files in which the provider/subroutine/function
+given as argument is used. With the -r flag, the name can be changed in the
+whole quantum package.
+
+Usage:
+    qp_name <name> [-r <new_name> | --rename=<new_name>]
+
+Options:
+    -h                                  Prints the help message
+    -r <new_name> --rename=<new_name>   Renames the provider /
+                                        subroutine / function and all
+                                        its occurences
+
+Note:
+    It is safe to create a commit before renaming a provider, and then to
+    check what has changed using git diff.
+
+"""
+
+
+import re
+import sys
+import os
+
+
+try:
+    from docopt import docopt
+    from qp_path import QP_SRC, QP_ROOT
+except ImportError:
+    print "source .quantum_package.rc"
+    raise
+
+
+def main(arguments):
+    """Main function"""
+
+    # Check that name exist in */IRPF90_man
+    print "Checking that name exists..."
+    all_modules = os.listdir(QP_SRC)
+
+    f = arguments["<name>"]+".l"
+    found = False
+    for mod in all_modules:
+        if os.path.isdir(os.path.join(QP_SRC, mod, "IRPF90_man")):
+            for filename in os.listdir(os.path.join(QP_SRC, mod, "IRPF90_man")):
+                if filename == f:
+                    found = True
+                    break
+        if found: break
+
+    if not found:
+        print "Error:"
+        print "The variable/subroutine/function \""+arguments["<name>"] \
+        + "\" was not found in the sources."
+        print "Did you compile the code at the root?"
+        print "Continue? [y/N]  ",
+        cont = sys.stdin.read(1).strip() in ["y", "Y"]
+        if not cont:
+            print "Aborted"
+            sys.exit(1)
+
+    # Now search in all the files
+    if arguments["--rename"]:
+        print "Replacing..."
+    else:
+        print "Searching..."
+
+    name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
+
+    for mod in all_modules:
+        dirname = os.path.join(QP_SRC, mod)
+        if not os.path.isdir(dirname):
+            continue
+
+        for filename in os.listdir(dirname):
+            if "." not in filename:
+                continue
+            filename = os.path.join(dirname, filename)
+            if not os.path.isfile(filename):
+                continue
+            with open(filename, "r") as f:
+                f_in = f.read()
+            if name.search(f_in):
+                print filename
+                if arguments["--rename"]:
+                    f_new = name.sub(arguments["--rename"], f_in)
+                    with open(filename, "w") as f:
+                        f.write(f_new)
+
+    print "Done"
+    with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
+        print >>f, "qp_name "+" ".join(sys.argv[1:])
+
+
+
+
+
+if __name__ == '__main__':
+    ARGS = docopt(__doc__)
+    main(ARGS)
+

bin/qp_plugins

@@ -0,0 +1,306 @@
+#!/usr/bin/env python2
+# -*- coding: utf-8 -*-
+"""
+Usage:
+       qp_plugins list [-iuq]
+       qp_plugins download <url>
+       qp_plugins install <name>...
+       qp_plugins uninstall <name>
+       qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
+
+Options:
+    list                      List
+      -i --installed           only the installed plugins
+      -u --uninstalled         only the uninstalled plugins
+      -q --repositories        the external repositories
+
+    download <url>            Download an external repository.
+                              The URL points to a tar.gz file or a git repository:
+                              http://example.com/site/example.tar.gz
+                              git@gitlab.com:user/example_repository
+
+    install                   Install a plugin
+
+    uninstall                 Uninstall a plugin
+
+    create
+      -n --name=<name>        Create a new plugin named <name>
+      -r --repository=<repo>  Name of the repository in which to create the plugin
+
+"""
+
+import sys
+import os
+import subprocess
+
+
+try:
+    from docopt import docopt
+    from module_handler import ModuleHandler, get_dict_child
+    from module_handler import get_l_module_descendant
+    from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
+except ImportError:
+    print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
+    print "(`source ${QP_ROOT}/quantum_package.rc`)"
+    print sys.exit(1)
+
+
+def save_new_module(path, l_child):
+    """Creates a new module"""
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # N E E D E D _ C H I L D R E N _ M O D U L E S #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    try:
+        os.makedirs(path)
+    except OSError:
+        print "The module ({0}) already exists...".format(path)
+        sys.exit(1)
+
+    with open(os.path.join(path, "NEED"), "w") as f:
+        f.write(" ".join(l_child))
+        f.write("\n")
+
+    # ~#~#~#~#~#~#~ #
+    # R E A D _ M E #
+    # ~#~#~#~#~#~#~ #
+
+    module_name = os.path.basename(path)
+
+    header = "{0}\n{1}\n{0}\n".format("=" * len(module_name), module_name)
+
+    with open(os.path.join(path, "README.rst"), "w") as f:
+        f.write(header + "\n")
+
+    with open(os.path.join(path, ".gitignore"), "w") as f:
+        with open(os.path.join(QP_DATA, "module_gitignore"), "r") as g:
+            data = g.read()
+        f.write(data)
+
+    with open(os.path.join(path, "%s.irp.f"%(module_name)), "w") as f:
+        f.write("program {0}".format(module_name))
+        f.write("""
+  implicit none
+  BEGIN_DOC
+! TODO : Put the documentation of the program here
+  END_DOC
+  print *, 'Hello world'
+  end
+""")
+
+def main(arguments):
+    """Main function"""
+    arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
+
+    if arguments["list"]:
+        if arguments["--repositories"]:
+            l_result = [f for f in os.listdir(QP_PLUGINS) \
+                        if f not in [".gitignore", "local"] ]
+
+            for repo in sorted(l_result):
+                print repo
+
+        else:
+            # Search in QP_PLUGINS all directories with a NEED file
+            l_tmp = [dirname for (dirname, _, filenames) in \
+                     os.walk(QP_PLUGINS, followlinks=False) \
+                     for f in filenames if f == 'NEED' and \
+                     "IRPF90_temp" not in dirname]
+
+            # Find directories which contain modules
+            l_tmp = [os.path.split(f) for f in l_tmp]
+            d_tmp = {}
+            repo_of_plugin = {}
+            for (x, y) in l_tmp:
+                d_tmp[x] = y
+                repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
+            l_repository = d_tmp.keys()
+            m_instance = ModuleHandler(l_repository)
+            l_plugins = [module for module in m_instance.l_module]
+            l_result = l_plugins
+
+            if arguments["--installed"] or arguments["--uninstalled"]:
+                # Search in src all symbolic links that are modules
+                l_installed = [f for f in os.listdir(QP_SRC) \
+                               if (os.path.islink(os.path.join(QP_SRC, f)) \
+                               and f != ".gitignore")]
+
+            if arguments["--installed"]:
+                l_result = [f for f in l_plugins if f in l_installed]
+
+            elif arguments["--uninstalled"]:
+                l_result = [f for f in l_plugins if f not in l_installed]
+
+            for module in sorted(l_result):
+                print "%-30s %-30s"%(module, repo_of_plugin[module])
+
+    if arguments["create"]:
+        m_instance = ModuleHandler([QP_SRC])
+
+        l_children = arguments["<needed_modules>"]
+
+        name = arguments["--name"]
+
+        if arguments["--repository"]:
+            repository = arguments["--repository"]
+        else:
+            repository = "local"
+
+        path = os.path.join(QP_PLUGINS, repository, name)
+
+        print "Created plugin:"
+        print path, '\n'
+
+        for children in l_children:
+            if children not in m_instance.dict_descendant:
+                print "Error: {0} is not a valid module.".format(children)
+                sys.exit(1)
+
+        print "Needed modules:"
+        print l_children, '\n'
+
+        print "This corresponds to using the following modules:"
+        print l_children + m_instance.l_descendant_unique(l_children), '\n'
+
+        print "Which is reduced to:"
+        l_child_reduce = m_instance.l_reduce_tree(l_children)
+        print l_child_reduce, '\n'
+
+        print "Installation",
+        save_new_module(path, l_child_reduce)
+
+        print "    [ OK ]"
+        print ""
+        arguments["create"] = False
+        arguments["install"] = True
+        main(arguments)
+
+    elif arguments["download"]:
+        url = arguments["<url>"]
+        is_repo = not(url.endswith(".tar.gz") or \
+                      url.endswith(".tgz")    or \
+                      url.endswith(".zip"))
+        os.chdir(QP_PLUGINS)
+        if is_repo:
+            subprocess.check_call(["git", "clone", url])
+        else:
+            filename = url.split('/')[-1]
+
+            import requests, shutil
+            try:
+                r = requests.get(url, verify=True, stream=True)
+            except:
+                r = requests.get(url, verify=False, stream=True)
+            r.raw.decode_content = True
+            with open(filename, 'wb') as f:
+                shutil.copyfileobj(r.raw, f)
+
+            if filename.endswith(".tar.gz") or  \
+                 filename.endswith(".tgz") or  \
+                 filename.endswith(".tar.bz2") or  \
+                 filename.endswith(".tar"):
+                subprocess.check_call(["tar", "xf", filename])
+                os.remove(filename)
+
+    elif arguments["install"]:
+
+        d_local = get_dict_child([QP_SRC])
+
+        l_tmp = [dirname for (dirname, _, filenames) in \
+                 os.walk(QP_PLUGINS, followlinks=False) \
+                 for f in filenames if f == 'NEED']
+        d_repo_of_plugin = {}
+        d_repo = {}
+        for (x, y) in [os.path.split(f) for f in l_tmp]:
+            d_repo_of_plugin[y] = x
+            d_repo[x] = None
+        l_repository = d_repo.keys()
+
+        d_plugin = get_dict_child(l_repository)
+
+        d_child = d_local.copy()
+        d_child.update(d_plugin)
+
+        normalize_case = {}
+        for name in d_local.keys() + d_plugin.keys():
+            normalize_case[name.lower()] = name
+
+        l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
+
+        for name in l_name:
+
+            if name in d_local:
+                print "{0} Is already installed".format(name)
+
+        l_module_descendant = get_l_module_descendant(d_child, l_name)
+
+        l_module_to_cp = [module for module in l_module_descendant if module not in d_local]
+
+        if l_module_to_cp:
+
+            print "Required dependencies:"
+            print l_module_to_cp
+
+            print "Installation...",
+
+            for module_to_cp in l_module_to_cp:
+                src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
+                des = os.path.join(QP_SRC, module_to_cp)
+                try:
+                    os.symlink(src, des)
+                    install = os.path.join(src, "install")
+                    if os.path.isfile(install):
+                        wd = os.getcwd()
+                        os.chdir(src)
+                        subprocess.check_call([install])
+                        os.chdir(wd)
+                except OSError:
+                    print "The src directory is broken. Please remove %s" % des
+                    raise
+            subprocess.check_call(["qp_create_ninja", "update"])
+            print "[ OK ]"
+
+    elif arguments["uninstall"]:
+
+        m_instance = ModuleHandler([QP_SRC])
+        d_descendant = m_instance.dict_descendant
+
+        d_local = get_dict_child([QP_SRC])
+        l_name = arguments["<name>"]
+
+        l_failed = [name for name in l_name if name not in d_local]
+
+        if l_failed:
+            print "Plugins not installed:"
+            for name in sorted(l_failed):
+                print "%s" % name
+            sys.exit(1)
+
+        l_name_to_remove = l_name + \
+            [module for module in m_instance.l_module \
+              for name in l_name if name in d_descendant[module]]
+
+        print "Removing plugins:"
+        print l_name_to_remove
+
+        for module in set(l_name_to_remove):
+
+            subprocess.check_call(["module_handler.py", "clean", module])
+
+        for module in set(l_name_to_remove):
+
+            uninstall = os.path.join(QP_SRC, module, "uninstall")
+            if os.path.isfile(uninstall):
+                subprocess.check_call([uninstall])
+
+            try:
+                os.unlink(os.path.join(QP_SRC, module))
+            except OSError:
+                print "%s is a core module which can't be removed" % module
+
+
+if __name__ == '__main__':
+    ARG = docopt(__doc__)
+    main(ARG)
+

bin/qp_reset

@@ -0,0 +1,118 @@
+#!/bin/bash 
+#
+# Resets parts of the EZFIO directory.
+#
+# Wed Jan 16 16:50:36 CET 2019
+#
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+  echo "The QP_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+source ${QP_ROOT}/quantum_package.rc
+
+TEMP=$(getopt -o adhm -l all,dets,help,mos -n $0 -- "$@") || exit 1
+eval set -- "$TEMP"
+
+function help() {
+  cat << EOF
+This command resets parts of the EZFIO directory.
+
+Usage:
+
+    $(basename $0) [OPTIONS] EZFIO_DIR
+
+Arguments:
+
+    EZFIO_DIR       EZFIO directory
+
+Options:
+
+    -a    --all     Reset to the state after qp_create
+    -d    --dets    Deletes the determinants and CI coefficients
+    -h    --help    Prints the help message
+    -m    --mos     Deletes the MOs
+
+Examples:
+
+  To delete the complete set of determinants and CI coefficients:
+
+    $(basename $0) --dets h2o.ezfio 
+
+  To delete the molecular orbitals (implies -dets):
+
+    $(basename $0) --mos h2o.ezfio 
+    
+EOF
+  exit 0
+}
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+
+dets=0
+mos=0
+while true ; do
+    case "$1" in
+        -a|--all)
+            dets=1
+            mos=1
+        ;;
+        -d|--dets)
+            dets=1
+        ;;
+        -m|--mos)
+            mos=1
+        ;;
+        -h|-help|--help)
+            help
+            exit 0;;
+        --) shift ; break ;;
+        *)
+            error $(basename $0)": unknown option $1, try --help"
+            exit 2;;
+    esac
+    shift
+done
+
+if [[ -z $1 ]] ; then
+   help 
+   error "EZFIO directory not specified"
+fi
+
+if [[ ! -d $1 ]] ; then
+   error "EZFIO directory not found"
+fi
+
+ezfio=$1
+qp set_file $ezfio
+
+if [[ $dets -eq 1 ]] ; then
+  rm --force -- ${ezfio}/determinants/n_det
+  rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+fi
+
+if [[ $mos -eq 1 ]] ; then
+  if [[ -f ${ezfio}/mo_basis/mo_class.gz ]] && [[ $(qp get mo_basis mo_num) -ne \
+        $(zcat ${ezfio}/mo_basis/mo_class.gz |grep Active | wc -l) ]] ; then
+      echo "Warning: You will need to re-define the MO classes"
+  fi
+  rm --recursive --force -- ${ezfio}/mo_basis
+  rm --recursive --force -- ${ezfio}/work/mo_ints_*
+fi
+
+qp_edit --check ${ezfio}
+
+if [[ $mos -eq 1 ]] ; then
+  qp  set  mo_two_e_ints  io_mo_two_e_integrals    None
+  qp  set  mo_one_e_ints  io_mo_integrals_e_n      None
+  qp  set  mo_one_e_ints  io_mo_integrals_kinetic  None
+  qp  set  mo_one_e_ints  io_mo_integrals_pseudo   None
+  qp  set  mo_one_e_ints  io_mo_one_e_integrals    None
+fi
+

bin/qp_set_frozen_core

@@ -0,0 +1,75 @@
+#!/usr/bin/env python2
+
+
+"""
+Automatically finds n, the number of core electrons. Calls qp_set_mo_class
+setting all MOs as Active, except the n/2 first ones which are set as Core.
+If pseudo-potentials are used, all the MOs are set as Active.
+
+For elements on the right of the periodic table, qp_set_frozen_core will work
+as expected. But for elements on the left, a small core will be chosen. For
+example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
+zero.
+
+
+Usage:
+      qp_set_frozen_core [-q|--query] EZFIO_DIR
+
+Options:
+    -q --query   Prints in the standard output the number of frozen MOs
+
+"""
+
+import os
+import sys
+import os.path
+
+try:
+    import qp_path
+except ImportError:
+    print "source .quantum_package.rc"
+    raise
+
+from docopt import docopt
+from ezfio import ezfio
+
+
+def main(arguments):
+    """Main function"""
+
+    filename = arguments["EZFIO_DIR"]
+    ezfio.set_filename(filename)
+
+    n_frozen = 0
+    try:
+        do_pseudo = ezfio.pseudo_do_pseudo
+    except:
+        do_pseudo = False
+
+    if not do_pseudo:
+        for charge in ezfio.nuclei_nucl_charge:
+            if charge < 5:
+                pass
+            elif charge < 13:
+                n_frozen += 1
+            else:
+                n_frozen += 5
+
+    mo_num = ezfio.mo_basis_mo_num
+
+    if arguments["--query"]:
+        print n_frozen
+        sys.exit(0)
+
+    if n_frozen == 0:
+        os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
+                  (mo_num, sys.argv[1]))
+    else:
+        os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
+                  (n_frozen, n_frozen+1, mo_num, sys.argv[1]))
+
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+    main(ARGUMENTS)

bin/qp_srun

@@ -0,0 +1,93 @@
+#!/bin/bash
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+set -e
+
+PROG=$1
+INPUT=$2
+
+case ${PROG} in  
+  -h|--help)
+        exec qp_run --help
+  ;;
+esac
+
+NODES=($(srun hostname))
+
+# Test that there is one MPI process per node
+NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l)
+NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l)
+if [[ $NPROC != $NUNIQ ]] ; then
+  error "
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+Error:
+
+There are more than one process per host.
+In your SLURM script file, use:
+
+   #SBATCH --nodes=$NPROC
+   #SBATCH --ntasks-per-node=1
+
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+  "
+  exit -1
+fi
+
+
+# Check if quantum_package.rc is sourced
+
+if [[ -z ${QP_ROOT} ]] ; then
+        echo "Error: quantum_package.rc is not sourced"
+        exit -1
+fi
+source ${QP_ROOT}/quantum_package.rc
+
+
+# Get host names
+
+MASTER_NODE=${NODES[0]}
+SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',')
+if [[ $NPROC -gt 1 ]] ; then
+    echo "Master : $MASTER_NODE"
+    echo "Slaves : $SLAVE_NODES"
+fi
+
+# Check if the integrals can be read
+qp set_file $INPUT
+RW=$(qp get mo_two_e_ints io_mo_two_e_integrals)
+if [[ $RW != Read ]] ; then
+  echo "
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+Warning:
+
+Two-electron integrals were not saved to disk in a previous run.
+If the 4-index transformation takes time, you may consider
+killing this job and running
+
+    qp_run four_idx_transform $INPUT
+
+as a single-node job before re-submitting the current job.
+
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+"
+fi
+rm --force -- "${INPUT}"/work/qp_run_address
+set -x
+srun -N 1 -n 1 qp_run $PROG $INPUT &
+
+if [[ $NPROC -gt 1 ]] ; then
+  while [[ ! -f $INPUT/work/qp_run_address ]] ; do
+    sleep 1
+  done
+  sleep 10
+  echo "Starting slaves"
+  srun -n $((${SLURM_NTASKS}-1))  \
+    qp_run --slave $PROG $INPUT > $INPUT.slaves.out
+fi
+wait
+
+

bin/qp_stop

@@ -0,0 +1,100 @@
+#!/bin/bash 
+#
+# Stops a running calculation in a clean way.
+#
+# Fri Jan 18 16:58:11 CET 2019
+#
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+  echo "The QP_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+TEMP=$(getopt -o cqhs -l soft,cancel,query,help -n $0 -- "$@") || exit 1
+eval set -- "$TEMP"
+
+function help() {
+  cat << EOF
+Stops a running QP calculation.
+
+Usage:
+
+    $(basename $0) [-chqs] EZFIO_DIR
+
+Arguments:
+
+    EZFIO_DIR       EZFIO directory
+
+Options:
+
+  -c  --cancel   Cancel qp_stop order
+  -h  --help     Print the help message
+  -q  --query    Ask if EZFIO_DIR was requested to stop
+  -s  --soft     Terminate the current step, but don't kill
+                 the program
+
+EOF
+  exit 0
+}
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+
+while true ; do
+    case "$1" in
+        -h|-help|--help)
+            help
+            exit 0;;
+        -c|--cancel)
+            c_opt=1
+            ;;
+        -q|--query)
+            q_opt=1
+            ;;
+        -s|--soft)
+            s_opt=1
+            ;;
+        --) shift ; break ;;
+        *)
+            error $(basename $0)": unknown option $1, try --help"
+            exit 2;;
+    esac
+    shift
+done
+
+if [[ -z $1 ]] ; then
+   help 
+   error "EZFIO directory not specified"
+fi
+
+if [[ ! -d $1 ]] ; then
+   error "EZFIO directory not found"
+fi
+
+ezfio=$1
+if [[ -z $s_opt ]] ; then
+  qpstopfile=${ezfio}/work/qpkill 
+else
+  qpstopfile=${ezfio}/work/qpstop 
+fi
+
+if [[ -n ${c_opt} ]] ; then
+  rm --force  ${qpstopfile}
+elif [[ -n ${q_opt} ]] ; then
+  if [[ -f ${qpstopfile} ]] ; then
+    echo "${ezfio} was requested to stop"
+    exit 0
+  else 
+    echo "${ezfio} was not requested to stop"
+    exit 1
+  fi
+else
+  echo "...${ezfio} is requested to stop..."
+  touch ${qpstopfile}
+fi
+

bin/qp_test

@@ -0,0 +1,83 @@
+#!/usr/bin/env python2
+# -*- coding: utf-8 -*-
+
+"""
+Runs all the possible tests using bats.
+
+Usage:
+  qp_test [-av] [TEST]
+
+Options:
+  -v    verbose output
+  -a    test all installed modules. Default is to test the current directory.
+
+"""
+
+import sys
+import os
+import subprocess
+
+try:
+    from docopt import docopt
+    from qp_path import QP_SRC, QP_TESTS
+except ImportError:
+    print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
+    print "(`source ${QP_ROOT}/quantum_package.rc`)"
+    sys.exit(1)
+
+
+def main(arguments):
+    """Main function"""
+
+    # Fetch all *.bats files
+    l_bats = []
+    def append_bats(dirname, filenames):
+        for f in filenames:
+            if f.endswith(".bats"):
+                number, _ = f.split('.', 1)
+                l_bats.append((int(number), os.path.join(dirname, f)))
+
+    if arguments["TEST"]:
+        os.environ["TEST"] = arguments["TEST"]
+
+    if arguments["-a"]:
+        for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False):
+            if "IRPF90_temp" not in dirname:
+                append_bats(dirname, filenames)
+    else:
+        for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
+            if "IRPF90_temp" not in dirname:
+                append_bats(dirname, filenames)
+    l_bats = [y for _, y in sorted(l_bats)]
+
+    # Execute tests
+    os.chdir(QP_TESTS)
+
+    for bats_file in l_bats:
+        print ""
+        print "-~-~-~-~-~-~"
+        print ""
+        print "Running tests for %s"%(bats_file)
+        print ""
+        if arguments["-v"]:
+            p = None
+            if arguments["TEST"]:
+                test = "export TEST=%s ; "%arguments["TEST"]
+            else:
+                test = ""
+            try:
+                os.system(test+" python2 bats_to_sh.py "+bats_file+
+                                    "| bash")
+            except:
+                if p:
+                    p.terminate()
+        else:
+            subprocess.check_call(["bats", bats_file], env=os.environ)
+
+
+
+if __name__ == '__main__':
+    ARGS = docopt(__doc__)
+    main(ARGS)
+
+

bin/qp_update

@@ -0,0 +1,67 @@
+#!/bin/bash
+#
+# Updates the current version of QP
+#
+# Mon Jan 14 21:51:08 CET 2019
+#
+
+function help() {
+  cat << EOF
+Updates the current version of QP.
+
+Usage:
+
+    $(basename $0) [-h|--help]
+
+Options:
+
+    -h    --help    Prints the help message
+
+EOF
+  exit 0
+}
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+
+TEMP=`getopt -o h -l help -n $0 -- "$@"` || exit 1
+
+while true ; do
+    case "$1" in
+        ""|--) shift ; break ;;
+        -h|-help|--help)
+            help
+            shift
+            exit 0;;
+        *)
+            echo $(basename $0)": unknown option $1, try --help"
+            exit 2;;
+    esac
+done
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+  echo "The QP_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+read -r -p "Are you sure you want to update QP? [y/N] " response
+case "$response" in
+    [yY][eE][sS]|[yY]) 
+        :
+        ;;
+    *)
+        exit 0
+        ;;
+esac
+
+cd ${QP_ROOT}
+ninja clean
+git pull origin master
+ninja
+
+

bin/qpsh

@@ -0,0 +1,15 @@
+#!/bin/bash
+
+export QP_ROOT=$(dirname $0)/..
+
+bash --init-file <(cat << EOF
+    [[ -f /etc/bashrc ]] && source /etc/bashrc 
+    [[ -f ${HOME}/.bashrc ]] && source ${HOME}/.bashrc
+    source ${QP_ROOT}/quantum_package.rc
+    qp prompt
+EOF
+) -i $@
+
+
+
+

config/.gitignore

@@ -0,0 +1 @@
+*.cfg

config/bull.cfg

@@ -0,0 +1,61 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : mpiifort -shared-libgcc -shared-intel -fpic
+LAPACK_LIB   : -mkl=parallel 
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI  
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FCFLAGS  : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive 
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I .  -fPIC
+LAPACK_LIB   :  -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -msse4.2
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast  
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g 
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp 
+

config/gfortran_avx.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
+LAPACK_LIB   : -llapack -lblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -mavx
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast 
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g 
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp 
+

config/gfortran_debug.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC
+LAPACK_LIB   : -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast  
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast  
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp 
+

config/gfortran_mpi.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : mpif90 -ffree-line-length-none -I . -g -fPIC
+LAPACK_LIB   :  -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -msse4.2 
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast  -msse4.2 
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g 
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_avx.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -xAVX -O2 -ip -ftz -g 
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_avx_mpi.cfg

@@ -0,0 +1,64 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : mpiifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FCFLAGS  : -xAVX -O2 -ip -ftz -g -traceback  
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_debug.cfg

@@ -0,0 +1,66 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32  --assert
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
+
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE4.2 -C -fpe0  -implicitnone
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_mpi.cfg

@@ -0,0 +1,64 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : mpiifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback  
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/travis.cfg

@@ -0,0 +1,65 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -g -fPIC
+LAPACK_LIB   : -llapack -lblas 
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -march=native 
+
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g 
+FCFLAGS : -Ofast  -fimplicit-none
+
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp 
+

configure

@@ -0,0 +1,449 @@
+#!/bin/bash 
+#
+# Quantum Package configuration script
+#
+
+TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
+eval set -- "$TEMP"
+
+export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
+echo "QP_ROOT="$QP_ROOT
+
+
+function help()
+{
+    cat <<EOF
+Quantum Package configuration script.
+
+Usage:
+  $(basename $0) -c <file>    | --config=<file>
+  $(basename $0) -h           | --help
+  $(basename $0) -i <package> | --install=<package>
+
+Options:
+  -c, --config=<file>      Define a COMPILATION configuration file,
+                           in "${QP_ROOT}/config/". 
+  -h, --help               Print the HELP message
+  -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
+                           no support will be provided for the installation of
+                           dependencies.
+
+Example:
+  ./$(basename $0) -c config/gfortran.cfg
+
+Note:
+  Users are encouraged to create their own configuration files instead of
+  modifying the existing ones.
+
+EOF
+    exit
+}
+
+function error() {
+    >&2 echo "$(basename $0): $@"
+    exit 2
+}
+
+function execute () {
+    local _command
+    echo "Executing:"
+    while read -r line; do
+      echo "  " $line
+      _command+="${line} ;"
+    done 
+    sleep 1
+    echo ""
+    printf "\e[0;94m"
+    ( eval "set -x ; $_command set +x" ) || exit -1
+    printf "\e[m"
+    echo ""
+}
+
+PACKAGES=""
+OCAML_PACKAGES="ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt"
+
+while true ; do
+    case "$1" in
+        -c|--config) 
+            case "$2" in
+                "") help ; break;;
+                *) if [[ -f $2 ]] ; then
+                      CONFIG="$2"
+                   else
+                      error "error: configuration file $2 not found."
+                      exit 1
+                   fi
+            esac 
+            shift 2;;
+        -i|--install)
+            case "$2" in
+                "") help ; break;;
+                *) PACKAGES="${PACKAGE} $2"
+            esac 
+            shift 2;;
+        -h|-help|--help) 
+            help
+            exit 0;;
+        --) shift ; break ;;
+        *)
+            error $(basename $0)": unknown option $1, try --help"
+            exit 2;;
+    esac
+done
+
+# Trim leading and trailing spaces
+PACKAGES=$(echo $PACKAGES | xargs)
+
+echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
+
+source quantum_package.rc
+
+
+
+function fail() {
+        echo "You can try to install it using the -i option."
+        echo "Please refer to INSTALL.rst to install the missing dependencies."
+        exit 1
+}
+
+function success() {
+        echo ""
+        echo "Configuration successful."
+        exit 1
+}
+
+function download() {
+        echo "Downloading $1"
+        echo ""
+        printf "\e[0;34m"
+        wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
+        printf "\e[m"
+        echo "Saved dowloaded file as $2"
+        echo ""
+}
+
+function not_found() {
+   echo 'not_found'
+}
+
+function find_exe() {
+        which $1 2> /dev/null || not_found
+}
+
+function find_python_lib() {
+        python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+}
+
+function find_lib() {
+        echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
+        gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
+        if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
+                rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
+                echo "$lib"
+        else
+                rm "${QP_ROOT}"/external/tmp.c
+                not_found
+        fi
+}
+
+function find_dir() {
+        if [[ -d $1 ]] ; then
+                echo "$1"
+        else
+                not_found
+        fi
+}
+
+
+if [[ "${PACKAGES}.x" != ".x" ]] ; then
+        printf "\e[0;31m"
+        echo ""
+      echo "#########################################################"
+      echo "#                                                       #"
+      echo "#       Automatic installation of dependencies          #"
+      echo "#                                                       #"
+      echo "# USE AT YOUR OWN RISK :                                #"
+      echo "# No support will be provided by the quantum package    #"
+      echo "# developers for the installation of external software. #"
+      echo "#                                                       #"
+      echo "# You may refer to the INSTALL.rst file for help.       #"
+      echo "#                                                       #"
+      echo "#########################################################"
+        printf "\e[m"
+        echo ""
+        sleep 1
+fi
+
+if [[ ${PACKAGES} = all ]] ; then
+        PACKAGES="zlib ninja irpf90 zeromq f77zmq ocaml ezfio docopt resultsFile bats"
+fi
+
+
+for PACKAGE in ${PACKAGES} ; do
+
+    if [[ ${PACKAGE} = ninja ]] ; then
+
+            download \
+              "https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip" \
+              "${QP_ROOT}"/external/ninja.zip
+            execute << EOF
+              rm -f "\${QP_ROOT}"/bin/ninja
+              unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
+EOF
+
+
+    elif [[ ${PACKAGE} = irpf90 ]] ; then
+
+            # When changing version of irpf90, don't forget to update etc/irpf90.rc
+            download \
+              "https://gitlab.com/scemama/irpf90/-/archive/v1.7.5/irpf90-v1.7.5.tar.gz" \
+              "${QP_ROOT}"/external/irpf90.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file irpf90.tar.gz
+              rm irpf90.tar.gz
+              cd irpf90-*
+              make
+EOF
+    
+
+    elif [[ ${PACKAGE} = zeromq ]] ; then
+
+            download \
+              "https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" \
+              "${QP_ROOT}"/external/zeromq.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file zeromq.tar.gz
+              rm zeromq.tar.gz
+              cd zeromq-*
+              ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
+              make
+              make install
+EOF
+
+
+    elif [[ ${PACKAGE} = f77zmq ]] ; then
+
+            download \
+              "https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" \
+              "${QP_ROOT}"/external/f77_zmq.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file f77_zmq.tar.gz
+              rm f77_zmq.tar.gz
+              cd f77_zmq-*
+              export ZMQ_H="\$QP_ROOT"/include/zmq.h
+              make
+              cp libf77zmq.a "\${QP_ROOT}"/lib
+              cp libf77zmq.so "\${QP_ROOT}"/lib
+              cp f77_zmq_free.h "\${QP_ROOT}"/include
+EOF
+
+    
+    elif [[ ${PACKAGE} = ocaml ]] ; then
+
+            download \
+              "https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" \
+              "${QP_ROOT}"/external/opam_installer.sh
+
+            if [[ -n ${TRAVIS} ]] ; then
+                # Special commands for Travis CI
+                chmod +x "${QP_ROOT}"/external/opam_installer.sh
+                rm --force ${QP_ROOT}/bin/opam
+                export OPAMROOT=${HOME}/.opam
+                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
+${QP_ROOT}/bin
+
+
+EOF
+
+                rm ${QP_ROOT}/external/opam_installer.sh
+                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+
+                ${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
+                    --yes --comp=4.07.0
+
+                eval $(${QP_ROOT}/bin/opam env)
+                opam install -y ${OCAML_PACKAGES}  || exit 1
+            else
+                # Conventional commands
+                execute << EOF
+                  chmod +x "\${QP_ROOT}"/external/opam_installer.sh
+                  rm --force \${QP_ROOT}/bin/opam
+                  export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
+                  echo \${QP_ROOT}/bin \
+                  | sh \${QP_ROOT}/external/opam_installer.sh 
+                  rm \${QP_ROOT}/external/opam_installer.sh
+                  source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+                  \${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
+                      --yes --comp=4.07.0
+                  eval \$(\${QP_ROOT}/bin/opam env)
+                  opam install -y \${OCAML_PACKAGES}  || exit 1
+EOF
+            fi
+
+            
+    elif [[ ${PACKAGE} = ezfio ]] ; then
+
+            download \
+              "https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz" \
+              "${QP_ROOT}"/external/ezfio.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file ezfio.tar.gz
+              rm -rf ezfio
+              mv EZFIO-* ezfio
+EOF
+
+
+    elif [[ ${PACKAGE} = zlib ]] ; then
+
+            download \
+              "https://www.zlib.net/zlib-1.2.11.tar.gz" \
+              "${QP_ROOT}"/external/zlib.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file zlib.tar.gz
+              rm zlib.tar.gz && \
+              cd zlib-*/
+              ./configure --prefix=${QP_ROOT} && \
+              make && make install
+EOF
+
+            
+    elif [[ ${PACKAGE} = docopt ]] ; then
+
+            download \
+              "https://github.com/docopt/docopt/archive/0.6.2.tar.gz" \
+              "${QP_ROOT}"/external/docopt.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file docopt.tar.gz 
+              mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
+              rm --recursive --force -- docopt-*/ docopt.tar.gz
+EOF
+
+
+    elif [[ ${PACKAGE} = resultsFile ]] ; then
+
+            download \
+              "https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz" \
+              "${QP_ROOT}"/external/resultsFile.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file resultsFile.tar.gz 
+              mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
+              rm --recursive --force resultsFile-master resultsFile.tar.gz
+EOF
+
+    elif [[ ${PACKAGE} = bats ]] ; then
+
+            download \
+              "https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" \
+              "${QP_ROOT}"/external/bats.tar.gz
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar -zxf bats.tar.gz 
+              ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
+              rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
+EOF
+
+    fi
+
+
+done
+        
+
+NINJA=$(find_exe ninja)
+if [[ ${NINJA} = $(not_found) ]] ; then
+        error "Ninja is not installed."
+        fail
+fi
+
+IRPF90=$(find_exe irpf90)
+if [[ ${IRPF90} = $(not_found) ]] ; then
+        error "IRPf90 is not installed."
+        fail
+fi
+
+ZEROMQ=$(find_lib -lzmq)
+if [[ ${ZEROMQ} = $(not_found) ]] ; then
+        error "ZeroMQ is not installed."
+        fail
+fi
+
+F77ZMQ=$(find_lib -lzmq -lf77zmq)
+if [[ ${F77ZMQ} = $(not_found) ]] ; then
+        error "Fortran binding of ZeroMQ (f77zmq) is not installed."
+        fail
+fi
+
+OPAM=$(find_exe opam)
+if [[ ${OPAM} = $(not_found) ]] ; then
+        error "OPAM (ocaml) package manager is not installed."
+        fail
+fi
+
+OCAML=$(find_exe ocaml)
+if [[ ${OCAML} = $(not_found) ]] ; then
+        error "OCaml compiler is not installed."
+        fail
+fi
+
+EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
+if [[ ${EZFIO} = $(not_found) ]] ; then
+        error "EZFIO is not installed."
+        fail
+fi
+
+ZLIB=$(find_lib -lz)
+if [[ ${ZLIB} = $(not_found) ]] ; then
+        error "Zlib is not installed."
+        fail
+fi
+
+DOCOPT=$(find_python_lib docopt)
+if [[ ${DOCOPT} = $(not_found) ]] ; then
+        error "docopt is not installed."
+        fail
+fi
+
+RESULTSFILE=$(find_python_lib resultsFile)
+if [[ ${RESULTSFILE} = $(not_found) ]] ; then
+        error "resultsFile is not installed."
+        fail
+fi
+
+printf "\e[0;34m"
+echo "  ___________________________  "
+echo "< All dependencies installed. >"
+echo "  ---------------------------  "
+echo "         \   ^__^              "
+echo "          \  (oo)\_______      "
+echo "             (__)\       )\/\. "
+echo "                 ||----w |     "
+echo "                 ||     ||     "
+echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
+printf "\e[m\n"
+
+
+if [[ -n $CONFIG ]] ; then
+
+        "${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
+fi
+
+if [[ -f ${QP_ROOT}/build.ninja ]] ; then
+  [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
+else 
+      echo ""
+      echo "${QP_ROOT}/build.ninja does not exist,"
+      echo "you need to specify the COMPILATION configuration file."
+      echo "See  ./configure --help  for more details." 
+      echo ""
+fi
+   
+exit 0
+    
+
+

data/.gitignore

@@ -0,0 +1,3 @@
+executables
+ezfio_defaults
+list_element.txt

data/README.rst

@@ -0,0 +1,9 @@
+====
+Data
+====
+
+
+This directory contains all the data files needed for the Quantum Package.
+
+The `basis` directory contains some of the most popular basis sets, and the
+`pseudo` directory contains pseudopotential data.

data/basis/00_README.rst

@@ -0,0 +1,266 @@
+# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
+
+# File                         Name on EMSL BSE                         Description
+
+3-21++g                        '3-21++G'                                VDZD Valence Double Zeta + Diffuse Functions on All Atoms
+3-21g                          '3-21G'                                  VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+3-21gsp                        '3-21GSP'                                VDZD Valence Double Zeta
+3-21++g_star                   '3-21++G*'                               VDZD Valence Double Zeta + Diffuse Functions + Polarization
+3-21g_star                     '3-21G*'                                 VDZP Valence Double Zeta + Polarization on Second Row Atoms
+4-22gsp                        '4-22GSP'                                VDZD Valence Double Zeta
+4-31g                          '4-31G'                                  VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+5zp                            '5ZP'                                    All-electron 5 zeta plus polarization functions.
+6-311++g_2d_2p                 '6-311++G(2d,2p)'                        VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms
+6-311g_2df_2pd                 '6-311G(2df,2pd)'                        VTZ2P Valence Triple Zeta + Double Polarization
+6-311++g_3df_3pd               '6-311++G(3df,3pd)'                      VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms
+6-311g                         '6-311G'                                 VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+6-311+g_star                   '6-311+G*'                               VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms
+6-311G_star                    '6-311G*'                                VTZP Valence Triple Zeta + Polarization on Nonhydrogen
+6-311++g_star_star             '6-311++G**'                             VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms
+6-311G_star_star               '6-311G**'                               VTZP Valence Triple Zeta + Polarization on All Atoms
+6-31g_3df_3pd                  '6-31G(3df,3pd)'                         VDZ3P Valence Double Zeta + Triple Polarization on All Atoms
+6-31++g                        '6-31++G'                                VDZD Valence Double Zeta + Diffuse Functions on All Atoms
+6-31g                          '6-31G'                                  VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+6-31+g                         '6-31+G'                                 VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms
+6-31g-Blaudeau                 '6-31G-Blaudeau'                         VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+6-31++g_star                   '6-31++G*'                               VDZD Valence Double Zeta + Diffuse Functions on All Atoms
+6-31+g_star                    '6-31+G*'                                VDZPD Valence Double Zeta + Polarization (Li-Ar)
+6-31g_star                     '6-31G*'                                 VDZP Valence Double Zeta + Polarization (Li-Ar)
+6-31g_star-Blaudeau            '6-31G*-Blaudeau'                        VDZP Valence Double Zeta + Polarization on All Atoms
+6-31++g_star_star              '6-31++G**'                              VDZPD Valence Double Zeta + Diffuse and Polarization Functions
+6-31g_star_star                '6-31G**'                                VDZP Valence Double Zeta + Polarization on All Atoms
+6zp                            '6ZP'                                    All-electron 6 zeta plus polarization functions
+ano2_ames                      'NASA Ames ANO2'                         VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+ano_ames                       'NASA Ames ANO'                          VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+ano_bauschlicher               'Bauschlicher ANO'                       VQZ3P Valence Quadruple zeta + Polarization on All Atoms
+ano-pvdz_ecp_bfd               'N/A'                                    ANO Double Zeta basis set to be used with BFD pseudo-potentials
+ano-pvqz_ecp_bfd               'N/A'                                    ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials
+ano-pvtz_ecp_bfd               'N/A'                                    ANO Triple Zeta basis set to be used with BFD pseudo-potentials
+ano-rcc                        'ANO-RCC'                                full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality
+apr-cc-pv_q+d_z                'apr-cc-pV(Q+d)Z'                        apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
+aug-5zp                        'A5ZP'                                   All-electron augmented 5ZP.
+aug-ano-pvdz_roos              'Roos Augmented Double Zeta ANO'         VDZPD Valence Double Zeta + Polarization + Diffuse
+aug-ano-pvtz_roos              'Roos Augmented Triple Zeta ANO'         VTZ2PD Valence Triple Zeta + Polarization + Diffuse
+aug-cc-pcv5z                   'aug-cc-pCV5Z'                           5Z4PD Quintuple Zeta + Polarization + Diffuse
+aug-cc-pcvdz                   'aug-cc-pCVDZ'                           DZ2PD Double Zeta + Polarization + Diffuse on All Atoms
+aug-cc-pcvqz                   'aug-cc-pCVQZ'                           QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
+aug-cc-pcv_t+d_z               'aug-cc-pCV(T+d)Z'                       Core-valence basis sets for second-row atoms (Al-Ar)
+aug-cc-pcvtz                   'aug-cc-pCVTZ'                           TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
+aug-cc-pv_5+d_z                'aug-cc-pV(5+d)Z'                        V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
+aug-cc-pv5z                    'aug-cc-pV5Z'                            V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
+aug-cc-pv5z_ecp_bfd            'N/A'                                    Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials
+aug-cc-pv5z-pp                 'aug-cc-pV5Z-PP'                         V5ZPD Valence Quintuple Zeta + Polarization on All Atoms
+aug-cc-pv_6+d_z                'aug-cc-pV(6+d)Z'                        V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
+aug-cc-pv6z                    'aug-cc-pV6Z'                            V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
+aug-cc-pv_d+d_z                'aug-cc-pV(D+d)Z'                        VDZ2PD Valence Double Zeta + Polarization + Diffuse
+aug-cc-pvdz                    'aug-cc-pVDZ'                            VDZ2PD Valence Double Zeta + Polarization + Diffuse
+aug-cc-pvdz_ecp_bfd            'N/A'                                    Augmented Double Zeta basis set to be used with BFD pseudo-potentials
+aug-cc-pvdz-pp                 'aug-cc-pVDZ-PP'                         VDZPD Valence Double Zeta + Polarization on All Atoms
+aug-cc-pv_q+d_z                'aug-cc-pV(Q+d)Z'                        VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
+aug-cc-pvqz                    'aug-cc-pVQZ'                            VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
+aug-cc-pvqz_ecp_bfd            'N/A'                                    Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials
+aug-cc-pvqz-nr                 'aug-cc-pVQZ-NR'                         VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization
+aug-cc-pvqz-pp                 'aug-cc-pVQZ-PP'                         VQZPD Valence Quadruple Zeta + Polarization on All Atoms
+aug-cc-pvqz_sbd                'SDB-aug-cc-pVQZ'                        VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+aug-cc-pv_t+d_z                'aug-cc-pV(T+d)Z'                        VTZ2PD Valence Triple Zeta + Polarization + Diffuse
+aug-cc-pvtz                    'aug-cc-pVTZ'                            VTZ2PD Valence Triple Zeta + Polarization + Diffuse
+aug-cc-pvtz_ecp_bfd            'N/A'                                    Augmented Triple Zeta basis set to be used with BFD pseudo-potentials
+aug-cc-pvtz-nr                 'aug-cc-pVTZ-NR'                         VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
+aug-cc-pvtz-pp                 'aug-cc-pVTZ-PP'                         VTZPD Valence Triple Zeta + Polarization on All Atoms
+aug-cc-pvtz_sbd                'SDB-aug-cc-pVTZ'                        VTZ2P Valence Triple Zeta + Polarization on All Atoms
+aug-cc-pwcv5z                  'aug-cc-pwCV5Z'                          5Z4P Quintuple Zeta + Polarization on All Atoms
+aug-cc-pwcv5z-nr               'aug-cc-pwCV5Z-NR'                       V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
+aug-cc-pwcvdz                  'aug-cc-pwCVDZ'                          DZP Double Zeta + Polarization + Tight Core
+aug-cc-pwcvqz                  'aug-cc-pwCVQZ'                          QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
+aug-cc-pwcvqz-nr               'aug-cc-pwCVQZ-NR'                       VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
+aug-cc-pwcvtz                  'aug-cc-pwCVTZ'                          TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
+aug-cc-pwcvtz-nr               'aug-cc-pwCVTZ-NR'                       VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
+aug-dzp                        'ADZP'                                   All-electron augmented DZP.
+aug-pc-0                       'aug-pc-0'                               N/A
+aug-pc-1                       'aug-pc-1'                               N/A
+aug-pc-2                       'aug-pc-2'                               N/A
+aug-pc-3                       'aug-pc-3'                               N/A
+aug-pc-4                       'aug-pc-4'                               N/A
+aug-pcj-0_2006                 'aug-pcJ-0_2006'                         N/A
+aug-pcj-0                      'aug-pcJ-0'                              N/A
+aug-pcj-1_2006                 'aug-pcJ-1_2006'                         N/A
+aug-pcj-1                      'aug-pcJ-1'                              N/A
+aug-pcj-2_2006                 'aug-pcJ-2_2006'                         N/A
+aug-pcj-2                      'aug-pcJ-2'                              N/A
+aug-pcj-3_2006                 'aug-pcJ-3_2006'                         N/A
+aug-pcj-3                      'aug-pcJ-3'                              N/A
+aug-pcj-4_2006                 'aug-pcJ-4_2006'                         N/A
+aug-pcj-4                      'aug-pcJ-4'                              N/A
+aug-pcS-0                      'aug-pcS-0'                              N/A
+aug-pcS-1                      'aug-pcS-1'                              N/A
+aug-pcs-2                      'aug-pcS-2'                              N/A
+aug-pcs-3                      'aug-pcS-3'                              N/A
+aug-pcs-4                      'aug-pcS-4'                              N/A
+aug-pcseg-0                    'aug-pcseg-0'                            Valence Double Zeta, Diffuse Augmented, DFT Optimized
+aug-pcseg-1                    'aug-pcseg-1'                            Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized
+aug-pcseg-2                    'aug-pcseg-2'                            Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized
+aug-pcseg-3                    'aug-pcseg-3'                            Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized
+aug-pcseg-4                    'aug-pcseg-4'                            Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized
+aug-pcsseg-0                   'aug-pcSseg-0'                           N/A
+aug-pcsseg-1                   'aug-pcSseg-1'                           N/A
+aug-pcsseg-2                   'aug-pcSseg-2'                           N/A
+aug-pcsseg-3                   'aug-pcSseg-3'                           N/A
+aug-pcsseg-4                   'aug-pcSseg-4'                           N/A
+aug-pv7z                       'aug-pV7Z'                               V7Z6P Valence Septuple Zeta + Polarization on All Atoms
+aug-qzp                        'AQZP'                                   All-electron augmented QZP.
+aug-tzp                        'ATZP'                                   All-electron augmented TZP.
+cc-pcv5z0                      'cc-pCV5Z0'                              V5Z4P Valence Quintuple Zeta + Tight s and p functions
+cc-pcv5z_ames                  'NASA Ames cc-pCV5Z'                     V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
+cc-pcv5z                       'cc-pCV5Z'                               N/A
+cc-pcv6z                       'cc-pCV6Z'                               correlation consistent core-valence sextuple-zeta basis sets for Al-Ar
+cc-pcvdz                       'cc-pCVDZ'                               DZP Double Zeta + Polarization + Tight Core
+cc-pcvqz_ames                  'NASA Ames cc-pCVQZ'                     VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pcvqz                       'cc-pCVQZ'                               QZ3P Quadruple Zeta + Polarization + Tight Core
+cc-pcvtz_ames                  'NASA Ames cc-pCVTZ'                     VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pcvtz                       'cc-pCVTZ'                               TZ2P Triple Zeta + Polarization + Tight Core
+cc-pv_5+d_z                    'cc-pV(5+d)Z'                            V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
+cc-pv5z_ames                   'NASA Ames cc-pV5Z'                      V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
+cc-pv5z                        'cc-pV5Z'                                V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
+cc-pv5z_ecp_bfd                'N/A'                                    Quintuple Zeta basis set to be used with BFD pseudo-potentials
+cc-pv5z-nr                     'cc-pV5Z-NR'                             5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization
+cc-pv5z-pp                     'cc-pV5Z-PP'                             cc-pV5Z-PP for Hf - Pt
+cc-pv_6+d_z                    'cc-pV(6+d)Z'                            V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
+cc-pv6z                        'cc-pV6Z'                                V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
+cc-pv8z                        'cc-pV8Z'                                V7Z6P Valence Octuple Zeta + Polarization on All Atoms
+cc-pv9z                        'cc-pV9Z'                                V7Z6P Valence Octuple Zeta + Polarization on All Atoms
+cc-pv_d+d_z                    'cc-pV(D+d)Z'                            VDZP Valence Double Zeta + Polarization on All Atoms
+cc-pvdz                        'cc-pVDZ'                                VDZP Valence Double Zeta + Polarization on All Atoms
+cc-pvdz_ecp_bfd                'N/A'                                    Double Zeta basis set to be used with BFD pseudo-potentials
+cc-pvdz-pp                     'cc-pVDZ-PP'                             cc-pVDZ-PP for Hf - Pt
+cc-pv_q+d_z                    'cc-pV(Q+d)Z'                            VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+cc-pvqz_ames                   'NASA Ames cc-pVQZ'                      VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+cc-pvqz                        'cc-pVQZ'                                VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+cc-pvqz_ecp_bfd                'N/A'                                    Quadruple Zeta basis set to be used with BFD pseudo-potentials
+cc-pvqz-nr                     'cc-pVQZ-NR'                             QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization
+cc-pvqz-pp                     'cc-pVQZ-PP'                             N/A
+cc-pvqz_sdb                    'SDB-cc-pVQZ'                            VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
+cc-pv_t+d_z+                   'cc-pV(T+d)Z+'                           cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.
+cc-pv_t+d_z                    'cc-pV(T+d)Z'                            VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pvtz_ames                   'NASA Ames cc-pVTZ'                      VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pvtz+                       'cc-pVTZ+'                               cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.
+cc-pvtz                        'cc-pVTZ'                                VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pvtz_ecp_bfd                'N/A'                                    Triple Zeta basis set to be used with BFD pseudo-potentials
+cc-pvtz-nr                     'cc-pVTZ-NR'                             TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
+cc-pvtz-pp                     'cc-pVTZ-PP'                             cc-pVTZ-PP for Hf - Pt
+cc-pvtz_sdb                    'SDB-cc-pVTZ'                            VTZ2P Valence Triple Zeta + Polarization on All Atoms
+cc-pwcv5z                      'cc-pwCV5Z'                              5Z4P Quintuple Zeta + Polarization + Tight Core
+cc-pwcv5z-nr                   'cc-pwCV5Z-NR'                           5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
+cc-pwcv5z-pp                   'cc-pwCV5Z-PP'                           cc-pwCV5Z-PP for Hf - Pt
+cc-pwcvdz                      'cc-pwCVDZ'                              DZP Double Zeta + Polarization + Tight Core
+cc-pwcvdz-pp                   'cc-pwCVDZ-PP'                           N/A
+cc-pwcvqz                      'cc-pwCVQZ'                              QZ3P Quadruple Zeta + Polarization + Tight Core
+cc-pwcvqz-nr                   'cc-pwCVQZ-NR'                           QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
+cc-pwcvqz-pp                   'cc-pwCVQZ-PP'                           N/A
+cc-pwcvtz                      'cc-pwCVTZ'                              TZ2P Triple Zeta + Polarization + Tight Core
+cc-pwcvtz-nr                   'cc-pwCVTZ-NR'                           TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
+chipman-dzp                    'Chipman DZP'                            DZP Double Zeta + Polarization
+chipman-dzp+diffuse            'Chipman DZP + Diffuse'                  DZPD Double Zeta + Polarization + Diffuse
+d-aug-cc-pv5z                  'd-aug-cc-pV5Z'                          V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
+d-aug-cc-pv6z                  'd-aug-cc-pV6Z'                          V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
+d-aug-cc-pvdz                  'd-aug-cc-pVDZ'                          VDZ2PD Valence Double Zeta + Polarization + Diffuse
+d-aug-cc-pvqz                  'd-aug-cc-pVQZ'                          VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
+d-aug-cc-pvtz                  'd-aug-cc-pVTZ'                          VTZ2PD Valence Triple Zeta + Polarization + Diffuse
+def2-qzvpd                     'Def2-QZVPD'                             def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions
+def2-qzvp                      'Def2-QZVP'                              N/A
+def2-qzvppd                    'Def2-QZVPPD'                            def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
+def2-qzvpp                     'Def2-QZVPP'                             N/A
+def2-svpd                      'Def2-SVPD'                              def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions
+def2-sv_p                      'Def2-SV(P)'                             N/A
+def2-svp                       'Def2-SVP'                               N/A
+def2-tzvpd                     'Def2-TZVPD'                             def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
+def2-tzvp                      'Def2-TZVP'                              N/A
+def2-tzvppd                    'Def2-TZVPPD'                            def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
+def2-tzvpp                     'Def2-TZVPP'                             N/A
+dunning_tz                     'TZ (Dunning)'                           VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+dz_dunning                     'DZ (Dunning)'                           DZ Double Zeta: 2 Functions/AO
+dz_dunning-hay                 'DZ + Double Rydberg (Dunning-Hay)'      DZ2R Double Zeta + Double Rydberg Functions
+dzpd_dunning                   'DZP + Diffuse (Dunning)'                DZPD Double Zeta + Polarization + Diffuse
+dzp_dunning                    'DZP (Dunning)'                          DZP Double Zeta + Polarization on All Atoms
+dzp                            'DZP'                                    All-electron double zeta plus polarization functions.
+dzpr_dunning                   'DZP + Rydberg (Dunning)'                DZP1R Double Zeta + Polarization on All Atoms
+dzq                            'DZQ'                                    N/A
+dzr_dunning                    'DZ + Rydberg (Dunning)'                 DZ1R Double Zeta: 2 Functions/AO
+dzvp2                          'DZVP2 (DFT Orbital)'                    VDZP Valence Double Zeta + Polarization designed for DFT
+dzvp                           'DZVP (DFT Orbital)'                     VDZP Valence Double Zeta + Polarization designed for DFT
+ecp10mdf                       'ECP10MDF'                               N/A
+ecp60mdf                       'ECP60MDF'                               N/A
+iglo-ii                        'IGLO-II'                                VDZP Valence Double Zeta + Polarization on All Atoms
+iglo-iii                       'IGLO-III'                               VTZP Valence Triple Zeta + Polarization on All Atoms
+jul-cc-pv_d+d_z                'jul-cc-pV(D+d)Z'                        jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
+jul-cc-pv_q+d_z                'jul-cc-pV(Q+d)Z'                        jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
+jul-cc-pv_t+d_z                'jul-cc-pV(T+d)Z'                        jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
+jun-cc-pv_d+d_z                'jun-cc-pV(D+d)Z'                        jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
+jun-cc-pv_q+d_z                'jun-cc-pV(Q+d)Z'                        jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
+jun-cc-pv_t+d_z                'jun-cc-pV(T+d)Z'                        jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
+lanl08d                        'LANL08d'                                Uncontracted basis + Polarization + Diffuse ECP
+lanl08f                        'LANL08(f)'                              uncontracted basis set + f polarization
+lanl08                         'LANL08'                                 Uncontracted basis set
+lanl08+                        'LANL08+'                                uncontracted basis set + diffuse d function
+lanl2dzdp_ecp                  'LANL2DZdp ECP'                          DZP Double Zeta + Polarization + Diffuse ECP
+lanl2dz_ecp                    'LANL2DZ ECP'                            DZ Double Zeta Basis Set designed for an ECP
+lanl2dz_mod                    'modified LANL2DZ'                       transition-metal LANL2DZ basis sets including optimized outer p functions
+lanl2tzf                       'LANL2TZ(f)'                             TZ triple zeta basis set designed for an ECP + f polarization
+lanl2tz                        'LANL2TZ'                                N/A
+lanl2tz+                       'LANL2TZ+'                               TZ triple zeta basis set designed for an ECP + diffuse d function
+m6-31g                         'm6-31G'                                 Improved 6-31G basis set for first-row transition metals
+maug-cc-pv_d+d_z               'maug-cc-pV(D+d)Z'                       maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.
+maug-cc-pvdz                   'maug-cc-pVDZ'                           maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.
+maug-cc-pv_q+d_z               'maug-cc-pV(Q+d)Z'                       maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.
+maug-cc-pvqz                   'maug-cc-pVQZ'                           maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ
+maug-cc-pv_t+d_z               'maug-cc-pV(T+d)Z'                       Minimally augmented cc-pV(T+d)Z
+maug-cc-pvtz                   'maug-cc-pVTZ'                           maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.
+may-cc-pv_q+d_z                'may-cc-pV(Q+d)Z'                        may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
+may-cc-pv_t+d_z                'may-cc-pV(T+d)Z'                        may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
+mb_ecp_hay-wadt                'Hay-Wadt MB (n+1) ECP'                  MB Minimal Basis Set designed for an ECP
+mg3s                           'MG3S'                                   MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set.
+midi_bang                      'MIDI!'                                  VDZP Valence Double Zeta + Polarization on some atoms
+midi_huzinaga                  'MIDI (Huzinaga)'                        VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+mini_huzinaga                  'MINI (Huzinaga)'                        MB Minimal Basis: 1 Function/AO
+mini                           'MINI (Scaled)'                          MB Minimal Basis: 1 Function/AO
+pv6z                           'pV6Z'                                   V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
+pv7z                           'pV7Z'                                   V7Z6P Valence Septuple Zeta + Polarization on All Atoms
+pvdz_ahlrichs                  'Ahlrichs pVDZ'                          VDZP Valence Double Zeta + Polarization on All Atoms
+pvtz_gamess                    'GAMESS PVTZ'                            VTZP Valence Triple Zeta + Polarization on All Atoms
+pvtz_sadlej                    'Sadlej pVTZ'                            VTZ2P Valence Triple zeta + Polarization on All Atoms
+qzp                            'QZP'                                    All-electron quadruple zeta plus polarization functions.
+rlc_ecp_stuttgart              'Stuttgart RLC ECP'                      DZ Double Zeta Basis Set designed for an ECP
+rsc_ano_ecp_stuttgart          'Stuttgart RSC ANO/ECP'                  QZ Quadruple Zeta Basis Set designed for an ECP
+rsc_ecp_stuttgart              'Stuttgart RSC 1997 ECP'                 DZ Double Zeta Basis Set designed for an ECP
+sbkjc_p_2d                     'SBKJC Polarized (p,2d) - LFK'           N/A
+sto-2g                         'STO-2G'                                 MB Minimal Basis: 1 Function/AO
+sto-3g_star                    'STO-3G*'                                MBP Minimal Basis + Polarization on second row
+sto-3g                         'STO-3G'                                 MB Minimal Basis: 1 Function/AO
+sto-6g_star                    'STO-6G'                                 MB Minimal Basis: 1 Function/AO
+sv_binning-curtiss             'Binning/Curtiss SV'                     VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+sv_dunning-hay                 'SV (Dunning-Hay)'                       VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+svp_binning-curtiss            'Binning/Curtiss SVP'                    VDZP Valence Double Zeta + Polarization
+svpd_dunning-hay               'SVP + Diffuse (Dunning-Hay)'            VDZPD Valence Double Zeta + Polarization + Diffuse
+svpdr                          'SVP + Diffuse + Rydberg'                VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg
+svp_dunning-hay                'SVP (Dunning-Hay)'                      VDZP Valence Double Zeta + Polarization on All Atoms
+svpr_dunning-hay               'SVP + Rydberg (Dunning-Hay)'            VDZP1R Valence Double Zeta + Polarization + Rydberg
+svr_dunning-hay                'SV + Rydberg (Dunning-Hay)'             VDZ1R Valence Double Zeta + Diffuse Rydberg Functions
+svrr_dunning-hay               'SV + Double Rydberg (Dunning-Hay)'      Valence Double Zeta + Double Rydberg Functions
+tzp                            'TZP'                                    All-electron triple zeta plus polarization functions.
+tzv_ahlrichs                   'Ahlrichs TZV'                           VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+tzvp                           'TZVP (DFT Orbital)'                     VTZP Valence Triple Zeta + Polarization designed for DFT
+ugbs                           'UGBS'                                   UGBS basis by de Castro and Jorge
+uncontracted_1_partridge       'Partridge Uncontracted 1'               1D UNCONTR Uncontracted (s,p) Sets (Smallest)
+uncontracted_2_partridge       'Partridge Uncontracted 2'               1D UNCONTR Uncontracted (s,p) Sets (Intermediate)
+uncontracted_3_partridge       'Partridge Uncontracted 3'               1D UNCONTR Uncontracted (s,p) Sets (Large)
+uncontracted_4_partridge       'Partridge Uncontracted 4'               1D UNCONTR Uncontracted (s,p) Sets (Large)
+vdz_ahlrichs                   'Ahlrichs VDZ'                           VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
+vdz_ecp_hay-wadt               'Hay-Wadt VDZ (n+1) ECP'                 VDZ Valence Double Zeta designed for an ECP
+vdz_sbkjc_ecp                  'SBKJC VDZ ECP'                          VDZ Valence Double Zeta designed for an ECP
+vtz_ahlrichs                   'Ahlrichs VTZ'                           VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+vtz_binning-curtiss            'Binning/Curtiss VTZ'                    VTZ Valence Triple Zeta: 3 Functions/valence AO
+vtz_gamess                     'GAMESS VTZ'                             VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+vtz_mclean-chandler            'McLean/Chandler VTZ'                    VTZ Valence Triple Zeta: 3 Functions/Valence AO
+vtzp_binning-curtiss           'Binning/Curtiss VTZP'                   VTZP Valence Triple Zeta + Polarization
+wachters+f                     'Wachters+f'                             VDZP Valence Double Zeta + Polarization on All Atoms
+
+# ; vim::nowrap

data/basis/3-21++g

@@ -0,0 +1,466 @@
+HYDROGEN
+S   2
+  1      5.4471780              0.1562850        
+  2      0.8245470              0.9046910        
+S   1
+  1      0.1831920              1.0000000        
+S   1
+  1      0.0360000              1.0000000
+
+LITHIUM
+S   3
+  1     36.8382000              0.0696686        
+  2      5.4817200              0.3813460        
+  3      1.1132700              0.6817020        
+S   2
+  1      0.5402050             -0.2631270
+  2      0.1022550              1.1433900
+P   2
+  1      0.5402050              0.1615460
+  2      0.1022550              0.9156630
+S   1
+  1      0.0285650              1.0000000
+P   1
+  1      0.0285650              1.0000000
+S   1
+  1      0.0074000              1.0000000
+P   1
+  1      0.0074000              1.0000000
+
+BERYLLIUM
+S   3
+  1     71.8876000              0.0644263        
+  2     10.7289000              0.3660960        
+  3      2.2220500              0.6959340        
+S   2
+  1      1.2954800             -0.4210640
+  2      0.2688810              1.2240700
+P   2
+  1      1.2954800              0.2051320
+  2      0.2688810              0.8825280
+S   1
+  1      0.0773500              1.0000000
+P   1
+  1      0.0773500              1.0000000
+S   1
+  1      0.0207000              1.0000000
+P   1
+  1      0.0207000              1.0000000
+
+BORON
+S   3
+  1    116.4340000              0.0629605        
+  2     17.4314000              0.3633040        
+  3      3.6801600              0.6972550        
+S   2
+  1      2.2818700             -0.3686620
+  2      0.4652480              1.1994400
+P   2
+  1      2.2818700              0.2311520
+  2      0.4652480              0.8667640
+S   1
+  1      0.1243280              1.0000000
+P   1
+  1      0.1243280              1.0000000
+S   1
+  1      0.0315000              1.0000000
+P   1
+  1      0.0315000              1.0000000
+
+CARBON
+S   3
+  1    172.2560000              0.0617669        
+  2     25.9109000              0.3587940        
+  3      5.5333500              0.7007130        
+S   2
+  1      3.6649800             -0.3958970
+  2      0.7705450              1.2158400
+P   2
+  1      3.6649800              0.2364600
+  2      0.7705450              0.8606190
+S   1
+  1      0.1958570              1.0000000
+P   1
+  1      0.1958570              1.0000000
+S   1
+  1      0.0438000              1.0000000
+P   1
+  1      0.0438000              1.0000000
+
+NITROGEN
+S   3
+  1    242.7660000              0.0598657        
+  2     36.4851000              0.3529550        
+  3      7.8144900              0.7065130        
+S   2
+  1      5.4252200             -0.4133010
+  2      1.1491500              1.2244200
+P   2
+  1      5.4252200              0.2379720
+  2      1.1491500              0.8589530
+S   1
+  1      0.2832050              1.0000000
+P   1
+  1      0.2832050              1.0000000
+S   1
+  1      0.0639000              1.0000000
+P   1
+  1      0.0639000              1.0000000
+
+OXYGEN
+S   3
+  1    322.0370000              0.0592394        
+  2     48.4308000              0.3515000        
+  3     10.4206000              0.7076580        
+S   2
+  1      7.4029400             -0.4044530
+  2      1.5762000              1.2215600
+P   2
+  1      7.4029400              0.2445860
+  2      1.5762000              0.8539550
+S   1
+  1      0.3736840              1.0000000
+P   1
+  1      0.3736840              1.0000000
+S   1
+  1      0.0845000              1.0000000
+P   1
+  1      0.0845000              1.0000000
+
+FLUORINE
+S   3
+  1    413.8010000              0.0585483        
+  2     62.2446000              0.3493080        
+  3     13.4340000              0.7096320        
+S   2
+  1      9.7775900             -0.4073270
+  2      2.0861700              1.2231400
+P   2
+  1      9.7775900              0.2466800
+  2      2.0861700              0.8523210
+S   1
+  1      0.4823830              1.0000000
+P   1
+  1      0.4823830              1.0000000
+S   1
+  1      0.1076000              1.0000000
+P   1
+  1      0.1076000              1.0000000
+
+NEON
+S   3
+  1    515.7240000              0.0581430        
+  2     77.6538000              0.3479510        
+  3     16.8136000              0.7107140        
+S   2
+  1     12.4830000             -0.4099220
+  2      2.6645100              1.2243100
+P   2
+  1     12.4830000              0.2474600
+  2      2.6645100              0.8517430
+S   1
+  1      0.6062500              1.0000000
+P   1
+  1      0.6062500              1.0000000
+S   1
+  1      0.1300000              1.0000000
+P   1
+  1      0.1300000              1.0000000
+
+SODIUM
+S   3
+  1    547.6130000              0.0674911        
+  2     82.0678000              0.3935050        
+  3     17.6917000              0.6656050        
+S   3
+  1     17.5407000             -0.1119370
+  2      3.7939800              0.2546540
+  3      0.9064410              0.8444170
+P   3
+  1     17.5407000              0.1282330
+  2      3.7939800              0.4715330
+  3      0.9064410              0.6042730
+S   2
+  1      0.5018240             -0.2196600
+  2      0.0609458              1.0891200
+P   2
+  1      0.5018240              0.0090665
+  2      0.0609458              0.9972020
+S   1
+  1      0.0244349              1.0000000
+P   1
+  1      0.0244349              1.0000000
+S   1
+  1      0.0076000              1.0000000
+P   1
+  1      0.0076000              1.0000000
+
+MAGNESIUM
+S   3
+  1    652.8410000              0.0675982        
+  2     98.3805000              0.3917780        
+  3     21.2996000              0.6666610        
+S   3
+  1     23.3727000             -0.1102460
+  2      5.1995300              0.1841190
+  3      1.3150800              0.8963990
+P   3
+  1     23.3727000              0.1210140
+  2      5.1995300              0.4628100
+  3      1.3150800              0.6069070
+S   2
+  1      0.6113490             -0.3611010
+  2      0.1418410              1.2150500
+P   2
+  1      0.6113490              0.0242633
+  2      0.1418410              0.9866730
+S   1
+  1      0.0464011              1.0000000
+P   1
+  1      0.0464011              1.0000000
+S   1
+  1      0.0146000              1.0000000
+P   1
+  1      0.0146000              1.0000000
+
+ALUMINUM
+S   3
+  1    775.7370000              0.0668347        
+  2    116.9520000              0.3890610        
+  3     25.3326000              0.6694680        
+S   3
+  1     29.4796000             -0.1079020
+  2      6.6331400              0.1462450
+  3      1.7267500              0.9237300
+P   3
+  1     29.4796000              0.1175740
+  2      6.6331400              0.4611740
+  3      1.7267500              0.6055350
+S   2
+  1      0.9461600             -0.3203270
+  2      0.2025060              1.1841200
+P   2
+  1      0.9461600              0.0519383
+  2      0.2025060              0.9726600
+S   1
+  1      0.0639088              1.0000000
+P   1
+  1      0.0639088              1.0000000
+S   1
+  1      0.0318000              1.0000000
+P   1
+  1      0.0318000              1.0000000
+
+SILICON
+S   3
+  1    910.6550000              0.0660823        
+  2    137.3360000              0.3862290        
+  3     29.7601000              0.6723800        
+S   3
+  1     36.6716000             -0.1045110
+  2      8.3172900              0.1074100
+  3      2.2164500              0.9514460
+P   3
+  1     36.6716000              0.1133550
+  2      8.3172900              0.4575780
+  3      2.2164500              0.6074270
+S   2
+  1      1.0791300             -0.3761080
+  2      0.3024220              1.2516500
+P   2
+  1      1.0791300              0.0671030
+  2      0.3024220              0.9568830
+S   1
+  1      0.0933392              1.0000000
+P   1
+  1      0.0933392              1.0000000
+S   1
+  1      0.0331000              1.0000000
+P   1
+  1      0.0331000              1.0000000
+
+PHOSPHORUS
+S   3
+  1   1054.9000000              0.0655410        
+  2    159.1950000              0.3840360        
+  3     34.5304000              0.6745410        
+S   3
+  1     44.2866000             -0.1021300
+  2     10.1019000              0.0815920
+  3      2.7399700              0.9697880
+P   3
+  1     44.2866000              0.1108510
+  2     10.1019000              0.4564950
+  3      2.7399700              0.6069360
+S   2
+  1      1.2186500             -0.3714950
+  2      0.3955460              1.2709900
+P   2
+  1      1.2186500              0.0915820
+  2      0.3955460              0.9349240
+S   1
+  1      0.1228110              1.0000000
+P   1
+  1      0.1228110              1.0000000
+S   1
+  1      0.0348000              1.0000000
+P   1
+  1      0.0348000              1.0000000
+
+SULFUR
+S   3
+  1   1210.6200000              0.0650070        
+  2    182.7470000              0.3820400        
+  3     39.6673000              0.6765450        
+S   3
+  1     52.2236000             -0.1003100
+  2     11.9629000              0.0650880
+  3      3.2891100              0.9814550
+P   3
+  1     52.2236000              0.1096460
+  2     11.9629000              0.4576490
+  3      3.2891100              0.6042610
+S   2
+  1      1.2238400             -0.2860890
+  2      0.4573030              1.2280600
+P   2
+  1      1.2238400              0.1647770
+  2      0.4573030              0.8708550
+S   1
+  1      0.1422690              1.0000000
+P   1
+  1      0.1422690              1.0000000
+S   1
+  1      0.0405000              1.0000000
+P   1
+  1      0.0405000              1.0000000
+
+CHLORINE
+S   3
+  1   1376.4000000              0.0645827        
+  2    207.8570000              0.3803630        
+  3     45.1554000              0.6781900        
+S   3
+  1     60.8014000             -0.0987639
+  2     13.9765000              0.0511338
+  3      3.8871000              0.9913370
+P   3
+  1     60.8014000              0.1085980
+  2     13.9765000              0.4586820
+  3      3.8871000              0.6019620
+S   2
+  1      1.3529900             -0.2224010
+  2      0.5269550              1.1825200
+P   2
+  1      1.3529900              0.2192160
+  2      0.5269550              0.8223210
+S   1
+  1      0.1667140              1.0000000
+P   1
+  1      0.1667140              1.0000000
+S   1
+  1      0.0483000              1.0000000
+P   1
+  1      0.0483000              1.0000000
+
+ARGON
+S   3
+  1   1553.7100000              0.0641707        
+  2    234.6780000              0.3787970        
+  3     51.0121000              0.6797520        
+S   3
+  1     70.0453000             -0.0974661
+  2     16.1473000              0.0390569
+  3      4.5349200              0.9999160
+P   3
+  1     70.0453000              0.1076190
+  2     16.1473000              0.4595760
+  3      4.5349200              0.6000410
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+  1      1.5420900             -0.1768660
+  2      0.6072670              1.1469000
+P   2
+  1      1.5420900              0.2556870
+  2      0.6072670              0.7898420
+S   1
+  1      0.1953730              1.0000000
+P   1
+  1      0.1953730              1.0000000
+S   1
+  1      0.0600000              1.0000000
+P   1
+  1      0.0600000              1.0000000
+
+POTASSIUM
+S   3
+  1   1721.1755000              0.0648747        
+  2    260.0163300              0.3808593        
+  3     56.6245540              0.6773681        
+S   3
+  1     71.5572000             -0.1093429
+  2     15.4389400              0.1130640
+  3      4.4745510              0.9462575
+P   3
+  1     71.5572000              0.1339654
+  2     15.4389400              0.5302673
+  3      4.4745510              0.5117992
+S   3
+  1      4.1212750             -0.2699730
+  2      1.1886210              0.3646323
+  3      0.3756740              0.8107533
+P   3
+  1      4.1212750              0.0199492
+  2      1.1886210              0.4340213
+  3      0.3756740              0.6453226
+S   2
+  1      0.2445770             -0.2688250
+  2      0.0389720              1.1289830
+P   2
+  1      0.2445770              0.0003081
+  2      0.0389720              0.9998787
+S   1
+  1      0.0160630              1.0000000
+P   1
+  1      0.0160630              1.0000000
+S   1
+  1      0.0047000              1.0000000
+P   1
+  1      0.0047000              1.0000000
+
+CALCIUM
+S   3
+  1   1915.4348000              0.0646240        
+  2    289.5332400              0.3798380        
+  3     63.1063520              0.6783290        
+S   3
+  1     80.3974400             -0.1093030
+  2     17.3307500              0.1089000
+  3      5.0836240              0.9492770
+P   3
+  1     80.3974400              0.1354330
+  2     17.3307500              0.5372220
+  3      5.0836240              0.5018040
+S   3
+  1      4.7822290             -0.2816070
+  2      1.4625580              0.3410510
+  3      0.4792230              0.8381040
+P   3
+  1      4.7822290              0.0190090
+  2      1.4625580              0.4360380
+  3      0.4792230              0.6386710
+S   2
+  1      0.4396820             -0.2697050
+  2      0.0591300              1.1132930
+P   2
+  1      0.4396820              0.0003080
+  2      0.0591300              0.9998960
+S   1
+  1      0.0238970              1.0000000
+P   1
+  1      0.0238970              1.0000000
+S   1
+  1      0.0071000              1.0000000
+P   1
+  1      0.0071000              1.0000000
+
+

data/basis/3-21++g_star

@@ -0,0 +1,241 @@
+SODIUM
+S   3
+  1    547.6130000              0.0674911        
+  2     82.0678000              0.3935050        
+  3     17.6917000              0.6656050        
+S   3
+  1     17.5407000             -0.1119370
+  2      3.7939800              0.2546540
+  3      0.9064410              0.8444170
+P   3
+  1     17.5407000              0.1282330
+  2      3.7939800              0.4715330
+  3      0.9064410              0.6042730
+S   2
+  1      0.5018240             -0.2196600
+  2      0.0609458              1.0891200
+P   2
+  1      0.5018240              0.0090665
+  2      0.0609458              0.9972020
+S   1
+  1      0.0244349              1.0000000
+P   1
+  1      0.0244349              1.0000000
+S   1
+  1      0.0076000              1.0000000
+P   1
+  1      0.0076000              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+MAGNESIUM
+S   3
+  1    652.8410000              0.0675982        
+  2     98.3805000              0.3917780        
+  3     21.2996000              0.6666610        
+S   3
+  1     23.3727000             -0.1102460
+  2      5.1995300              0.1841190
+  3      1.3150800              0.8963990
+P   3
+  1     23.3727000              0.1210140
+  2      5.1995300              0.4628100
+  3      1.3150800              0.6069070
+S   2
+  1      0.6113490             -0.3611010
+  2      0.1418410              1.2150500
+P   2
+  1      0.6113490              0.0242633
+  2      0.1418410              0.9866730
+S   1
+  1      0.0464011              1.0000000
+P   1
+  1      0.0464011              1.0000000
+S   1
+  1      0.0146000              1.0000000
+P   1
+  1      0.0146000              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+ALUMINUM
+S   3
+  1    775.7370000              0.0668347        
+  2    116.9520000              0.3890610        
+  3     25.3326000              0.6694680        
+S   3
+  1     29.4796000             -0.1079020
+  2      6.6331400              0.1462450
+  3      1.7267500              0.9237300
+P   3
+  1     29.4796000              0.1175740
+  2      6.6331400              0.4611740
+  3      1.7267500              0.6055350
+S   2
+  1      0.9461600             -0.3203270
+  2      0.2025060              1.1841200
+P   2
+  1      0.9461600              0.0519383
+  2      0.2025060              0.9726600
+S   1
+  1      0.0639088              1.0000000
+P   1
+  1      0.0639088              1.0000000
+S   1
+  1      0.0318000              1.0000000
+P   1
+  1      0.0318000              1.0000000
+D   1
+  1      0.3250000              1.0000000
+
+SILICON
+S   3
+  1    910.6550000              0.0660823        
+  2    137.3360000              0.3862290        
+  3     29.7601000              0.6723800        
+S   3
+  1     36.6716000             -0.1045110
+  2      8.3172900              0.1074100
+  3      2.2164500              0.9514460
+P   3
+  1     36.6716000              0.1133550
+  2      8.3172900              0.4575780
+  3      2.2164500              0.6074270
+S   2
+  1      1.0791300             -0.3761080
+  2      0.3024220              1.2516500
+P   2
+  1      1.0791300              0.0671030
+  2      0.3024220              0.9568830
+S   1
+  1      0.0933392              1.0000000
+P   1
+  1      0.0933392              1.0000000
+S   1
+  1      0.0331000              1.0000000
+P   1
+  1      0.0331000              1.0000000
+D   1
+  1      0.4500000              1.0000000
+
+PHOSPHORUS
+S   3
+  1   1054.9000000              0.0655410        
+  2    159.1950000              0.3840360        
+  3     34.5304000              0.6745410        
+S   3
+  1     44.2866000             -0.1021300
+  2     10.1019000              0.0815920
+  3      2.7399700              0.9697880
+P   3
+  1     44.2866000              0.1108510
+  2     10.1019000              0.4564950
+  3      2.7399700              0.6069360
+S   2
+  1      1.2186500             -0.3714950
+  2      0.3955460              1.2709900
+P   2
+  1      1.2186500              0.0915820
+  2      0.3955460              0.9349240
+S   1
+  1      0.1228110              1.0000000
+P   1
+  1      0.1228110              1.0000000
+S   1
+  1      0.0348000              1.0000000
+P   1
+  1      0.0348000              1.0000000
+D   1
+  1      0.5500000              1.0000000
+
+SULFUR
+S   3
+  1   1210.6200000              0.0650070        
+  2    182.7470000              0.3820400        
+  3     39.6673000              0.6765450        
+S   3
+  1     52.2236000             -0.1003100
+  2     11.9629000              0.0650880
+  3      3.2891100              0.9814550
+P   3
+  1     52.2236000              0.1096460
+  2     11.9629000              0.4576490
+  3      3.2891100              0.6042610
+S   2
+  1      1.2238400             -0.2860890
+  2      0.4573030              1.2280600
+P   2
+  1      1.2238400              0.1647770
+  2      0.4573030              0.8708550
+S   1
+  1      0.1422690              1.0000000
+P   1
+  1      0.1422690              1.0000000
+S   1
+  1      0.0405000              1.0000000
+P   1
+  1      0.0405000              1.0000000
+D   1
+  1      0.6500000              1.0000000
+
+CHLORINE
+S   3
+  1   1376.4000000              0.0645827        
+  2    207.8570000              0.3803630        
+  3     45.1554000              0.6781900        
+S   3
+  1     60.8014000             -0.0987639
+  2     13.9765000              0.0511338
+  3      3.8871000              0.9913370
+P   3
+  1     60.8014000              0.1085980
+  2     13.9765000              0.4586820
+  3      3.8871000              0.6019620
+S   2
+  1      1.3529900             -0.2224010
+  2      0.5269550              1.1825200
+P   2
+  1      1.3529900              0.2192160
+  2      0.5269550              0.8223210
+S   1
+  1      0.1667140              1.0000000
+P   1
+  1      0.1667140              1.0000000
+S   1
+  1      0.0483000              1.0000000
+P   1
+  1      0.0483000              1.0000000
+D   1
+  1      0.7500000              1.0000000
+
+ARGON
+S   3
+  1   1553.7100000              0.0641707        
+  2    234.6780000              0.3787970        
+  3     51.0121000              0.6797520        
+S   3
+  1     70.0453000             -0.0974661
+  2     16.1473000              0.0390569
+  3      4.5349200              0.9999160
+P   3
+  1     70.0453000              0.1076190
+  2     16.1473000              0.4595760
+  3      4.5349200              0.6000410
+S   2
+  1      1.5420900             -0.1768660
+  2      0.6072670              1.1469000
+P   2
+  1      1.5420900              0.2556870
+  2      0.6072670              0.7898420
+S   1
+  1      0.1953730              1.0000000
+P   1
+  1      0.1953730              1.0000000
+S   1
+  1      0.0600000              1.0000000
+P   1
+  1      0.0600000              1.0000000
+D   1
+  1      0.8500000              1.0000000
+
+

data/basis/3-21g_star

@@ -0,0 +1,209 @@
+SODIUM
+S   3
+  1    547.6130000              0.0674911        
+  2     82.0678000              0.3935050        
+  3     17.6917000              0.6656050        
+S   3
+  1     17.5407000             -0.1119370
+  2      3.7939800              0.2546540
+  3      0.9064410              0.8444170
+P   3
+  1     17.5407000              0.1282330
+  2      3.7939800              0.4715330
+  3      0.9064410              0.6042730
+S   2
+  1      0.5018240             -0.2196600
+  2      0.0609458              1.0891200
+P   2
+  1      0.5018240              0.0090665
+  2      0.0609458              0.9972020
+S   1
+  1      0.0244349              1.0000000
+P   1
+  1      0.0244349              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+MAGNESIUM
+S   3
+  1    652.8410000              0.0675982        
+  2     98.3805000              0.3917780        
+  3     21.2996000              0.6666610        
+S   3
+  1     23.3727000             -0.1102460
+  2      5.1995300              0.1841190
+  3      1.3150800              0.8963990
+P   3
+  1     23.3727000              0.1210140
+  2      5.1995300              0.4628100
+  3      1.3150800              0.6069070
+S   2
+  1      0.6113490             -0.3611010
+  2      0.1418410              1.2150500
+P   2
+  1      0.6113490              0.0242633
+  2      0.1418410              0.9866730
+S   1
+  1      0.0464011              1.0000000
+P   1
+  1      0.0464011              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+ALUMINUM
+S   3
+  1    775.7370000              0.0668347        
+  2    116.9520000              0.3890610        
+  3     25.3326000              0.6694680        
+S   3
+  1     29.4796000             -0.1079020
+  2      6.6331400              0.1462450
+  3      1.7267500              0.9237300
+P   3
+  1     29.4796000              0.1175740
+  2      6.6331400              0.4611740
+  3      1.7267500              0.6055350
+S   2
+  1      0.9461600             -0.3203270
+  2      0.2025060              1.1841200
+P   2
+  1      0.9461600              0.0519383
+  2      0.2025060              0.9726600
+S   1
+  1      0.0639088              1.0000000
+P   1
+  1      0.0639088              1.0000000
+D   1
+  1      0.3250000              1.0000000
+
+SILICON
+S   3
+  1    910.6550000              0.0660823        
+  2    137.3360000              0.3862290        
+  3     29.7601000              0.6723800        
+S   3
+  1     36.6716000             -0.1045110
+  2      8.3172900              0.1074100
+  3      2.2164500              0.9514460
+P   3
+  1     36.6716000              0.1133550
+  2      8.3172900              0.4575780
+  3      2.2164500              0.6074270
+S   2
+  1      1.0791300             -0.3761080
+  2      0.3024220              1.2516500
+P   2
+  1      1.0791300              0.0671030
+  2      0.3024220              0.9568830
+S   1
+  1      0.0933392              1.0000000
+P   1
+  1      0.0933392              1.0000000
+D   1
+  1      0.4500000              1.0000000
+
+PHOSPHORUS
+S   3
+  1   1054.9000000              0.0655410        
+  2    159.1950000              0.3840360        
+  3     34.5304000              0.6745410        
+S   3
+  1     44.2866000             -0.1021300
+  2     10.1019000              0.0815920
+  3      2.7399700              0.9697880
+P   3
+  1     44.2866000              0.1108510
+  2     10.1019000              0.4564950
+  3      2.7399700              0.6069360
+S   2
+  1      1.2186500             -0.3714950
+  2      0.3955460              1.2709900
+P   2
+  1      1.2186500              0.0915820
+  2      0.3955460              0.9349240
+S   1
+  1      0.1228110              1.0000000
+P   1
+  1      0.1228110              1.0000000
+D   1
+  1      0.5500000              1.0000000
+
+SULFUR
+S   3
+  1   1210.6200000              0.0650070        
+  2    182.7470000              0.3820400        
+  3     39.6673000              0.6765450        
+S   3
+  1     52.2236000             -0.1003100
+  2     11.9629000              0.0650880
+  3      3.2891100              0.9814550
+P   3
+  1     52.2236000              0.1096460
+  2     11.9629000              0.4576490
+  3      3.2891100              0.6042610
+S   2
+  1      1.2238400             -0.2860890
+  2      0.4573030              1.2280600
+P   2
+  1      1.2238400              0.1647770
+  2      0.4573030              0.8708550
+S   1
+  1      0.1422690              1.0000000
+P   1
+  1      0.1422690              1.0000000
+D   1
+  1      0.6500000              1.0000000
+
+CHLORINE
+S   3
+  1   1376.4000000              0.0645827        
+  2    207.8570000              0.3803630        
+  3     45.1554000              0.6781900        
+S   3
+  1     60.8014000             -0.0987639
+  2     13.9765000              0.0511338
+  3      3.8871000              0.9913370
+P   3
+  1     60.8014000              0.1085980
+  2     13.9765000              0.4586820
+  3      3.8871000              0.6019620
+S   2
+  1      1.3529900             -0.2224010
+  2      0.5269550              1.1825200
+P   2
+  1      1.3529900              0.2192160
+  2      0.5269550              0.8223210
+S   1
+  1      0.1667140              1.0000000
+P   1
+  1      0.1667140              1.0000000
+D   1
+  1      0.7500000              1.0000000
+
+ARGON
+S   3
+  1   1553.7100000              0.0641707        
+  2    234.6780000              0.3787970        
+  3     51.0121000              0.6797520        
+S   3
+  1     70.0453000             -0.0974661
+  2     16.1473000              0.0390569
+  3      4.5349200              0.9999160
+P   3
+  1     70.0453000              0.1076190
+  2     16.1473000              0.4595760
+  3      4.5349200              0.6000410
+S   2
+  1      1.5420900             -0.1768660
+  2      0.6072670              1.1469000
+P   2
+  1      1.5420900              0.2556870
+  2      0.6072670              0.7898420
+S   1
+  1      0.1953730              1.0000000
+P   1
+  1      0.1953730              1.0000000
+D   1
+  1      0.8500000              1.0000000
+
+

data/basis/3-21gsp

@@ -0,0 +1,335 @@
+HYDROGEN
+S   2
+  1      4.50036231             0.15631167       
+  2      0.68128924             0.90466909       
+S   1
+  1      0.15137639             1.0000000
+
+HELIUM
+S   2
+  1     13.62310172             0.17525420       
+  2      1.99894370             0.89346310       
+S   1
+  1      0.38294258             1.0000000
+
+LITHIUM
+S   3
+  1    261.70980712             0.02718392       
+  2     39.38599444             0.19946919       
+  3      8.90009112             0.84471834       
+S   2
+  1      2.4055052              0.5668080
+  2      0.7056404              0.4969321
+P   2
+  1      2.4055052             -0.0003168
+  2      0.7056404              1.0002034
+S   1
+  1      0.0477987              1.0000000
+P   1
+  1      0.0477987              1.0000000
+
+BERYLLIUM
+S   3
+  1    503.79744442             0.02656239       
+  2     75.82361701             0.19608914       
+  3     17.18781371             0.84744314       
+S   2
+  1      4.7133022              0.5525236
+  2      1.4188020              0.5089785
+P   2
+  1      4.7133022             -0.0093932
+  2      1.4188020              1.0061113
+S   1
+  1      0.1045489              1.0000000
+P   1
+  1      0.1045489              1.0000000
+
+BORON
+S   3
+  1    338.23459961             0.03374414       
+  2     50.98058060             0.23775108       
+  3     11.39060370             0.81212145       
+S   2
+  1      0.5671686              0.2264994
+  2      0.1423699              0.8250854
+P   2
+  1      0.5671686              0.4391700
+  2      0.1423699              0.6809589
+S   1
+  1      3.0318278              1.0000000
+P   1
+  1      3.0318278              1.0000000
+
+CARBON
+S   3
+  1    499.24042249             0.03330322       
+  2     75.25419194             0.23617745       
+  3     16.86538669             0.81336259       
+S   2
+  1      0.8973948              0.2400857
+  2      0.2174677              0.8160376
+P   2
+  1      0.8973948              0.4621468
+  2      0.2174677              0.6652910
+S   1
+  1      4.5266045              1.0000000
+P   1
+  1      4.5266045              1.0000000
+
+NITROGEN
+S   3
+  1    693.92431602             0.03294106       
+  2    104.60302038             0.23480293       
+  3     23.49023698             0.81448223       
+S   2
+  1      1.2906896              0.2487678
+  2      0.3074229              0.8099703
+P   2
+  1      1.2906896              0.4766938
+  2      0.3074229              0.6545521
+S   1
+  1      6.3345667              1.0000000
+P   1
+  1      6.3345667              1.0000000
+
+OXYGEN
+S   3
+  1    910.10034975             0.03280967       
+  2    137.19711335             0.23422391       
+  3     30.85279077             0.81490980       
+S   2
+  1      1.7288589              0.2738966
+  2      0.3995477              0.7911244
+P   2
+  1      1.7288589              0.4815575
+  2      0.3995477              0.6544786
+S   1
+  1      8.3506598              1.0000000
+P   1
+  1      8.3506598              1.0000000
+
+FLUORINE
+S   3
+  1   1162.26781448             0.03263225       
+  2    175.21411023             0.23347259       
+  3     39.44340117             0.81551836       
+S   2
+  1      0.5074697              0.7810006
+  2      2.2356275              0.2875295
+P   2
+  1      0.5074697              0.6514899
+  2      2.2356275              0.4876855
+S   1
+  1     10.6990817              1.0000000
+P   1
+  1     10.6990817              1.0000000
+
+NEON
+S   3
+  1   1451.46006052             0.03243674       
+  2    218.80907282             0.23265762       
+  3     49.29660639             0.81620225       
+S   2
+  1      0.6313923              0.7759737
+  2      2.8144747              0.2945506
+P   2
+  1      0.6313923              0.6484726
+  2      2.8144747              0.4928525
+S   1
+  1     13.3889540              1.0000000
+P   1
+  1     13.3889540              1.0000000
+
+SODIUM
+S   3
+  1   7320.01017255             0.02330366       
+  2   1099.21475690             0.17562017       
+  3    248.47102766             0.86488331       
+S   3
+  1     68.1051728              0.3540283
+  2     20.8661276              0.5735751
+  3      6.4946014              0.1673502
+P   3
+  1     68.1051728              0.0462077
+  2     20.8661276              0.2134710
+  3      6.4946014              0.8276304
+S   2
+  1      2.0250827              0.5518979
+  2      0.6063515              0.5101106
+P   2
+  1      2.0250827              0.6104457
+  2      0.6063515              0.4887760
+S   1
+  1      0.0420443              1.0000000
+P   1
+  1      0.0420443              1.0000000
+
+MAGNESIUM
+S   3
+  1   9468.12001271             0.02306231       
+  2   1421.53310401             0.17358024       
+  3    321.28960847             0.86656933       
+S   3
+  1     88.0806445              0.3278306
+  2     27.0170116              0.5707361
+  3      8.5871857              0.1985993
+P   3
+  1     88.0806445              0.0456736
+  2     27.0170116              0.2108545
+  3      8.5871857              0.8281090
+S   2
+  1      2.7439323              0.4841054
+  2      0.8579011              0.5735537
+P   2
+  1      2.7439323              0.6090629
+  2      0.8579011              0.4838957
+S   1
+  1      0.0720620              1.0000000
+P   1
+  1      0.0720620              1.0000000
+
+ALUMINUM
+S   3
+  1  11793.72923854             0.02289401       
+  2   1770.45604036             0.17213922       
+  3    400.06339907             0.86776492       
+S   3
+  1    109.6400702              0.3105346
+  2     33.6478488              0.5666240
+  3     10.8373747              0.2211995
+P   3
+  1    109.6400702              0.0451815
+  2     33.6478488              0.2092805
+  3     10.8373747              0.8284277
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+  1      3.5254310              0.4406920
+  2      1.1426148              0.6125828
+P   2
+  1      3.5254310              0.6117759
+  2      1.1426148              0.4758892
+S   1
+  1      0.1132940              1.0000000
+P   1
+  1      0.1132940              1.0000000
+
+SILICON
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+  1  13955.62828382             0.02280973       
+  2   2094.81304780             0.17143469       
+  3    473.12990622             0.86836878       
+S   3
+  1    129.4740398              0.3061627
+  2     39.6916235              0.5663350
+  3     12.8265855              0.2259984
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+  1    129.4740398              0.0228097
+  2     39.6916235              0.2097172
+  3     12.8265855              0.8279136
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+  1      4.2220107              0.4376679
+  2      1.4174756              0.6125188
+P   2
+  1      4.2220107              0.6281427
+  2      1.4174756              0.4536954
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+  1      0.1638884              1.0000000
+P   1
+  1      0.1638884              1.0000000
+
+PHOSPHORUS
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+  1  15151.94544206             0.02286522       
+  2   2274.34114677             0.17211413       
+  3    513.08292993             0.86787870       
+S   3
+  1    139.8203604              0.3270060
+  2     42.6622982              0.5743894
+  3     13.5916282              0.1952971
+P   3
+  1    139.8203604              0.0228652
+  2     42.6622982              0.2145737
+  3     13.5916282              0.8251566
+S   2
+  1      4.4731734              0.5288481
+  2      1.5583886              0.5196746
+P   2
+  1      4.4731734              0.6843779
+  2      1.5583886              0.3881232
+S   1
+  1      0.2203438              1.0000000
+P   1
+  1      0.2203438              1.0000000
+
+SULFUR
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+  1  12715.98885260             0.02351515       
+  2   1909.10567091             0.17838697       
+  3    429.10047704             0.86294128       
+S   3
+  1    115.2856604              0.4539866
+  2     34.5442995              0.5613456
+  3     10.4321074              0.0647941
+P   3
+  1    115.2856604              0.0508694
+  2     34.5442995              0.2501660
+  3     10.4321074              0.7988686
+S   2
+  1      0.7834588              0.1604044
+  2      0.2143250              0.8748423
+P   2
+  1      0.7834588              0.3429796
+  2      0.2143250              0.7527595
+S   1
+  1      3.2298061              1.0000000
+P   1
+  1      3.2298061              1.0000000
+
+CHLORINE
+S   3
+  1  14500.35608106             0.02344138       
+  2   2176.80649430             0.17792925       
+  3    488.98549689             0.86335580       
+S   3
+  1    131.1386603              0.4530395
+  2     39.2194217              0.5631736
+  3     11.8894499              0.0636309
+P   3
+  1    131.1386603              0.0509077
+  2     39.2194217              0.2500132
+  3     11.8894499              0.7986268
+S   2
+  1      0.8699623              0.2313082
+  2      0.2462718              0.8137426
+P   2
+  1      0.8699623              0.3970012
+  2      0.2462718              0.7022388
+S   1
+  1      3.7221385              1.0000000
+P   1
+  1      3.7221385              1.0000000
+
+ARGON
+S   3
+  1  16573.92190582             0.02334667       
+  2   2487.85495144             0.17728956       
+  3    558.59858877             0.86391334       
+S   3
+  1    149.6098098              0.4474468
+  2     44.6949256              0.5662798
+  3     13.6070650              0.0667210
+P   3
+  1    149.6098098              0.0505754
+  2     44.6949256              0.2494461
+  3     13.6070650              0.7988248
+S   2
+  1      1.0080542              0.2633373
+  2      0.2877699              0.7855456
+P   2
+  1      1.0080542              0.4261746
+  2      0.2877699              0.6751394
+S   1
+  1      4.3095468              1.0000000
+P   1
+  1      4.3095468              1.0000000
+
+

data/basis/4-22gsp

@@ -0,0 +1,401 @@
+HYDROGEN
+S   2
+  1     13.01072961             0.13140985       
+  2      1.96226117             0.92113973       
+S   2
+  1      0.44453873             0.52276833       
+  2      0.12194975             0.54767537
+
+HELIUM
+S   2
+  1     38.35494849             0.14069699       
+  2      5.76890973             0.91521787       
+S   2
+  1      1.23994099             0.51813571       
+  2      0.29757820             0.56557984
+
+LITHIUM
+S   4
+  1      6.22125269             0.78078507       
+  2     22.26326619             0.24241842       
+  3     97.91236393             0.05071977       
+  4    651.92839884             0.00665110       
+S   2
+  1      0.6332111              0.4493916
+  2      1.9317406              0.6032110
+P   2
+  1      0.6332111              0.9782011
+  2      1.9317406              0.0311949
+S   2
+  1      0.0724516              0.5053142
+  2      0.0281069              0.5343244
+P   2
+  1      0.0724516              0.5607442
+  2      0.0281069              0.5041073
+
+BERYLLIUM
+S   4
+  1   1281.42397277             0.00638749       
+  2    192.45605825             0.04892235       
+  3     43.77835437             0.23614153       
+  4     12.28075755             0.78695107       
+S   2
+  1      3.8605221              0.5829254
+  2      1.2886152              0.4686491
+P   2
+  1      3.8605221              0.0490595
+  2      1.2886152              0.9651129
+S   2
+  1      0.1803211              0.4747599
+  2      0.0590865              0.5785516
+P   2
+  1      0.1803211              0.6556898
+  2      0.0590865              0.4276269
+
+BORON
+S   4
+  1     14.79897262             0.77662984       
+  2     53.13843475             0.24686659       
+  3    233.85790611             0.05163985       
+  4   1556.51868555             0.00681146       
+S   2
+  1      4.5729469              0.7318617
+  2      1.4651351              0.3145084
+P   2
+  1      4.5729469              0.2130000
+  2      1.4651351              0.8427725
+S   2
+  1      0.3951872              0.4119663
+  2      0.1115842              0.6519406
+P   2
+  1      0.3951872              0.5213535
+  2      0.1115842              0.5875077
+
+CARBON
+S   4
+  1   2324.66403640             0.00663675       
+  2    349.22183834             0.05032142       
+  3     79.30064261             0.24296909       
+  4     22.00625885             0.78100128       
+S   2
+  1      2.0355583              0.2977252
+  2      6.7042043              0.7508876
+P   2
+  1      2.0355583              0.8331265
+  2      6.7042043              0.2307614
+S   2
+  1      0.1660944              0.6202031
+  2      0.5944799              0.4464955
+P   2
+  1      0.1660944              0.5650697
+  2      0.5944799              0.5457846
+
+NITROGEN
+S   4
+  1   3386.19941553             0.00641147       
+  2    508.59363913             0.04868181       
+  3    115.40912068             0.23762421       
+  4     31.91269701             0.78678387       
+S   2
+  1      2.8366964              0.3040602
+  2      9.6071525              0.7472116
+P   2
+  1      2.8366964              0.8351146
+  2      9.6071525              0.2312800
+S   2
+  1      0.2325638              0.6084392
+  2      0.8408824              0.4597622
+P   2
+  1      0.2325638              0.5526279
+  2      0.8408824              0.5597836
+
+OXYGEN
+S   4
+  1   4530.85789482             0.00629477       
+  2    680.44844407             0.04781525       
+  3    154.30182625             0.23478343       
+  4     42.51652760             0.78995730       
+S   2
+  1     12.6632599              0.7578720
+  2      3.6103608              0.2949348
+P   2
+  1     12.6632599              0.2311675
+  2      3.6103608              0.8382198
+S   2
+  1      1.0750598              0.5134954
+  2      0.2913296              0.5580519
+P   2
+  1      1.0750598              0.5643707
+  2      0.2913296              0.5510987
+
+FLUORINE
+S   4
+  1   5968.40531277             0.00615808       
+  2    896.22492628             0.04681854       
+  3    203.09522485             0.23139253       
+  4     55.77547708             0.79364873       
+S   2
+  1      4.6027811              0.2970974
+  2     16.4624365              0.7573727
+P   2
+  1      4.6027811              0.8412919
+  2     16.4624365              0.2293523
+S   2
+  1      0.3637554              0.5353187
+  2      1.3640929              0.5379498
+P   2
+  1      0.3637554              0.5474636
+  2      1.3640929              0.5704022
+
+NEON
+S   4
+  1   7685.45939082             0.79717471       
+  2   1153.90851265             0.22813533       
+  3    261.31379877             0.04587396       
+  4     71.53455115             0.00602839       
+S   2
+  1     20.9439475              0.7532955
+  2      5.7822049              0.3027628
+P   2
+  1     20.9439475              0.2271806
+  2      5.7822049              0.8440254
+S   2
+  1      1.7042004              0.5484446
+  2      0.4490377              0.5259749
+P   2
+  1      1.7042004              0.5753751
+  2      0.4490377              0.5442607
+
+SODIUM
+S   4
+  1  59005.87155763             0.00473939       
+  2   8843.17387951             0.03779888       
+  3   2008.73059640             0.19013983       
+  4    561.94736148             0.83239318       
+S   4
+  1    176.5722672              0.1226989
+  2     60.1103246              0.3167733
+  3     21.9587185              0.4707106
+  4      8.2902129              0.2096890
+P   4
+  1    176.5722672              0.0136228
+  2     60.1103246              0.0559976
+  3     21.9587185              0.2458706
+  4      8.2902129              0.7716632
+S   3
+  1      3.1369111              0.1587859
+  2      1.1623525              0.7083180
+  3      0.4171313              0.1868763
+P   3
+  1      3.1369111              0.4099224
+  2      1.1623525              0.4832793
+  3      0.4171313              0.2477755
+S   1
+  1      0.0416068              1.0000000
+P   1
+  1      0.0416068              1.0000000
+
+MAGNESIUM
+S   4
+  1  72842.35243521             0.00470575       
+  2  10916.45507428             0.03764326       
+  3   2479.23513566             0.18879433       
+  4    692.83977420             0.83367701       
+S   4
+  1    217.0903788              0.1188871
+  2     73.6784602              0.3113488
+  3     26.8830790              0.4717284
+  4     10.1758059              0.2178335
+P   4
+  1    217.0903788              0.0133111
+  2     73.6784602              0.0555474
+  3     26.8830790              0.2461046
+  4     10.1758059              0.7715388
+S   3
+  1      3.8880574              0.1453501
+  2      1.4842146              0.7266953
+  3      0.5645307              0.1744478
+P   3
+  1      3.8880574              0.4284675
+  2      1.4842146              0.4810072
+  3      0.5645307              0.2179877
+S   1
+  1      0.0708322              1.0000000
+P   1
+  1      0.0708322              1.0000000
+
+ALUMINUM
+S   4
+  1  62847.68542369             0.00475706       
+  2   9420.16948493             0.03784895       
+  3   2138.10104481             0.19058192       
+  4    595.28581279             0.83227640       
+S   4
+  1    184.4777021              0.1703426
+  2     61.5733733              0.4072904
+  3     22.1491792              0.4473109
+  4      7.8443532              0.0886034
+P   4
+  1    184.4777021              0.0148341
+  2     61.5733733              0.0588009
+  3     22.1491792              0.2651506
+  4      7.8443532              0.7596923
+S   2
+  1      2.8455438              0.5718592
+  2      1.0270284              0.4732452
+P   2
+  1      2.8455438              0.6363301
+  2      1.0270284              0.4352139
+S   2
+  1      0.1999730              0.4559291
+  2      0.0642240              0.5986403
+P   2
+  1      0.1999730              0.4834448
+  2      0.0642240              0.6057942
+
+SILICON
+S   4
+  1  77268.41073923             0.00471727       
+  2  11581.04064378             0.03765241       
+  3   2628.14424648             0.18908175       
+  4    731.10993167             0.83369708       
+S   4
+  1    226.1265206              0.1610288
+  2     75.3450220              0.3941669
+  3     27.0908642              0.4578323
+  4      9.6842061              0.1016937
+P   4
+  1    226.1265206              0.0143163
+  2     75.3450220              0.0581309
+  3     27.0908642              0.2628431
+  4      9.6842061              0.7612441
+S   2
+  1      3.5630530              0.5334106
+  2      1.3210938              0.5098776
+P   2
+  1      3.5630530              0.6397580
+  2      1.3210938              0.4280609
+S   2
+  1      0.2954805              0.4421500
+  2      0.0929931              0.6137126
+P   2
+  1      0.2954805              0.5146211
+  2      0.0929931              0.5784446
+
+PHOSPHORUS
+S   4
+  1  92357.70879877             0.00468580       
+  2  13842.04110935             0.03749475       
+  3   3140.72424901             0.18789116       
+  4    872.93283981             0.83483671       
+S   4
+  1    269.4195861              0.1551819
+  2     89.5849593              0.3860613
+  3     32.1873117              0.4639498
+  4     11.5763431              0.1101390
+P   4
+  1    269.4195861              0.0139519
+  2     89.5849593              0.0577296
+  3     32.1873117              0.2615857
+  4     11.5763431              0.7620385
+S   2
+  1      4.3027893              0.5134948
+  2      1.6297293              0.5280782
+P   2
+  1      4.3027893              0.6477859
+  2      1.6297293              0.4168122
+S   2
+  1      0.4006409              0.4350584
+  2      0.1255322              0.6209085
+P   2
+  1      0.4006409              0.5381355
+  2      0.1255322              0.5559010
+
+SULFUR
+S   4
+  1 105207.77721164             0.00466626       
+  2  15767.60700913             0.03738270       
+  3   3576.84913332             0.18716417       
+  4    992.96958124             0.83557729       
+S   4
+  1    305.5446294              0.1563136
+  2    101.2488590              0.3900735
+  3     36.3191855              0.4627498
+  4     13.0656717              0.1057229
+P   4
+  1    305.5446294              0.0138950
+  2    101.2488590              0.0581229
+  3     36.3191855              0.2632335
+  4     13.0656717              0.7604021
+S   2
+  1      4.8771489              0.5422624
+  2      1.8794445              0.4978607
+P   2
+  1      4.8771489              0.6744959
+  2      1.8794445              0.3860830
+S   2
+  1      0.4998451              0.4784587
+  2      0.1519600              0.5816080
+P   2
+  1      0.4998451              0.5649462
+  2      0.1519600              0.5333847
+
+CHLORINE
+S   4
+  1 117980.86046310             0.00465032       
+  2  17681.61590091             0.03728028       
+  3   4010.11959383             0.18659505       
+  4   1111.87202959             0.83618135       
+S   4
+  1    341.0574740              0.1588526
+  2    112.6038045              0.3965106
+  3     40.3147357              0.4599213
+  4     14.4871015              0.0989003
+P   4
+  1    341.0574740              0.0138855
+  2    112.6038045              0.0586718
+  3     40.3147357              0.2651769
+  4     14.4871015              0.7585583
+S   2
+  1      5.4173765              0.5836808
+  2      2.1070388              0.4551476
+P   2
+  1      5.4173765              0.7052671
+  2      2.1070388              0.3515798
+S   2
+  1      0.6031114              0.5091668
+  2      0.1819077              0.5521544
+P   2
+  1      0.6031114              0.5920643
+  2      0.1819077              0.5068226
+
+ARGON
+S   4
+  1 131046.47324332             0.00463624       
+  2  19639.52538669             0.03718266       
+  3   4453.13641931             0.18611062       
+  4   1233.16552904             0.83671117       
+S   4
+  1    377.0737869              0.1619051
+  2    124.0361793              0.4037553
+  3     44.3153241              0.4562757
+  4     15.9007400              0.0914914
+P   4
+  1    377.0737869              0.0138856
+  2    124.0361793              0.0592987
+  3     44.3153241              0.2670314
+  4     15.9007400              0.7567962
+S   2
+  1      5.9481629              0.6304498
+  2      2.3138920              0.4070714
+P   2
+  1      5.9481629              0.7371651
+  2      2.3138920              0.3163721
+S   2
+  1      0.7074051              0.4777357
+  2      0.2141649              0.5248880
+P   2
+  1      0.7074051              0.6193969
+  2      0.2141649              0.5361868
+
+

data/basis/4-31g

@@ -0,0 +1,254 @@
+HYDROGEN
+S   3
+  1     18.7311370              0.0334946        
+  2      2.8253944              0.2347269        
+  3      0.6401217              0.8137573        
+S   1
+  1      0.1612778              1.0000000
+
+HELIUM
+S   3
+  1     38.4216340              0.0237660        
+  2      5.7780300              0.1546790        
+  3      1.2417740              0.4696300        
+S   1
+  1      0.2979640              1.0000000
+
+LITHIUM
+S   5
+  1    275.3944400              0.00612185       
+  2     41.4351750              0.04511296       
+  3      9.3669938              0.19269415       
+  4      2.5377253              0.46854421       
+  5      0.7466365              0.44060752       
+S   2
+  1      0.7345643             -0.2525368
+  2      0.0871980              1.0973408
+P   2
+  1      0.7345643              0.1435917
+  2      0.0871980              0.9478030
+S   1
+  1      0.0404387              1.0000000
+P   1
+  1      0.0404387              1.0000000
+
+BERYLLIUM
+S   5
+  1    554.0100000              0.00540997       
+  2     83.2631000              0.04025150       
+  3     18.8635000              0.17685800       
+  4      5.1778200              0.45255900       
+  5      1.5560200              0.47029300       
+S   2
+  1      1.4417525             -0.4774290
+  2      0.3018611              1.2474500
+P   2
+  1      1.4417525              0.2011420
+  2      0.3018611              0.8844830
+S   1
+  1      0.1009614              1.0000000
+P   1
+  1      0.1009614              1.0000000
+
+BORON
+S   4
+  1    330.7528500              0.0179942        
+  2     49.8438650              0.1246937        
+  3     11.1170540              0.4343354        
+  4      2.9227243              0.5609794        
+S   3
+  1      5.6812646             -0.1303871
+  2      1.4544046             -0.2514344
+  3      0.4283786              1.2051292
+P   3
+  1      5.6812646              0.0637429
+  2      1.4544046              0.2761331
+  3      0.4283786              0.7773866
+S   1
+  1      0.1442192              1.0000000
+P   1
+  1      0.1442192              1.0000000
+
+CARBON
+S   4
+  1    486.9669300              0.0177258        
+  2     73.3710940              0.1234787        
+  3     16.4134580              0.4338754        
+  4      4.3449836              0.5615042        
+S   3
+  1      8.6735253             -0.1213837
+  2      2.0966193             -0.2273385
+  3      0.6046513              1.1851739
+P   3
+  1      8.6735253              0.0635454
+  2      2.0966193              0.2982678
+  3      0.6046513              0.7621032
+S   1
+  1      0.1835578              1.0000000
+P   1
+  1      0.1835578              1.0000000
+
+NITROGEN
+S   4
+  1    671.2795000              0.0175982511     
+  2    101.2017000              0.1228462410     
+  3     22.6999700              0.4337821410     
+  4      6.0406090              0.5614182170     
+S   3
+  1     12.3935997             -0.1174893
+  2      2.9223828             -0.2139940
+  3      0.8325281              1.1745021
+P   3
+  1     12.3935997              0.0640203
+  2      2.9223828              0.3112026
+  3      0.8325281              0.7527482
+S   1
+  1      0.2259640              1.0000000
+P   1
+  1      0.2259640              1.0000000
+
+OXYGEN
+S   4
+  1    883.2728600              0.0175506        
+  2    133.1292800              0.1228292        
+  3     29.9064080              0.4348836        
+  4      7.9786772              0.5600108        
+S   3
+  1     16.1944470             -0.1134010
+  2      3.7800860             -0.1772865
+  3      1.0709836              1.1504079
+P   3
+  1     16.1944470              0.0685453
+  2      3.7800860              0.3312254
+  3      1.0709836              0.7346079
+S   1
+  1      0.2838798              1.0000000
+P   1
+  1      0.2838798              1.0000000
+
+FLUORINE
+S   4
+  1   1126.1630000              0.0174758        
+  2    169.7432000              0.1225230        
+  3     38.1815100              0.4349990        
+  4     10.2120400              0.5598120        
+S   3
+  1     21.4953700             -0.1110570
+  2      4.9897780             -0.1683220
+  3      1.4035740              1.1436260
+P   3
+  1     21.4953700              0.0698880
+  2      4.9897780              0.3393880
+  3      1.4035740              0.7279590
+S   1
+  1      0.3730318              1.0000000
+P   1
+  1      0.3730318              1.0000000
+
+NEON
+S   4
+  1   1397.9321000              0.017423805      
+  2    210.7697800              0.122272745      
+  3     47.4672570              0.435014232      
+  4     12.7226260              0.559714642      
+S   3
+  1     27.2130330             -0.1096094
+  2      6.2941344             -0.1641249
+  3      1.7600513              1.1401516
+P   3
+  1     27.2130330              0.0704403
+  2      6.2941344              0.3439930
+  3      1.7600513              0.7245150
+S   1
+  1      0.4618670              1.0000000
+P   1
+  1      0.4618670              1.0000000
+
+PHOSPHORUS
+S   4
+  1   3018.6718000              0.0185213137     
+  2    455.1271210              0.129904864      
+  3    102.3147300              0.455100288      
+  4     27.61784730             0.533131861      
+S   4
+  1    114.4294010             -0.0247503
+  2     26.5822959             -0.1350925
+  3      7.8718889              0.2277361
+  4      2.4878572              0.8755931
+P   4
+  1    114.4294010              0.0274140
+  2     26.5822959              0.1690791
+  3      7.8718889              0.4691021
+  4      2.4878572              0.5181531
+S   3
+  1     50.7506190             -0.0451192
+  2      1.6728624             -0.8504730
+  3      0.6210974              1.5962858
+P   3
+  1     50.7506190              0.0037791
+  2      1.6728624             -0.0463438
+  3      0.6210974              1.0339443
+S   1
+  1      0.1670160              1.0000000
+P   1
+  1      0.1670160              1.0000000
+
+SULFUR
+S   4
+  1   3442.1244000              0.0184921        
+  2    518.9131000              0.1298220        
+  3    116.6909000              0.4550418        
+  4     31.5716470              0.5330084        
+S   4
+  1    127.4405800             -0.0272646
+  2     29.7476670             -0.1424834
+  3      8.8346642              0.2597043
+  4      2.8173898              0.8525473
+P   4
+  1    127.4405800              0.0291520
+  2     29.7476670              0.1779597
+  3      8.8346642              0.4836237
+  4      2.8173898              0.4942553
+S   3
+  1      3.7291854             -0.2775315
+  2      1.4067702             -0.4576435
+  3      0.5481100              1.4316843
+P   3
+  1      3.7291854             -0.0337509
+  2      1.4067702              0.1457110
+  3      0.5481100              0.8982887
+S   1
+  1      0.1703809              1.0000000
+P   1
+  1      0.1703809              1.0000000
+
+CHLORINE
+S   4
+  1   3910.3026000              0.0183794        
+  2    589.5518000              0.1291401        
+  3    132.5939200              0.4540448        
+  4     35.9035420              0.5344394        
+S   4
+  1    147.7653500             -0.0267433
+  2     34.5060750             -0.1446911
+  3     10.2864710              0.2517035
+  4      3.3111473              0.8598203
+P   4
+  1    147.7653500              0.0288645
+  2     34.5060750              0.1779647
+  3     10.2864710              0.4869998
+  4      3.3111473              0.4890184
+S   3
+  1      4.2802849             -0.2703963
+  2      1.6410167             -0.3416297
+  3      0.6144785              1.3500245
+P   3
+  1      4.2802849             -0.0367028
+  2      1.6410167              0.1918492
+  3      0.6144785              0.8643376
+S   1
+  1      0.1956594              1.0000000
+P   1
+  1      0.1956594              1.0000000
+
+

data/basis/6-31++g

@@ -0,0 +1,629 @@
+HYDROGEN
+S   3
+  1     18.7311370              0.03349460       
+  2      2.8253937              0.23472695       
+  3      0.6401217              0.81375733       
+S   1
+  1      0.1612778              1.0000000        
+S   1
+  1      0.0360000              1.0000000
+
+LITHIUM
+S   6
+  1    642.4189200              0.0021426        
+  2     96.7985150              0.0162089        
+  3     22.0911210              0.0773156        
+  4      6.2010703              0.2457860        
+  5      1.9351177              0.4701890        
+  6      0.6367358              0.3454708        
+S   3
+  1      2.3249184             -0.0350917
+  2      0.6324306             -0.1912328
+  3      0.0790534              1.0839878
+P   3
+  1      2.3249184              0.0089415
+  2      0.6324306              0.1410095
+  3      0.0790534              0.9453637
+S   1
+  1      0.0359620              1.0000000
+P   1
+  1      0.0359620              1.0000000
+S   1
+  1      0.0074000              1.0000000
+P   1
+  1      0.0074000              1.0000000
+
+BERYLLIUM
+S   6
+  1   1264.5857000              0.0019448        
+  2    189.9368100              0.0148351        
+  3     43.1590890              0.0720906        
+  4     12.0986630              0.2371542        
+  5      3.8063232              0.4691987        
+  6      1.2728903              0.3565202        
+S   3
+  1      3.1964631             -0.1126487
+  2      0.7478133             -0.2295064
+  3      0.2199663              1.1869167
+P   3
+  1      3.1964631              0.0559802
+  2      0.7478133              0.2615506
+  3      0.2199663              0.7939723
+S   1
+  1      0.0823099              1.0000000
+P   1
+  1      0.0823099              1.0000000
+S   1
+  1      0.0207000              1.0000000
+P   1
+  1      0.0207000              1.0000000
+
+BORON
+S   6
+  1   2068.8823000              0.0018663        
+  2    310.6495700              0.0142515        
+  3     70.6830330              0.0695516        
+  4     19.8610800              0.2325729        
+  5      6.2993048              0.4670787        
+  6      2.1270270              0.3634314        
+S   3
+  1      4.7279710             -0.1303938
+  2      1.1903377             -0.1307889
+  3      0.3594117              1.1309444
+P   3
+  1      4.7279710              0.0745976
+  2      1.1903377              0.3078467
+  3      0.3594117              0.7434568
+S   1
+  1      0.1267512              1.0000000
+P   1
+  1      0.1267512              1.0000000
+S   1
+  1      0.0315000              1.0000000
+P   1
+  1      0.0315000              1.0000000
+
+CARBON
+S   6
+  1   3047.5249000              0.0018347        
+  2    457.3695100              0.0140373        
+  3    103.9486900              0.0688426        
+  4     29.2101550              0.2321844        
+  5      9.2866630              0.4679413        
+  6      3.1639270              0.3623120        
+S   3
+  1      7.8682724             -0.1193324
+  2      1.8812885             -0.1608542
+  3      0.5442493              1.1434564
+P   3
+  1      7.8682724              0.0689991
+  2      1.8812885              0.3164240
+  3      0.5442493              0.7443083
+S   1
+  1      0.1687144              1.0000000
+P   1
+  1      0.1687144              1.0000000
+S   1
+  1      0.0438000              1.0000000
+P   1
+  1      0.0438000              1.0000000
+
+NITROGEN
+S   6
+  1   4173.5110000              0.0018348        
+  2    627.4579000              0.0139950        
+  3    142.9021000              0.0685870        
+  4     40.2343300              0.2322410        
+  5     12.8202100              0.4690700        
+  6      4.3904370              0.3604550        
+S   3
+  1     11.6263580             -0.1149610
+  2      2.7162800             -0.1691180
+  3      0.7722180              1.1458520
+P   3
+  1     11.6263580              0.0675800
+  2      2.7162800              0.3239070
+  3      0.7722180              0.7408950
+S   1
+  1      0.2120313              1.0000000
+P   1
+  1      0.2120313              1.0000000
+S   1
+  1      0.0639000              1.0000000
+P   1
+  1      0.0639000              1.0000000
+
+OXYGEN
+S   6
+  1   5484.6717000              0.0018311        
+  2    825.2349500              0.0139501        
+  3    188.0469600              0.0684451        
+  4     52.9645000              0.2327143        
+  5     16.8975700              0.4701930        
+  6      5.7996353              0.3585209        
+S   3
+  1     15.5396160             -0.1107775
+  2      3.5999336             -0.1480263
+  3      1.0137618              1.1307670
+P   3
+  1     15.5396160              0.0708743
+  2      3.5999336              0.3397528
+  3      1.0137618              0.7271586
+S   1
+  1      0.2700058              1.0000000
+P   1
+  1      0.2700058              1.0000000
+S   1
+  1      0.0845000              1.0000000
+P   1
+  1      0.0845000              1.0000000
+
+FLUORINE
+S   6
+  1   7001.7130900              0.0018196169     
+  2   1051.3660900              0.0139160796     
+  3    239.2856900              0.0684053245     
+  4     67.3974453              0.233185760      
+  5     21.5199573              0.471267439      
+  6      7.40310130             0.356618546      
+S   3
+  1     20.8479528             -0.1085070
+  2      4.8083083             -0.1464517
+  3      1.3440699              1.1286886
+P   3
+  1     20.8479528              0.0716287
+  2      4.8083083              0.3459121
+  3      1.3440699              0.7224700
+S   1
+  1      0.3581514              1.0000000
+P   1
+  1      0.3581514              1.0000000
+S   1
+  1      0.1076000              1.0000000
+P   1
+  1      0.1076000              1.0000000
+
+NEON
+S   6
+  1   8425.8515300              0.0018843481     
+  2   1268.5194000              0.0143368994     
+  3    289.6214140              0.0701096233     
+  4     81.8590040              0.2373732660     
+  5     26.2515079              0.4730071260     
+  6      9.09472051             0.3484012410     
+S   3
+  1     26.5321310             -0.1071183
+  2      6.1017550             -0.1461638
+  3      1.6962715              1.1277735
+P   3
+  1     26.5321310              0.0719096
+  2      6.1017550              0.3495134
+  3      1.6962715              0.7199405
+S   1
+  1      0.4458187              1.0000000
+P   1
+  1      0.4458187              1.0000000
+S   1
+  1      0.1300000              1.0000000
+P   1
+  1      0.1300000              1.0000000
+
+SODIUM
+S   6
+  1   9993.2000000              0.0019377        
+  2   1499.8900000              0.0148070        
+  3    341.9510000              0.0727060        
+  4     94.6797000              0.2526290        
+  5     29.7345000              0.4932420        
+  6     10.0063000              0.3131690        
+S   6
+  1    150.9630000             -0.0035421
+  2     35.5878000             -0.0439590
+  3     11.1683000             -0.1097521
+  4      3.9020100              0.1873980
+  5      1.3817700              0.6466990
+  6      0.4663820              0.3060580
+P   6
+  1    150.9630000              0.0050017
+  2     35.5878000              0.0355110
+  3     11.1683000              0.1428250
+  4      3.9020100              0.3386200
+  5      1.3817700              0.4515790
+  6      0.4663820              0.2732710
+S   3
+  1      0.4979660             -0.2485030
+  2      0.0843530             -0.1317040
+  3      0.0666350              1.2335200
+P   3
+  1      0.4979660             -0.0230230
+  2      0.0843530              0.9503590
+  3      0.0666350              0.0598580
+S   1
+  1      0.0259544              1.0000000
+P   1
+  1      0.0259544              1.0000000
+S   1
+  1      0.0076000              1.0000000
+P   1
+  1      0.0076000              1.0000000
+
+MAGNESIUM
+S   6
+  1  11722.8000000              0.0019778        
+  2   1759.9300000              0.0151140        
+  3    400.8460000              0.0739110        
+  4    112.8070000              0.2491910        
+  5     35.9997000              0.4879280        
+  6     12.1828000              0.3196620        
+S   6
+  1    189.1800000             -0.0032372
+  2     45.2119000             -0.0410080
+  3     14.3563000             -0.1126000
+  4      5.1388600              0.1486330
+  5      1.9065200              0.6164970
+  6      0.7058870              0.3648290
+P   6
+  1    189.1800000              0.0049281
+  2     45.2119000              0.0349890
+  3     14.3563000              0.1407250
+  4      5.1388600              0.3336420
+  5      1.9065200              0.4449400
+  6      0.7058870              0.2692540
+S   3
+  1      0.9293400             -0.2122900
+  2      0.2690350             -0.1079850
+  3      0.1173790              1.1758400
+P   3
+  1      0.9293400             -0.0224190
+  2      0.2690350              0.1922700
+  3      0.1173790              0.8461810
+S   1
+  1      0.0421061              1.0000000
+P   1
+  1      0.0421061              1.0000000
+S   1
+  1      0.0146000              1.0000000
+P   1
+  1      0.0146000              1.0000000
+
+ALUMINUM
+S   6
+  1  13983.1000000              0.00194267       
+  2   2098.7500000              0.0148599        
+  3    477.7050000              0.0728494        
+  4    134.3600000              0.2468300        
+  5     42.8709000              0.4872580        
+  6     14.5189000              0.3234960        
+S   6
+  1    239.6680000             -0.0029262
+  2     57.4419000             -0.0374080
+  3     18.2859000             -0.1144870
+  4      6.5991400              0.1156350
+  5      2.4904900              0.6125950
+  6      0.9445400              0.3937990
+P   6
+  1    239.6680000              0.0046029
+  2     57.4419000              0.0331990
+  3     18.2859000              0.1362820
+  4      6.5991400              0.3304760
+  5      2.4904900              0.4491460
+  6      0.9445400              0.2657040
+S   3
+  1      1.2779000             -0.2276060
+  2      0.3975900              0.0014458
+  3      0.1600950              1.0927900
+P   3
+  1      1.2779000             -0.0175130
+  2      0.3975900              0.2445330
+  3      0.1600950              0.8049340
+S   1
+  1      0.0556577              1.0000000
+P   1
+  1      0.0556577              1.0000000
+S   1
+  1      0.0318000              1.0000000
+P   1
+  1      0.0318000              1.0000000
+
+SILICON
+S   6
+  1  16115.9000000              0.00195948       
+  2   2425.5800000              0.01492880       
+  3    553.8670000              0.07284780       
+  4    156.3400000              0.24613000       
+  5     50.0683000              0.48591400       
+  6     17.0178000              0.32500200       
+S   6
+  1    292.7180000             -0.0027809
+  2     69.8731000             -0.0357146
+  3     22.3363000             -0.1149850
+  4      8.1503900              0.0935634
+  5      3.1345800              0.6030170
+  6      1.2254300              0.4189590
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+  2     69.8731000              0.0326679
+  3     22.3363000              0.1347210
+  4      8.1503900              0.3286780
+  5      3.1345800              0.4496400
+  6      1.2254300              0.2613720
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+  1      1.7273800             -0.2446300
+  2      0.5729220              0.0043157
+  3      0.2221920              1.0981800
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+  1      1.7273800             -0.0177951
+  2      0.5729220              0.2535390
+  3      0.2221920              0.8006690
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+  2   2909.4200000              0.0142062        
+  3    661.3640000              0.0699995        
+  4    185.7590000              0.2400790        
+  5     59.1943000              0.4847620        
+  6     20.0310000              0.3352000        
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+  2     81.0101000             -0.0360499
+  3     25.8780000             -0.1166310
+  4      9.4522100              0.0968328
+  5      3.6656600              0.6144180
+  6      1.4674600              0.4037980
+P   6
+  1    339.4780000              0.0045646
+  2     81.0101000              0.0336936
+  3     25.8780000              0.1397550
+  4      9.4522100              0.3393620
+  5      3.6656600              0.4509210
+  6      1.4674600              0.2385860
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+  2      0.7489970              0.0328517
+  3      0.2831450              1.0812500
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+  1      2.1562300             -0.0177653
+  2      0.7489970              0.2740580
+  3      0.2831450              0.7854210
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+P   1
+  1      0.0348000              1.0000000
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+SULFUR
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+  1  21917.1000000              0.0018690        
+  2   3301.4900000              0.0142300        
+  3    754.1460000              0.0696960        
+  4    212.7110000              0.2384870        
+  5     67.9896000              0.4833070        
+  6     23.0515000              0.3380740        
+S   6
+  1    423.7350000             -0.0023767
+  2    100.7100000             -0.0316930
+  3     32.1599000             -0.1133170
+  4     11.8079000              0.0560900
+  5      4.6311000              0.5922550
+  6      1.8702500              0.4550060
+P   6
+  1    423.7350000              0.0040610
+  2    100.7100000              0.0306810
+  3     32.1599000              0.1304520
+  4     11.8079000              0.3272050
+  5      4.6311000              0.4528510
+  6      1.8702500              0.2560420
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+  1      2.6158400             -0.2503740
+  2      0.9221670              0.0669570
+  3      0.3412870              1.0545100
+P   3
+  1      2.6158400             -0.0145110
+  2      0.9221670              0.3102630
+  3      0.3412870              0.7544830
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+  1      0.1171670              1.0000000
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+  1      0.1171670              1.0000000
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+  1      0.0405000              1.0000000
+
+CHLORINE
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+  1  25180.1000000              0.0018330        
+  2   3780.3500000              0.0140340        
+  3    860.4740000              0.0690970        
+  4    242.1450000              0.2374520        
+  5     77.3349000              0.4830340        
+  6     26.2470000              0.3398560        
+S   6
+  1    491.7650000             -0.0022974
+  2    116.9840000             -0.0307140
+  3     37.4153000             -0.1125280
+  4     13.7834000              0.0450160
+  5      5.4521500              0.5893530
+  6      2.2258800              0.4652060
+P   6
+  1    491.7650000              0.0039894
+  2    116.9840000              0.0303180
+  3     37.4153000              0.1298800
+  4     13.7834000              0.3279510
+  5      5.4521500              0.4535270
+  6      2.2258800              0.2521540
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+  1      3.1864900             -0.2518300
+  2      1.1442700              0.0615890
+  3      0.4203770              1.0601800
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+  1      3.1864900             -0.0142990
+  2      1.1442700              0.3235720
+  3      0.4203770              0.7435070
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+  1      0.1426570              1.0000000
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+  1      0.1426570              1.0000000
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+P   1
+  1      0.0483000              1.0000000
+
+ARGON
+S   6
+  1  28348.3000000              0.00182526       
+  2   4257.6200000              0.01396860       
+  3    969.8570000              0.06870730       
+  4    273.2630000              0.23620400       
+  5     87.3695000              0.48221400       
+  6     29.6867000              0.34204300       
+S   6
+  1    575.8910000             -0.0021597
+  2    136.8160000             -0.0290775
+  3     43.8098000             -0.1108270
+  4     16.2094000              0.0276999
+  5      6.4608400              0.5776130
+  6      2.6511400              0.4886880
+P   6
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+  2    136.8160000              0.0292305
+  3     43.8098000              0.1264670
+  4     16.2094000              0.3235100
+  5      6.4608400              0.4548960
+  6      2.6511400              0.2566300
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+  1      3.8602800             -0.2555920
+  2      1.4137300              0.0378066
+  3      0.5166460              1.0805600
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+  1      3.8602800             -0.0159197
+  2      1.4137300              0.3246460
+  3      0.5166460              0.7439900
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+  1      0.1738880              1.0000000
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+  1      0.0600000              1.0000000
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+  1      0.0600000              1.0000000
+
+POTASSIUM
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+  1  31594.4200000              1.828010E-03     
+  2   4744.3300000              1.399403E-02     
+  3   1080.4190000              6.887129E-02     
+  4    304.2338000              2.369760E-01     
+  5     97.2458600              4.829040E-01     
+  6     33.0249500              3.404795E-01     
+S   6
+  1    622.7625000             -0.0025030
+  2    147.8839000             -0.0331555
+  3     47.3273500             -0.1226387
+  4     17.5149500              0.0535364
+  5      6.9227220              0.6193860
+  6      2.7682770              0.4345878
+P   6
+  1    622.7625000              0.0040946
+  2    147.8839000              0.0314520
+  3     47.3273500              0.1351558
+  4     17.5149500              0.3390500
+  5      6.9227220              0.4629455
+  6      2.7682770              0.2242638
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+  1     11.8480200              0.0127769
+  2      4.0792110              0.2098767
+  3      1.7634810             -0.0030953
+  4      0.7889270             -0.5593884
+  5      0.3503870             -0.5134760
+  6      0.1463440             -0.0659803
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+  1     11.8480200             -0.0122138
+  2      4.0792110             -0.0069005
+  3      1.7634810              0.2007466
+  4      0.7889270              0.4281332
+  5      0.3503870              0.3970156
+  6      0.1463440              0.1104718
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+  1      0.7168010             -0.0523777
+  2      0.2337410             -0.2798503
+  3      0.0386750              1.1415470
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+  1      0.7168010              0.0316430
+  2      0.2337410             -0.0404616
+  3      0.0386750              1.0120290
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+  1      0.0165210              1.0000000
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+  1      0.0165210              1.0000000
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+  1      0.0047000              1.0000000
+P   1
+  1      0.0047000              1.0000000
+
+CALCIUM
+S   6
+  1  35264.8600000              1.813501E-03     
+  2   5295.5030000              1.388493E-02     
+  3   1206.0200000              6.836162E-02     
+  4    339.6839000              2.356188E-01     
+  5    108.6264000              4.820639E-01     
+  6     36.9210300              3.429819E-01     
+S   6
+  1    706.3096000              0.0024482
+  2    167.8187000              0.0324150
+  3     53.8255800              0.1226219
+  4     20.0163800             -0.0431696
+  5      7.9702790             -0.6126995
+  6      3.2120590             -0.4487540
+P   6
+  1    706.3096000              0.0040204
+  2    167.8187000              0.0310060
+  3     53.8255800              0.1337279
+  4     20.0163800              0.3367983
+  5      7.9702790              0.4631281
+  6      3.2120590              0.2257532
+S   6
+  1     14.1951800              0.0108450
+  2      4.8808280              0.2088333
+  3      2.1603900              0.0315034
+  4      0.9878990             -0.5526518
+  5      0.4495170             -0.5437997
+  6      0.1873870             -0.0666934
+P   6
+  1     14.1951800             -0.0128962
+  2      4.8808280             -0.0102520
+  3      2.1603900              0.1959781
+  4      0.9878990              0.4357933
+  5      0.4495170              0.3996452
+  6      0.1873870              0.0971364
+S   3
+  1      1.0322710             -0.0443972
+  2      0.3811710             -0.3284563
+  3      0.0651310              1.1630100
+P   3
+  1      1.0322710             -0.4298621
+  2      0.3811710              0.0069358
+  3      0.0651310              0.9705933
+S   1
+  1      0.0260100              1.0000000
+P   1
+  1      0.0260100              1.0000000
+S   1
+  1      0.0071000              1.0000000
+P   1
+  1      0.0071000              1.0000000
+
+

data/basis/6-31++g_star

@@ -0,0 +1,655 @@
+LITHIUM
+S   6
+  1    642.4189200              0.0021426        
+  2     96.7985150              0.0162089        
+  3     22.0911210              0.0773156        
+  4      6.2010703              0.2457860        
+  5      1.9351177              0.4701890        
+  6      0.6367358              0.3454708        
+S   3
+  1      2.3249184             -0.0350917
+  2      0.6324306             -0.1912328
+  3      0.0790534              1.0839878
+P   3
+  1      2.3249184              0.0089415
+  2      0.6324306              0.1410095
+  3      0.0790534              0.9453637
+S   1
+  1      0.0359620              1.0000000
+P   1
+  1      0.0359620              1.0000000
+S   1
+  1      0.0074000              1.0000000
+P   1
+  1      0.0074000              1.0000000
+D   1
+  1      0.2000000              1.0000000
+
+BERYLLIUM
+S   6
+  1   1264.5857000              0.0019448        
+  2    189.9368100              0.0148351        
+  3     43.1590890              0.0720906        
+  4     12.0986630              0.2371542        
+  5      3.8063232              0.4691987        
+  6      1.2728903              0.3565202        
+S   3
+  1      3.1964631             -0.1126487
+  2      0.7478133             -0.2295064
+  3      0.2199663              1.1869167
+P   3
+  1      3.1964631              0.0559802
+  2      0.7478133              0.2615506
+  3      0.2199663              0.7939723
+S   1
+  1      0.0823099              1.0000000
+P   1
+  1      0.0823099              1.0000000
+S   1
+  1      0.0207000              1.0000000
+P   1
+  1      0.0207000              1.0000000
+D   1
+  1      0.4000000              1.0000000
+
+BORON
+S   6
+  1   2068.8823000              0.0018663        
+  2    310.6495700              0.0142515        
+  3     70.6830330              0.0695516        
+  4     19.8610800              0.2325729        
+  5      6.2993048              0.4670787        
+  6      2.1270270              0.3634314        
+S   3
+  1      4.7279710             -0.1303938
+  2      1.1903377             -0.1307889
+  3      0.3594117              1.1309444
+P   3
+  1      4.7279710              0.0745976
+  2      1.1903377              0.3078467
+  3      0.3594117              0.7434568
+S   1
+  1      0.1267512              1.0000000
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+  1      0.1267512              1.0000000
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+  1      0.0315000              1.0000000
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+  1      0.0315000              1.0000000
+D   1
+  1      0.6000000              1.0000000
+
+CARBON
+S   6
+  1   3047.5249000              0.0018347        
+  2    457.3695100              0.0140373        
+  3    103.9486900              0.0688426        
+  4     29.2101550              0.2321844        
+  5      9.2866630              0.4679413        
+  6      3.1639270              0.3623120        
+S   3
+  1      7.8682724             -0.1193324
+  2      1.8812885             -0.1608542
+  3      0.5442493              1.1434564
+P   3
+  1      7.8682724              0.0689991
+  2      1.8812885              0.3164240
+  3      0.5442493              0.7443083
+S   1
+  1      0.1687144              1.0000000
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+  1      0.1687144              1.0000000
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+  1      0.0438000              1.0000000
+P   1
+  1      0.0438000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+NITROGEN
+S   6
+  1   4173.5110000              0.0018348        
+  2    627.4579000              0.0139950        
+  3    142.9021000              0.0685870        
+  4     40.2343300              0.2322410        
+  5     12.8202100              0.4690700        
+  6      4.3904370              0.3604550        
+S   3
+  1     11.6263580             -0.1149610
+  2      2.7162800             -0.1691180
+  3      0.7722180              1.1458520
+P   3
+  1     11.6263580              0.0675800
+  2      2.7162800              0.3239070
+  3      0.7722180              0.7408950
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+  1      0.2120313              1.0000000
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+  1      0.2120313              1.0000000
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+  1      0.0639000              1.0000000
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+  1      0.0639000              1.0000000
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+  1      0.8000000              1.0000000
+
+OXYGEN
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+  1   5484.6717000              0.0018311        
+  2    825.2349500              0.0139501        
+  3    188.0469600              0.0684451        
+  4     52.9645000              0.2327143        
+  5     16.8975700              0.4701930        
+  6      5.7996353              0.3585209        
+S   3
+  1     15.5396160             -0.1107775
+  2      3.5999336             -0.1480263
+  3      1.0137618              1.1307670
+P   3
+  1     15.5396160              0.0708743
+  2      3.5999336              0.3397528
+  3      1.0137618              0.7271586
+S   1
+  1      0.2700058              1.0000000
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+  1      0.2700058              1.0000000
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+  1      0.0845000              1.0000000
+P   1
+  1      0.0845000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+FLUORINE
+S   6
+  1   7001.7130900              0.0018196169     
+  2   1051.3660900              0.0139160796     
+  3    239.2856900              0.0684053245     
+  4     67.3974453              0.233185760      
+  5     21.5199573              0.471267439      
+  6      7.40310130             0.356618546      
+S   3
+  1     20.8479528             -0.1085070
+  2      4.8083083             -0.1464517
+  3      1.3440699              1.1286886
+P   3
+  1     20.8479528              0.0716287
+  2      4.8083083              0.3459121
+  3      1.3440699              0.7224700
+S   1
+  1      0.3581514              1.0000000
+P   1
+  1      0.3581514              1.0000000
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+  1      0.1076000              1.0000000
+P   1
+  1      0.1076000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+NEON
+S   6
+  1   8425.8515300              0.0018843481     
+  2   1268.5194000              0.0143368994     
+  3    289.6214140              0.0701096233     
+  4     81.8590040              0.2373732660     
+  5     26.2515079              0.4730071260     
+  6      9.09472051             0.3484012410     
+S   3
+  1     26.5321310             -0.1071183
+  2      6.1017550             -0.1461638
+  3      1.6962715              1.1277735
+P   3
+  1     26.5321310              0.0719096
+  2      6.1017550              0.3495134
+  3      1.6962715              0.7199405
+S   1
+  1      0.4458187              1.0000000
+P   1
+  1      0.4458187              1.0000000
+S   1
+  1      0.1300000              1.0000000
+P   1
+  1      0.1300000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+SODIUM
+S   6
+  1   9993.2000000              0.0019377        
+  2   1499.8900000              0.0148070        
+  3    341.9510000              0.0727060        
+  4     94.6797000              0.2526290        
+  5     29.7345000              0.4932420        
+  6     10.0063000              0.3131690        
+S   6
+  1    150.9630000             -0.0035421
+  2     35.5878000             -0.0439590
+  3     11.1683000             -0.1097521
+  4      3.9020100              0.1873980
+  5      1.3817700              0.6466990
+  6      0.4663820              0.3060580
+P   6
+  1    150.9630000              0.0050017
+  2     35.5878000              0.0355110
+  3     11.1683000              0.1428250
+  4      3.9020100              0.3386200
+  5      1.3817700              0.4515790
+  6      0.4663820              0.2732710
+S   3
+  1      0.4979660             -0.2485030
+  2      0.0843530             -0.1317040
+  3      0.0666350              1.2335200
+P   3
+  1      0.4979660             -0.0230230
+  2      0.0843530              0.9503590
+  3      0.0666350              0.0598580
+S   1
+  1      0.0259544              1.0000000
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+  1      0.0259544              1.0000000
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+  1      0.0076000              1.0000000
+P   1
+  1      0.0076000              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+MAGNESIUM
+S   6
+  1  11722.8000000              0.0019778        
+  2   1759.9300000              0.0151140        
+  3    400.8460000              0.0739110        
+  4    112.8070000              0.2491910        
+  5     35.9997000              0.4879280        
+  6     12.1828000              0.3196620        
+S   6
+  1    189.1800000             -0.0032372
+  2     45.2119000             -0.0410080
+  3     14.3563000             -0.1126000
+  4      5.1388600              0.1486330
+  5      1.9065200              0.6164970
+  6      0.7058870              0.3648290
+P   6
+  1    189.1800000              0.0049281
+  2     45.2119000              0.0349890
+  3     14.3563000              0.1407250
+  4      5.1388600              0.3336420
+  5      1.9065200              0.4449400
+  6      0.7058870              0.2692540
+S   3
+  1      0.9293400             -0.2122900
+  2      0.2690350             -0.1079850
+  3      0.1173790              1.1758400
+P   3
+  1      0.9293400             -0.0224190
+  2      0.2690350              0.1922700
+  3      0.1173790              0.8461810
+S   1
+  1      0.0421061              1.0000000
+P   1
+  1      0.0421061              1.0000000
+S   1
+  1      0.0146000              1.0000000
+P   1
+  1      0.0146000              1.0000000
+D   1
+  1      0.1750000              1.0000000
+
+ALUMINUM
+S   6
+  1  13983.1000000              0.00194267       
+  2   2098.7500000              0.0148599        
+  3    477.7050000              0.0728494        
+  4    134.3600000              0.2468300        
+  5     42.8709000              0.4872580        
+  6     14.5189000              0.3234960        
+S   6
+  1    239.6680000             -0.0029262
+  2     57.4419000             -0.0374080
+  3     18.2859000             -0.1144870
+  4      6.5991400              0.1156350
+  5      2.4904900              0.6125950
+  6      0.9445400              0.3937990
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+
+

data/basis/6-31++g_star_star

@@ -0,0 +1,667 @@
+HYDROGEN
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+  2      2.8253937              0.23472695       
+  3      0.6401217              0.81375733       
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+  2     96.7985150              0.0162089        
+  3     22.0911210              0.0773156        
+  4      6.2010703              0.2457860        
+  5      1.9351177              0.4701890        
+  6      0.6367358              0.3454708        
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+  5      3.8063232              0.4691987        
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+  5      6.2993048              0.4670787        
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+  4     94.6797000              0.2526290        
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+
+

data/basis/6-31+g

@@ -0,0 +1,633 @@
+HYDROGEN
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+  2      2.8253937              0.23472695       
+  3      0.6401217              0.81375733       
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+
+HELIUM
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+  2      5.7780300              0.1546790        
+  3      1.2417740              0.4696300        
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+
+LITHIUM
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+  2     96.7985150              0.0162089        
+  3     22.0911210              0.0773156        
+  4      6.2010703              0.2457860        
+  5      1.9351177              0.4701890        
+  6      0.6367358              0.3454708        
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+  2      0.6324306             -0.1912328
+  3      0.0790534              1.0839878
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+BERYLLIUM
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+  4     12.0986630              0.2371542        
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+  3    289.6214140              0.0701096233     
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+  5     26.2515079              0.4730071260     
+  6      9.09472051             0.3484012410     
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+  2      6.10175501            -0.146163821
+  3      1.69627153             1.127773500
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+  2      6.10175501            0.3495133720     
+  3      1.69627153             0.7199405120     
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+  1      0.44581870             1.0000000
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+  1      0.1300000              1.0000000
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+SODIUM
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+  2   1499.8900000              0.0148070        
+  3    341.9510000              0.0727060        
+  4     94.6797000              0.2526290        
+  5     29.7345000              0.4932420        
+  6     10.0063000              0.3131690        
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+  1    150.9630000             -0.0035421
+  2     35.5878000             -0.0439590
+  3     11.1683000             -0.1097521
+  4      3.9020100              0.1873980
+  5      1.3817700              0.6466990
+  6      0.4663820              0.3060580
+P   6
+  1    150.9630000              0.0050017        
+  2     35.5878000              0.0355110        
+  3     11.1683000              0.1428250        
+  4      3.9020100              0.3386200        
+  5      1.3817700              0.4515790        
+  6      0.4663820              0.2732710        
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+  1      0.4979660             -0.2485030
+  2      0.0843530             -0.1317040
+  3      0.0666350              1.2335200
+P   3
+  1      0.4979660             -0.0230230        
+  2      0.0843530              0.9503590        
+  3      0.0666350              0.0598580        
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+  1      0.0259544              1.0000000
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+  1      0.0076000              1.0000000
+
+MAGNESIUM
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+  1  11722.8000000              0.0019778        
+  2   1759.9300000              0.0151140        
+  3    400.8460000              0.0739110        
+  4    112.8070000              0.2491910        
+  5     35.9997000              0.4879280        
+  6     12.1828000              0.3196620        
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+  1    189.1800000             -0.0032372
+  2     45.2119000             -0.0410080
+  3     14.3563000             -0.1126000
+P   6
+  1    189.1800000              0.0049281        
+  2     45.2119000              0.0349890        
+  3     14.3563000              0.1407250        
+  4      5.1388600              0.1486330              0.3336420        
+  5      1.9065200              0.6164970              0.4449400        
+  6      0.7058870              0.3648290              0.2692540        
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+  1      0.9293400             -0.2122900
+  2      0.2690350             -0.1079850
+  3      0.1173790              1.1758400
+P   3
+  1      0.9293400             -0.0224190        
+  2      0.2690350              0.1922700        
+  3      0.1173790              0.8461810        
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+  1      0.0421061              1.0000000
+P   1
+  1      0.0421061              1.0000000
+S   1
+  1      0.0146000              1.0000000
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+  1      0.0146000              1.0000000
+
+ALUMINUM
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+  1  13983.1000000              0.00194267       
+  2   2098.7500000              0.0148599        
+  3    477.7050000              0.0728494        
+  4    134.3600000              0.2468300        
+  5     42.8709000              0.4872580        
+  6     14.5189000              0.3234960        
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+  1    239.6680000             -0.00292619
+  2     57.4419000             -0.0374080 
+  3     18.2859000             -0.1144870 
+  4      6.5991400              0.1156350 
+  5      2.4904900              0.6125950 
+  6      0.9445400              0.3937990 
+P   6
+  1    239.6680000             0.00460285       
+  2     57.4419000             0.0331990        
+  3     18.2859000             0.1362820        
+  4      6.5991400             0.3304760        
+  5      2.4904900             0.4491460        
+  6      0.9445400             0.2657040        
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+  1      1.2779000             -0.2276060
+  2      0.3975900              0.00144583
+  3      0.1600950              1.0927900
+P   3
+  1      1.2779000             -0.0175130        
+  2      0.3975900              0.2445330        
+  3      0.1600950              0.8049340        
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+  1      0.0556577              1.0000000
+P   1
+  1      0.0556577              1.0000000
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+P   1
+  1      0.0318000              1.0000000
+
+SILICON
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+  2   2425.5800000              0.01492880       
+  3    553.8670000              0.07284780       
+  4    156.3400000              0.24613000       
+  5     50.0683000              0.48591400       
+  6     17.0178000              0.32500200       
+S   6
+  1    292.7180000             -0.00278094
+  2     69.8731000             -0.03571460
+  3     22.3363000             -0.11498500
+  4      8.1503900              0.09356340
+  5      3.1345800              0.60301700
+  6      1.2254300              0.41895900
+P   6
+  1    292.7180000             0.00443826       
+  2     69.8731000             0.03266790       
+  3     22.3363000             0.13472100       
+  4      8.1503900             0.32867800       
+  5      3.1345800             0.44964000       
+  6      1.2254300             0.26137200       
+S   3
+  1      1.7273800             -0.24463000
+  2      0.5729220              0.00431572
+  3      0.2221920              1.09818000
+P   3
+  1      1.7273800            -0.01779510       
+  2      0.5729220             0.25353900       
+  3      0.2221920             0.80066900       
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+P   1
+  1      0.0778369              1.00000000
+S   1
+  1      0.0331000              1.0000000
+P   1
+  1      0.0331000              1.0000000
+
+PHOSPHOROUS
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+  1  19413.3000000              0.0018516        
+  2   2909.4200000              0.0142062        
+  3    661.3640000              0.0699995        
+  4    185.7590000              0.2400790        
+  5     59.1943000              0.4847620        
+  6     20.0310000              0.3352000        
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+  1    339.4780000             -0.00278217
+  2     81.0101000             -0.0360499 
+  3     25.8780000             -0.1166310 
+  4      9.4522100              0.0968328 
+  5      3.6656600              0.6144180 
+  6      1.4674600              0.4037980 
+P   6
+  1    339.4780000             0.00456462       
+  2     81.0101000             0.03369360       
+  3     25.8780000             0.13975500       
+  4      9.4522100             0.33936200       
+  5      3.6656600             0.45092100       
+  6      1.4674600             0.23858600       
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+  1      2.1562300             -0.2529230
+  2      0.7489970              0.0328517
+  3      0.2831450              1.0812500
+P   3
+  1      2.1562300             -0.01776530       
+  2      0.7489970              0.27405800       
+  3      0.2831450              0.78542100       
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+  1      0.0998317              1.0000000
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+  1      0.0998317              1.0000000
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+P   1
+  1      0.0348000              1.0000000
+
+SULFUR
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+  1  21917.1000000              0.0018690        
+  2   3301.4900000              0.0142300        
+  3    754.1460000              0.0696960        
+  4    212.7110000              0.2384870        
+  5     67.9896000              0.4833070        
+  6     23.0515000              0.3380740        
+S   6
+  1    423.7350000             -0.0023767
+  2    100.7100000             -0.0316930
+  3     32.1599000             -0.1133170
+  4     11.8079000              0.0560900
+  5      4.6311000              0.5922550
+  6      1.8702500              0.4550060
+P   6
+  1    423.7350000              0.0040610        
+  2    100.7100000              0.0306810        
+  3     32.1599000              0.1304520        
+  4     11.8079000              0.3272050        
+  5      4.6311000              0.4528510        
+  6      1.8702500              0.2560420        
+S   3
+  1      2.6158400             -0.2503740
+  2      0.9221670              0.0669570
+  3      0.3412870              1.0545100
+P   3
+  1      2.6158400             -0.0145110        
+  2      0.9221670              0.3102630        
+  3      0.3412870              0.7544830        
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+  1      0.1171670              1.0000000
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+  1      0.1171670              1.0000000
+S   1
+  1      0.0405000              1.0000000
+P   1
+  1      0.0405000              1.0000000
+
+CHLORINE
+S   6
+  1  25180.1000000              0.0018330        
+  2   3780.3500000              0.0140340        
+  3    860.4740000              0.0690970        
+  4    242.1450000              0.2374520        
+  5     77.3349000              0.4830340        
+  6     26.2470000              0.3398560        
+S   6
+  1    491.7650000             -0.0022974
+  2    116.9840000             -0.0307140
+  3     37.4153000             -0.1125280
+  4     13.7834000              0.0450160
+  5      5.4521500              0.5893530
+  6      2.2258800              0.4652060
+P   6
+  1    491.7650000              0.0039894        
+  2    116.9840000              0.0303180        
+  3     37.4153000              0.1298800        
+  4     13.7834000              0.3279510        
+  5      5.4521500              0.4535270        
+  6      2.2258800              0.2521540        
+S   3
+  1      3.1864900             -0.2518300
+  2      1.1442700              0.0615890
+  3      0.4203770              1.0601800
+P   3
+  1      3.1864900             -0.0142990        
+  2      1.1442700              0.3235720        
+  3      0.4203770              0.7435070        
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+  1      0.1426570              1.0000000
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+  1      0.1426570              1.0000000
+S   1
+  1      0.0483000              1.0000000
+P   1
+  1      0.0483000              1.0000000
+
+ARGON
+S   6
+  1  28348.3000000              0.00182526       
+  2   4257.6200000              0.01396860       
+  3    969.8570000              0.06870730       
+  4    273.2630000              0.23620400       
+  5     87.3695000              0.48221400       
+  6     29.6867000              0.34204300       
+S   6
+  1    575.8910000             -0.00215972
+  2    136.8160000             -0.02907750
+  3     43.8098000             -0.11082700
+  4     16.2094000              0.02769990
+  5      6.4608400              0.57761300
+  6      2.6511400              0.48868800
+P   6
+  1    575.8910000             0.00380665       
+  2    136.8160000             0.02923050       
+  3     43.8098000             0.12646700       
+  4     16.2094000             0.32351000       
+  5      6.4608400             0.45489600       
+  6      2.6511400             0.25663000       
+S   3
+  1      3.8602800             -0.2555920
+  2      1.4137300              0.0378066
+  3      0.5166460              1.0805600
+P   3
+  1      3.8602800             -0.01591970       
+  2      1.4137300              0.32464600       
+  3      0.5166460              0.74399000       
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+  1      0.1738880              1.0000000
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+  1      0.1738880              1.0000000
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+  1      0.0600000              1.0000000
+P   1
+  1      0.0600000              1.0000000
+
+POTASSIUM
+S   6
+  1  31594.4200000              1.828010E-03     
+  2   4744.3300000              1.399403E-02     
+  3   1080.4190000              6.887129E-02     
+  4    304.2338000              2.369760E-01     
+  5     97.2458600              4.829040E-01     
+  6     33.0249500              3.404795E-01     
+S   6
+  1    622.7625000             -2.502976E-03
+  2    147.8839000             -3.315550E-02
+  3     47.3273500             -1.226387E-01
+  4     17.5149500              5.353643E-02
+  5      6.9227220              6.193860E-01
+  6      2.7682770              4.345878E-01
+P   6
+  1    622.7625000           4.094637E-03     
+  2    147.8839000           3.145199E-02     
+  3     47.3273500           1.351558E-01     
+  4     17.5149500           3.390500E-01     
+  5      6.9227220           4.629455E-01     
+  6      2.7682770           2.242638E-01     
+S   6
+  1     11.8480200              1.277689E-02
+  2      4.0792110              2.098767E-01
+  3      1.7634810             -3.095274E-03
+  4      0.7889270             -5.593884E-01
+  5      0.3503870             -5.134760E-01
+  6      0.1463440             -6.598035E-02
+P   6
+  1     11.8480200          -1.221377E-02     
+  2      4.0792110          -6.900537E-03     
+  3      1.7634810           2.007466E-01     
+  4      0.7889270           4.281332E-01     
+  5      0.3503870           3.970156E-01     
+  6      0.1463440           1.104718E-01     
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+  1      0.7168010             -5.237772E-02
+  2      0.2337410             -2.798503E-01
+  3      0.0386750              1.141547E+00
+P   3
+  1      0.7168010           0.0316430        
+  2      0.2337410          -0.0404616        
+  3      0.0386750           1.0120290        
+S   1
+  1      0.0165210              1.000000E+00
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+  1      0.0165210              1.000000E+00
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+  1      0.0047000              1.0000000
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+  1      0.0047000              1.0000000
+
+CALCIUM
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+  1  35264.8600000              1.813501E-03     
+  2   5295.5030000              1.388493E-02     
+  3   1206.0200000              6.836162E-02     
+  4    339.6839000              2.356188E-01     
+  5    108.6264000              4.820639E-01     
+  6     36.9210300              3.429819E-01     
+S   6
+  1    706.3096000              2.448225E-03
+  2    167.8187000              3.241504E-02
+  3     53.8255800              1.226219E-01
+  4     20.0163800             -4.316965E-02
+  5      7.9702790             -6.126995E-01
+  6      3.2120590             -4.487540E-01
+P   6
+  1    706.3096000           4.020371E-03     
+  2    167.8187000           3.100601E-02     
+  3     53.8255800           1.337279E-01     
+  4     20.0163800           3.367983E-01     
+  5      7.9702790           4.631281E-01     
+  6      3.2120590           2.257532E-01     
+S   6
+  1     14.1951800              1.084500E-02
+  2      4.8808280              2.088333E-01
+  3      2.1603900              3.150338E-02
+  4      0.9878990             -5.526518E-01
+  5      0.4495170             -5.437997E-01
+  6      0.1873870             -6.669342E-02
+P   6
+  1     14.1951800          -1.289621E-02     
+  2      4.8808280          -1.025198E-02     
+  3      2.1603900           1.959781E-01     
+  4      0.9878990           4.357933E-01     
+  5      0.4495170           3.996452E-01     
+  6      0.1873870           9.713636E-02     
+S   3
+  1      1.0322710             -4.439720E-02
+  2      0.3811710             -3.284563E-01
+  3      0.0651310              1.163010E+00
+P   3
+  1      1.0322710          -0.4298621        
+  2      0.3811710           0.006935829      
+  3      0.0651310           0.9705933        
+S   1
+  1      0.0260100              1.000000E+00
+P   1
+  1      0.0260100              1.000000E+00
+S   1
+  1      0.0071000              1.0000000
+P   1
+  1      0.0071000              1.0000000
+
+
+

data/basis/6-31+g_star

@@ -0,0 +1,655 @@
+LITHIUM
+S   6
+  1    642.4189200              0.0021426        
+  2     96.7985150              0.0162089        
+  3     22.0911210              0.0773156        
+  4      6.2010703              0.2457860        
+  5      1.9351177              0.4701890        
+  6      0.6367358              0.3454708        
+S   3
+  1      2.3249184             -0.0350917
+  2      0.6324306             -0.1912328
+  3      0.0790534              1.0839878
+P   3
+  1      2.3249184              0.0089415
+  2      0.6324306              0.1410095
+  3      0.0790534              0.9453637
+S   1
+  1      0.0359620              1.0000000
+P   1
+  1      0.0359620              1.0000000
+S   1
+  1      0.0074000              1.0000000
+P   1
+  1      0.0074000              1.0000000
+D   1
+  1      0.2000000              1.0000000
+
+BERYLLIUM
+S   6
+  1   1264.5857000              0.0019448        
+  2    189.9368100              0.0148351        
+  3     43.1590890              0.0720906        
+  4     12.0986630              0.2371542        
+  5      3.8063232              0.4691987        
+  6      1.2728903              0.3565202        
+S   3
+  1      3.1964631             -0.1126487
+  2      0.7478133             -0.2295064
+  3      0.2199663              1.1869167
+P   3
+  1      3.1964631              0.0559802
+  2      0.7478133              0.2615506
+  3      0.2199663              0.7939723
+S   1
+  1      0.0823099              1.0000000
+P   1
+  1      0.0823099              1.0000000
+S   1
+  1      0.0207000              1.0000000
+P   1
+  1      0.0207000              1.0000000
+D   1
+  1      0.4000000              1.0000000
+
+BORON
+S   6
+  1   2068.8823000              0.0018663        
+  2    310.6495700              0.0142515        
+  3     70.6830330              0.0695516        
+  4     19.8610800              0.2325729        
+  5      6.2993048              0.4670787        
+  6      2.1270270              0.3634314        
+S   3
+  1      4.7279710             -0.1303938
+  2      1.1903377             -0.1307889
+  3      0.3594117              1.1309444
+P   3
+  1      4.7279710              0.0745976
+  2      1.1903377              0.3078467
+  3      0.3594117              0.7434568
+S   1
+  1      0.1267512              1.0000000
+P   1
+  1      0.1267512              1.0000000
+S   1
+  1      0.0315000              1.0000000
+P   1
+  1      0.0315000              1.0000000
+D   1
+  1      0.6000000              1.0000000
+
+CARBON
+S   6
+  1   3047.5249000              0.0018347        
+  2    457.3695100              0.0140373        
+  3    103.9486900              0.0688426        
+  4     29.2101550              0.2321844        
+  5      9.2866630              0.4679413        
+  6      3.1639270              0.3623120        
+S   3
+  1      7.8682724             -0.1193324
+  2      1.8812885             -0.1608542
+  3      0.5442493              1.1434564
+P   3
+  1      7.8682724              0.0689991
+  2      1.8812885              0.3164240
+  3      0.5442493              0.7443083
+S   1
+  1      0.1687144              1.0000000
+P   1
+  1      0.1687144              1.0000000
+S   1
+  1      0.0438000              1.0000000
+P   1
+  1      0.0438000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+NITROGEN
+S   6
+  1   4173.5110000              0.0018348        
+  2    627.4579000              0.0139950        
+  3    142.9021000              0.0685870        
+  4     40.2343300              0.2322410        
+  5     12.8202100              0.4690700        
+  6      4.3904370              0.3604550        
+S   3
+  1     11.6263580             -0.1149610
+  2      2.7162800             -0.1691180
+  3      0.7722180              1.1458520
+P   3
+  1     11.6263580              0.0675800
+  2      2.7162800              0.3239070
+  3      0.7722180              0.7408950
+S   1
+  1      0.2120313              1.0000000
+P   1
+  1      0.2120313              1.0000000
+S   1
+  1      0.0639000              1.0000000
+P   1
+  1      0.0639000              1.0000000
+D   1
+  1      0.8000000              1.0000000
+
+OXYGEN
+S   6
+  1   5484.6717000              0.0018311        
+  2    825.2349500              0.0139501        
+  3    188.0469600              0.0684451        
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+  3    860.4740000              0.0690970        
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+  5      5.4521500              0.4535270
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+  3    969.8570000              0.06870730       
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+  5     87.3695000              0.48221400       
+  6     29.6867000              0.34204300       
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+POTASSIUM
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+  2   4744.3300000              1.399403E-02     
+  3   1080.4190000              6.887129E-02     
+  4    304.2338000              2.369760E-01     
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+  2   5295.5030000              1.388493E-02     
+  3   1206.0200000              6.836162E-02     
+  4    339.6839000              2.356188E-01     
+  5    108.6264000              4.820639E-01     
+  6     36.9210300              3.429819E-01     
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+  5      7.9702790             -0.6126995
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+  2      0.3811710              0.0069358
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+  1      0.2000000              1.0000000
+
+

data/basis/6-311++g_2d_2p

@@ -0,0 +1,735 @@
+HYDROGEN
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+  1     33.8650000              0.0254938        
+  2      5.0947900              0.1903730        
+  3      1.1587900              0.8521610        
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+  1      1.5000000              1.0000000        
+P   1
+  1      0.3750000              1.0000000
+
+LITHIUM
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+  2    134.4330000              0.0176350        
+  3     30.4365000              0.0873434        
+  4      8.6263900              0.2809770        
+  5      2.4833200              0.6587410        
+  6      0.3031790              0.1187120        
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+  2      0.8569240              0.9430450
+  3      0.2432270             -0.0027983
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+  2      0.8569240              0.1597920
+  3      0.2432270              0.8856670
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+
+BERYLLIUM
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+  2    251.7150000              0.0175938        
+  3     57.4116000              0.0863315        
+  4     16.5171000              0.2818350        
+  5      4.8536400              0.6405940        
+  6      0.6268630              0.1444670        
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+  2      1.7407500              0.9273010
+  3      0.4858160             -0.0029717
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+
+BORON
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+  2    428.1400000              0.0165823        
+  3     97.5282000              0.0821870        
+  4     27.9693000              0.2766180        
+  5      8.2157700              0.6293160        
+  6      1.1127800              0.1737700        
+S   3
+  1     13.2415000              0.1174430
+  2      3.0016600              0.9180020
+  3      0.9128560             -0.0026510
+P   3
+  1     13.2415000              0.0418100
+  2      3.0016600              0.2365750
+  3      0.9128560              0.8162140
+S   1
+  1      0.3154540              1.0000000
+P   1
+  1      0.3154540              1.0000000
+S   1
+  1      0.0988563              1.0000000
+P   1
+  1      0.0988563              1.0000000
+S   1
+  1      0.0315000              1.0000000
+P   1
+  1      0.0315000              1.0000000
+D   1
+  1      0.8020000              1.0000000        
+D   1
+  1      0.2005000              1.0000000
+
+CARBON
+S   6
+  1   4563.2400000              0.00196665       
+  2    682.0240000              0.0152306        
+  3    154.9730000              0.0761269        
+  4     44.4553000              0.2608010        
+  5     13.0290000              0.6164620        
+  6      1.8277300              0.2210060        
+S   3
+  1     20.9642000              0.1146600
+  2      4.8033100              0.9199990
+  3      1.4593300             -0.0030307
+P   3
+  1     20.9642000              0.0402487
+  2      4.8033100              0.2375940
+  3      1.4593300              0.8158540
+S   1
+  1      0.4834560              1.0000000
+P   1
+  1      0.4834560              1.0000000
+S   1
+  1      0.1455850              1.0000000
+P   1
+  1      0.1455850              1.0000000
+S   1
+  1      0.0438000              1.0000000
+P   1
+  1      0.0438000              1.0000000
+D   1
+  1      1.2520000              1.0000000        
+D   1
+  1      0.3130000              1.0000000
+
+NITROGEN
+S   6
+  1   6293.4800000              0.00196979       
+  2    949.0440000              0.0149613        
+  3    218.7760000              0.0735006        
+  4     63.6916000              0.2489370        
+  5     18.8282000              0.6024600        
+  6      2.7202300              0.2562020        
+S   3
+  1     30.6331000              0.1119060
+  2      7.0261400              0.9216660
+  3      2.1120500             -0.0025692
+P   3
+  1     30.6331000              0.0383119
+  2      7.0261400              0.2374030
+  3      2.1120500              0.8175920
+S   1
+  1      0.6840090              1.0000000