Changed symetric_fock_tc into symmetric_fock_tc

bugfix davidson recontraction + update

.drone.yml

@@ -0,0 +1,52 @@
+---
+kind: pipeline
+type: docker
+name: gfortran-debug
+
+clone:
+  depth: 10
+
+steps:
+
+- name: configure
+  image: scemama666/qp2_env
+  commands:
+  - ./configure -i all -c ./config/gfortran_debug.cfg
+  - bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
+  - bash -c "source quantum_package.rc ; exec qp_plugins install champ"
+
+- name: compile
+  image: scemama666/qp2_env
+  commands:
+  - bash -c "source quantum_package.rc ; exec ninja"
+
+- name: testing
+  image: scemama666/qp2_env
+  commands:
+  - bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
+
+---
+kind: pipeline
+type: docker
+name: gfortran-avx
+
+clone:
+  depth: 10
+
+steps:
+
+- name: configure
+  image: scemama666/qp2_env
+  commands:
+  - ./configure -i all -c ./config/gfortran_avx.cfg
+
+- name: compile
+  image: scemama666/qp2_env
+  commands:
+  - bash -c "source quantum_package.rc ; exec ninja"
+
+- name: testing
+  image: scemama666/qp2_env
+  commands:
+  - bash -c "source quantum_package.rc ; exec qp_test -a"
+

.github/workflows/compilation.yml

@@ -0,0 +1,59 @@
+name: QP Compilation
+
+on:
+  push:
+    branches:
+    - master
+    - dev-stable
+  pull_request:
+    branches:
+    - dev-stable
+    - master
+
+
+jobs:
+
+  configuration:
+    runs-on: ubuntu-20.04
+    name: Dependencies
+
+    steps:
+       - name: install dependencies
+         run: |
+           sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
+
+  compilation:
+    name: Compilation
+    runs-on: ubuntu-20.04
+
+    steps:
+       - uses: actions/checkout@v3
+       - name: Restore configuration
+         id: restore
+         uses: actions/cache@v3
+         continue-on-error: false
+         with:
+           key: qp2-config
+           fail-on-cache-miss: true
+           path: |
+             external/opampack/
+             include/
+             lib/
+             lib64/
+             libexec/
+           restore-keys: qp2-
+       - name: Configuration
+         run: |
+              ./configure -i ninja || :
+              ./configure -i docopt || :
+              ./configure -i resultsFile || :
+              ./configure -i bats || :
+              ./configure -i trexio-nohdf5 || :
+              ./configure -i qmckl || :
+              ./configure -c ./config/gfortran_debug.cfg
+       - name: Compilation
+         run: |
+              bash -c "source quantum_package.rc ; exec ninja"
+
+
+

.github/workflows/configuration.yml

@@ -0,0 +1,75 @@
+name: QP Configuration
+
+on:
+  push:
+    branches:
+    - master
+#   - ci
+  pull_request:
+    branches:
+    - master
+  schedule:
+  - cron: "23 22 * * 6"
+
+
+jobs:
+
+  configuration:
+    runs-on: ubuntu-20.04
+    name: Dependencies
+
+    steps:
+       - uses: actions/checkout@v3
+       - name: Install dependencies
+         run: |
+           sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config libhdf5-dev
+       - name: zlib
+         run: |
+              ./configure -i zlib || echo OK
+       - name: ninja
+         run: |
+              ./configure -i ninja || echo OK
+       - name: zeromq
+         run: |
+              ./configure -i zeromq || echo OK
+       - name: f77zmq
+         run: |
+              ./configure -i f77zmq || echo OK
+       - name: gmp
+         run: |
+              ./configure -i gmp || echo OK
+       - name: ocaml
+         run: |
+              ./configure -i ocaml || echo OK
+       - name: docopt
+         run: |
+              ./configure -i docopt || echo OK
+       - name: resultsFile
+         run: |
+              ./configure -i resultsFile || echo OK
+       - name: bats
+         run: |
+              ./configure -i bats || echo OK
+       - name: trexio-nohdf5
+         run: |
+              ./configure -i trexio-nohdf5 || echo OK
+       - name: trexio
+         run: |
+              ./configure -i trexio || echo OK
+       - name: qmckl
+         run: |
+              ./configure -i qmckl || echo OK
+       - name: Final check
+         run: |
+              ./configure -c config/gfortran_debug.cfg
+       - name: Cache
+         uses: actions/cache@v3
+         with:
+           key: qp2-config
+           path: |
+             external/opampack/
+             include/
+             lib/
+             lib64/
+             libexec/
+

.gitignore

@@ -5,7 +5,10 @@ build.ninja
 .ninja_deps
 bin/
 lib/
+lib64/
+libexec/
 config/qp_create_ninja.pickle
 src/*/.gitignore
 ezfio_interface.irp.f
 share
+*.swp

.gitmodules

@@ -0,0 +1,9 @@
+[submodule "external/ezfio"]
+	path = external/ezfio
+	url = https://gitlab.com/scemama/ezfio.git
+[submodule "external/irpf90"]
+	path = external/irpf90
+	url = https://gitlab.com/scemama/irpf90.git
+[submodule "external/qp2-dependencies"]
+	path = external/qp2-dependencies
+	url = https://github.com/QuantumPackage/qp2-dependencies.git

.readthedocs.yaml

@@ -0,0 +1,32 @@
+# .readthedocs.yaml
+# Read the Docs configuration file
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
+# Required
+version: 2
+
+# Set the OS, Python version and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+    # You can also specify other tool versions:
+    # nodejs: "19"
+    # rust: "1.64"
+    # golang: "1.19"
+
+# Build documentation in the "docs/" directory with Sphinx
+sphinx:
+  configuration: docs/source/conf.py
+
+# Optionally build your docs in additional formats such as PDF and ePub
+# formats:
+#    - pdf
+#    - epub
+
+# Optional but recommended, declare the Python requirements required
+# to build your documentation
+# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
+python:
+   install:
+   - requirements: docs/requirements.txt

.travis.yml

@@ -1,40 +0,0 @@
-#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
-    - wget
-
-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 

AUTHORS

@@ -0,0 +1,22 @@
+# If you contributed to this software, please make a pull request to add your
+# name to this list (alphabetical order of the last name)
+
+- Thomas Applencourt
+- Anouar Benali
+- Michel Caffarel
+- Vijay Gopal Chilkuri
+- Yann Damour
+- Grégoire David
+- Anthony Ferté
+- Yann Garniron
+- Kevin Gasperich
+- Emmanuel Giner
+- Fabris Kossoski
+- Pierre-François Loos
+- Jean-Paul Malrieu
+- Julien Paquier
+- Barthélémy Pradines
+- Peter Reinhardt
+- Anthony Scemama
+- Julien Toulouse
+- Mickaël Véril

GITHUB.md

@@ -13,12 +13,6 @@ dev:
 bugfix:
   A fork of the *master* on which the bug fixes are made.
 
-dev-lcpq:
-  Toulouse development branch  
-
-dev-lct:
-  Paris development branch  
-
 gh-pages:
   This is an independent branch, containing only the web site of QP2.
 

INSTALL.rst

@@ -2,9 +2,9 @@
 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>`_.
+|qp| can be downloaded on GitHub as an `archive
+<https://github.com/QuantumPackage/qp2/releases>`_ or as a `git
+repository <https://github.com/QuantumPackage/qp2>`_.
 
 .. code:: bash
 
@@ -19,14 +19,31 @@ Before anything, go into your :file:`quantum_package` directory and run
 
 
 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*.
+sets all the environment variables required for the normal operation of
+|qp|. It will also initialize the git submodules that are
+required, and tell you which external dependencies are missing and need to be
+installed. The required dependencies are located in the
+`external/qp2-dependencies` directory, such that once |qp| is configured the
+internet connection is not needed any more.
 
-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
+inform you what is missing) source the :file:`quantum_package.rc` in order to
+load all environment variables and compile |QP|.
 
-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|. 
+Now all the requirements are met, you can compile the programs using
+
+.. code:: bash
+
+   make
+
+
+Installation of dependencies via a Conda environment
+====================================================
+
+.. code:: bash
+
+  conda env create -f qp2.yml
+
 
 
 Requirements
@@ -36,7 +53,7 @@ Requirements
 - Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
 - `GNU make`_
 - `Autoconf`_
-- `Python`_ > 2.6
+- `Python`_ > 3.7
 - |IRPF90| : Fortran code generator
 - |EZFIO| : Easy Fortran Input/Output library generator
 - |BLAS| and |LAPACK|
@@ -44,10 +61,9 @@ Requirements
 - `GNU Patch`_
 - |ZeroMQ| : networking library
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
-- |OCaml| compiler with |OPAM| package manager 
-- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
-- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
+- |OCaml| compiler with |OPAM| package manager
 - |Ninja| : a parallel build system
+- |pkg-config| : a tool which returns information about installed libraries
 
 
 When all the dependencies have been installed, go into the :file:`config`
@@ -57,8 +73,8 @@ architecture. Modify it if needed, and run :command:`configure` with
 
 .. code:: bash
 
-   cp ./config/gfortran.example config/gfortran.cfg
-   ./configure -c config/gfortran.cfg
+   cp ./config/gfortran.example config/gfortran_avx.cfg
+   ./configure -c config/gfortran_avx.cfg
 
 
 .. note::
@@ -74,50 +90,38 @@ 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: 
+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>
+   ./configure -i <package>
 
-The following packages are supported by the :command:`configure` installer: 
+The following packages are supported by the :command:`configure` installer:
 
-* ninja 
-* irpf90 
-* zeromq 
+* ninja
+* zeromq
 * f77zmq
 * gmp
-* libcap
-* bwrap
-* ocaml  ( :math:`\approx` 10 minutes)
-* ezfio 
-* docopt 
-* resultsFile 
+* ocaml  (:math:`\approx` 5 minutes)
+* docopt
+* resultsFile
 * bats
+* zlib
 
-Example: 
+Example:
 
 .. code:: bash
 
-   ./configure -i ezfio
+   ./configure -i ninja
 
-.. 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|.
-
+If the :command:`configure` executable does not succeed in installing a specific
+dependency, you should try to install the dependency on your system by yourself.
 
 Before doing anything below, try to install the packages with your package manager
 (:command:`apt`, :command:`yum`, etc).
@@ -140,7 +144,15 @@ IRPF90
 ------
 
 *IRPF90* is a Fortran code generator for programming using the Implicit Reference
-to Parameters (IRP) method. 
+to Parameters (IRP) method.
+
+If you have *pip* for Python2, you can do
+
+.. code:: bash
+
+   python3 -m pip install --user irpf90
+
+Otherwise,
 
 * Download the latest version of IRPF90
   here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
@@ -194,7 +206,7 @@ ZeroMQ and its Fortran binding
 
 .. code:: bash
 
-   cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
+   cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
 
 
 Zlib
@@ -247,53 +259,6 @@ With Debian or Ubuntu, you can use
    sudo apt install libgmp-dev
 
 
-libcap
-------
-
-Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
-
-* Download the latest version of libcap here:
-  `<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
-  and move it in the :file:`${QP_ROOT}/external` directory
-
-* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
-  the following command
-
-.. code:: bash
-
-   prefix=$QP_ROOT make install
-
-With Debian or Ubuntu, you can use
-
-.. code:: bash
-
-   sudo apt install libcap-dev
-
-
-Bubblewrap
-----------
-
-Bubblewrap is an unprivileged sandboxing tool.
-
-* Download Bubblewrap here:
-  `<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
-  and move it in the :file:`${QP_ROOT}/external` directory
-
-* Extract the archive, go into the :file:`bubblewrap-*` directory and run
-  the following commands
-
-.. code:: bash
-
-    ./configure --prefix=$QP_ROOT && make -j 8
-    make install-exec-am
-
-
-With Debian or Ubuntu, you can use
-
-.. code:: bash
-
-   sudo apt install bubblewrap
-
 
 
 OCaml
@@ -312,57 +277,46 @@ OCaml
   `<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 
+* If you use OCaml only with |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
 
   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 --comp=4.07.1
+      opam init --comp=4.11.1
       eval `${QP_ROOT}/bin/opam env`
 
   If the installation fails because of bwrap, you can initialize opam using:
 
   .. code:: bash
 
-      opam init --disable-sandboxing --comp=4.07.1
+      opam init --disable-sandboxing --comp=4.11.1
       eval `${QP_ROOT}/bin/opam env`
 
 * Install the required external OCaml libraries
 
   .. code:: bash
 
-      opam install ocamlbuild cryptokit zmq 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`
+      opam install ocamlbuild zmq sexplib ppx_sexp_conv ppx_deriving getopt
 
 
 Docopt
@@ -370,11 +324,11 @@ Docopt
 
 *Docopt* is a Python package defining a command-line interface description language.
 
-If you have *pip* for Python2, you can do 
+If you have *pip* for Python3, you can do
 
 .. code:: bash
 
-   pip2 install --user docopt
+   python3 -m pip install --user docopt
 
 Otherwise,
 
@@ -385,3 +339,18 @@ Otherwise,
 * Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
 
 
+resultsFile
+-----------
+
+*resultsFile* is a Python package to extract data from output files of quantum chemistry
+codes.
+
+If you have *pip* for Python3, you can do
+
+.. code:: bash
+
+   python3 -m pip install --user resultsFile
+
+
+
+

Makefile

@@ -2,4 +2,4 @@ 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
+	@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo ''  ; ./configure --help' | more

README.md

@@ -1,6 +1,14 @@
-# Quantum Package 2.1
+**Important**: The Intel ifx compiler is not able to produce correct
+executables for Quantum Package. Please use ifort as long as you can, and
+consider switching to gfortran in the long term.
 
-<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
+---
+
+
+# Quantum Package 2.2
+
+<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
+<img src="https://trex-coe.eu/sites/default/files/styles/responsive_no_crop/public/2021-12/Risorsa%2014_0.png"  width="250">
 
 
 [![DOI](https://zenodo.org/badge/167513335.svg)](https://zenodo.org/badge/latestdoi/167513335)
@@ -34,19 +42,35 @@ https://arxiv.org/abs/1902.08154
 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
 * [Read the documentation](https://quantum-package.readthedocs.io) 
 
+# Discussion list
+
+For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` .
+You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
+
+
 # Build status
 
-* Master [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
-* Development [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=dev)](https://travis-ci.org/QuantumPackage/qp2)
+* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
+* Development [![dev build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=dev)](https://travis-ci.org/QuantumPackage/qp2)
 * Documentation [![Documentation Status](https://readthedocs.org/projects/quantum-package/badge/?version=master)](https://quantum-package.readthedocs.io/en/master/?badge=master)
 
 
 
 # Credits
 
+* [TREX Center of Excellence](https://trex-coe.eu)
+* [ERC PTEROSOR](https://lcpq.github.io/PTEROSOR)
 * [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)
 
+
+------------------------------
+
+<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
+
+[TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
+
+[PTEROSOR](https://lcpq.github.io/PTEROSOR) project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).

RELEASE_NOTES.org

@@ -0,0 +1,121 @@
+#+TITLE: Quantum Package Release notes
+
+* Version 2.3
+
+** Changes
+
+  - Introduced DFT-based basis set correction
+  - Use OpamPack for OCaml
+  - Configure adapted for ARM
+  - Added many types of integrals
+  - Accelerated four-index transformation
+  - Added transcorrelated SCF
+  - Added bi-orthonormal transcorrelated CIPSI
+  - Added Cholesky decomposition of AO integrals
+  - Added CCSD and CCSD(T)
+  - Added MO localization
+  - Changed coupling parameters for ROHF
+  - General Davidson algorithm
+  - Accelerated restore_symmetry
+  - Point charges in the Hamiltonian
+  - Removed cryptokit dependency in OCaml
+  - Using now standard convention in RDM
+  - Added molecular properties
+  - Added GTOs with complex exponent
+
+*** TODO: take from dev
+  - Updated version of f77-zmq
+  - Started to introduce shells in AOs
+  - Added ECMD UEG functional
+
+* Version 2.2
+
+** Changes
+
+  - Python3 replaces Python2
+  - Travis CI uses 3 jobs
+  - Moved Travis scripts into ~travis~ directory
+  - IRPF90 and EZFIO are now git submodules
+  - Now basis sets should be downloaded from basis-set-exchange website
+  - Added ~bse~ in the installable tools
+  - Documentation in ~src/README.rst~
+  - Added two-body reduced density matrix
+  - Added basis set correction
+  - Added CAS-based on-top density functional
+  - Improve PT2 computation for excited-states: Mostly 2x2
+    diagonalization, and some (n+1)x(n+1) diagonalizations
+  - Error bars for stochastic variance and norm of the perturbed wave function
+  - Improve PT2-matching for excited-states
+  - Compute the overlap of PT2 excited states
+  - Renamed SOP into CFG
+  - Improved parallelism in PT2 by splitting tasks
+  - Use max in multi-state PT2 instead of sum for the selection weight
+  - Added seniority
+  - Added excitation_max
+  - More tasks for distribueted Davidson
+  - Random guess vectors in Davidson have zeros to preserve symmetry
+  - Disk-based Davidson when too much memory is required
+  - Fixed bug in DIIS
+  - Fixed bug in molden (Au -> Angs)
+  - Fixed bug with non-contiguous MOs in active space and deleter MOs
+  - Complete network-free installation
+  - Fixed bug in selection when computing full PT2
+
+** User interface
+
+  - Added ~qp_basis~ script to install a basis set from the ~bse~
+    command-line tool
+  - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
+ ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
+    large wave functions
+  - Removed ~etc/ninja.rc~
+  - Added flag to specify if the AOs are normalized
+  - Added flag to specify if the primitive Gaussians are normalized
+  - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
+  - Davidson convergence threshold can be adapted from PT2
+  - In ~density_for_dft~, ~no_core_density~ is now a logical
+  - Default for ~weight_selection~ has changed from 2 to 1
+  - Nullify_small_elements in matrices to keep symmetry
+  - Default of density functional changed from LDA to PBE
+  - Added ~no_vvvv_integrals~ flag
+  - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
+  - Added ~print_energy~
+  - Added ~print_hamiltonian~
+  - Added input for two body RDM
+  - Added keyword ~save_wf_after_selection~
+  - Added a ~restore_symm~ flag to enforce the restoration of
+    symmetry in matrices
+  - qp_export_as_tgz exports also plugin codes
+  - Added a basis module containing basis set information
+  - Added qp_run truncate_wf
+
+** Code
+
+  - Many bug fixes
+  - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
+  - Changed ~occ_pattern~ to ~configuration~
+  - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
+  - Added possible imaginary part in OCaml MO coefficients
+  - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
+  - Added flag ~is_periodic~ for periodic systems
+  - Possibilities to handle complex integrals and complex MOs
+  - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
+  - Removed Schwarz test and added logical functions
+ ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
+  - Introduced type for ~pt2_data~
+  - Banned excitations are used with far apart localized MOs
+  - S_z2_Sz is now included in S2
+  - S^2 in single precision
+  - Added Shank function
+  - Added utilities for periodic calculations
+  - Added ~V_ne_psi_energy~
+  - Added ~h_core_guess~ routine
+  - Fixed Laplacians in real space (indices)
+  - Added LIB file to add extra libs in plugin
+  - Using Intel IPP for sorting when using Intel compiler
+  - Removed parallelism in sorting
+  - Compute banned_excitations from exchange integrals to accelerate with local MOs
+
+
+
+

REPLACE

@@ -1,5 +1,4 @@
 # This file contains all the renamings that occured between qp1 and qp2.
-#
 qp_name aa_operator_bielec -r aa_operator_two_e
 qp_name ac_operator_bielec -r ac_operator_two_e
 qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
@@ -222,6 +221,11 @@ qp_name potential_sr_xc_beta_ao_lda  --rename=potential_xc_beta_ao_sr_lda
 qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
 qp_name potential_sr_xc_beta_ao_pbe  --rename=potential_xc_beta_ao_sr_pbe
 qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
+qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
+qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
+qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
+qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
+qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
 qp_name psi_energy_bielec -r psi_energy_two_e
 qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
 qp_name read_ao_integrals --rename=read_ao_two_e_integrals
@@ -240,3 +244,12 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
 qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
 qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
 qp_name write_mo_integrals --rename=write_mo_two_e_integrals
+qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
+qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
+qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
+qp_name mo_integrals_e_n -r mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e

TODO

@@ -1,43 +0,0 @@
-# qpsh
- 
-* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
-
-# Exterieur
-
-* 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:
-
-  * Mettre le mp2 comme exercice
-  * Interfaces : molden/fcidump
-
-# Programmers doc:
-
-  * Example  : Simple Hartree-Fock program from scratch
-  * Examples : subroutine example_module
-
-# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
-
-# Config file for Cray
-
-# Documentation de /etc
-
-Ajouter les symetries dans devel
-
-IMPORTANT:
-
-Davidson Diagonalization
-------------------------
-
- Not enough memory: aborting in davidson_diag_hjj_sjj
-
-
-qp man does not find the programs in external plugins

VERSION

@@ -0,0 +1 @@
+2.3.1

bin/python

@@ -0,0 +1,4 @@
+#!/bin/bash
+
+exec python3 $@
+

bin/qp_basis

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 
 """
@@ -12,7 +12,7 @@ Usage:
 
 """
 
-from __future__ import print_function
+
 import sys
 import os
 import subprocess

bin/qp_convert_output_to_ezfio

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 """
 convert output of GAMESS/GAU$$IAN to ezfio
 
@@ -22,7 +22,7 @@ try:
     QP_ROOT = os.environ["QP_ROOT"]
     QP_EZFIO = os.environ["QP_EZFIO"]
 except KeyError:
-    print "Error: QP_ROOT environment variable not found."
+    print("Error: QP_ROOT environment variable not found.")
     sys.exit(1)
 else:
     sys.path = [QP_EZFIO + "/Python",
@@ -30,10 +30,11 @@ else:
                 QP_ROOT + "/install",
                 QP_ROOT + "/scripts"] + sys.path
 
+from resultsFile import *
 try:
     from resultsFile import *
 except:
-    print "Error: resultsFile Python library not installed"
+    print("Error: resultsFile Python library not installed")
     sys.exit(1)
 
 
@@ -48,17 +49,17 @@ def write_ezfio(res, filename):
     # |_ |  _   _ _|_ ._ _  ._   _
     # |_ | (/_ (_  |_ | (_) | | _>
     #
-    print "Electrons\t...\t",
+    print("Electrons\t...\t", end=' ')
     ezfio.set_electrons_elec_alpha_num(res.num_alpha)
     ezfio.set_electrons_elec_beta_num(res.num_beta)
-    print "OK"
+    print("OK")
 
     #
     # |\ |      _ |  _  o
     # | \| |_| (_ | (/_ |
     #
 
-    print "Nuclei\t\t...\t",
+    print("Nuclei\t\t...\t", end=' ')
     # ~#~#~#~ #
     # I n i t #
     # ~#~#~#~ #
@@ -93,24 +94,23 @@ def write_ezfio(res, filename):
 
     # Transformt H1 into H
     import re
-    p = re.compile(ur'(\d*)$')
+    p = re.compile(r'(\d*)$')
     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"
+    print("OK")
 
     #                 _
     #   /\   _   _   |_)  _.  _ o  _
     #  /--\ (_) _>   |_) (_| _> | _>
     #
 
-    print "AOS\t\t...\t",
+    print("AOS\t\t...\t", end=' ')
     # ~#~#~#~ #
     # I n i t #
     # ~#~#~#~ #
 
-    import string
     at = []
     num_prim = []
     power_x = []
@@ -120,6 +120,7 @@ def write_ezfio(res, filename):
     exponent = []
 
     res.convert_to_cartesian()
+
     # ~#~#~#~#~#~#~ #
     # P a r s i n g #
     # ~#~#~#~#~#~#~ #
@@ -131,9 +132,9 @@ def write_ezfio(res, filename):
                 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"))
+        power_x.append(str.count(s, "x"))
+        power_y.append(str.count(s, "y"))
+        power_z.append(str.count(s, "z"))
         coefficient.append(b.coef)
         exponent.append([p.expo for p in b.prim])
 
@@ -175,20 +176,91 @@ def write_ezfio(res, filename):
     ezfio.set_ao_basis_ao_expo(expo)
     ezfio.set_ao_basis_ao_basis("Read by resultsFile")
 
-    print "OK"
+    print("OK")
+
+    #   _
+    #  |_)  _.  _ o  _
+    #  |_) (_| _> | _>
+    #
+
+    print("Basis\t\t...\t", end=' ')
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    coefficient = []
+    exponent = []
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    inucl = {}
+    for i, a in enumerate(res.geometry):
+       inucl[a.coord] = i
+
+    nbasis = 0
+    nucl_index = []
+    curr_center = -1
+    nucl_shell_num = []
+    ang_mom = []
+    nshell = 0
+    nshell_tot = 0
+    shell_index = []
+    shell_prim_num = []
+    for b in res.basis:
+        s = b.sym
+        if str.count(s, "y") + str.count(s, "x") == 0:
+          c = inucl[b.center]
+          nshell += 1
+          nshell_tot += 1
+          if c != curr_center:
+             curr_center = c
+             nucl_shell_num.append(nshell)
+             nshell = 0
+          nbasis += 1
+          nucl_index.append(c+1)
+          coefficient += b.coef[:len(b.prim)]
+          exponent += [p.expo for p in b.prim]
+          ang_mom.append(str.count(s, "z"))
+          shell_prim_num.append(len(b.prim))
+          shell_index += [nshell_tot] * len(b.prim)
+
+    shell_num = len(ang_mom)
+    assert(shell_index[0] == 1)
+    assert(shell_index[-1] == shell_num)
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_basis_basis("Read from ResultsFile")
+    ezfio.set_basis_shell_num(shell_num)
+    ezfio.set_basis_basis_nucleus_index(nucl_index)
+    ezfio.set_basis_prim_num(len(coefficient))
+
+    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+    ezfio.set_basis_prim_coef(coefficient)
+    ezfio.set_basis_prim_expo(exponent)
+    ezfio.set_basis_shell_ang_mom(ang_mom)
+    ezfio.set_basis_shell_prim_num(shell_prim_num)
+    ezfio.set_basis_shell_index(shell_index)
+
+    print("OK")
 
     #                _
     # |\/|  _   _   |_)  _.  _ o  _
     # |  | (_) _>   |_) (_| _> | _>
     #
 
-    print "MOS\t\t...\t",
+    print("MOS\t\t...\t", end=' ')
     # ~#~#~#~ #
     # I n i t #
     # ~#~#~#~ #
 
     MoTag = res.determinants_mo_type
     ezfio.set_mo_basis_mo_label('Orthonormalized')
+    ezfio.set_determinants_mo_label('Orthonormalized')
     MO_type = MoTag
     allMOs = res.mo_sets[MO_type]
 
@@ -205,9 +277,9 @@ def write_ezfio(res, filename):
         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)
+    closed = [x[1] for x in closed]
+    active = [x[1] for x in active]
+    virtual = [x[1] for x in virtual]
     MOindices = closed + active + virtual
 
     MOs = []
@@ -223,25 +295,39 @@ def write_ezfio(res, filename):
         MOmap[i] = MOindices.index(i)
 
     energies = []
-    for i in xrange(mo_num):
+    for i in range(mo_num):
         energies.append(MOs[i].eigenvalue)
 
+    OccNum = []
     if res.occ_num is not None:
-        OccNum = []
         for i in MOindices:
             OccNum.append(res.occ_num[MO_type][i])
+    else:
+        for i in range(res.num_beta):
+            OccNum.append(2.)
+        for i in range(res.num_beta,res.num_alpha):
+            OccNum.append(1.)
 
-        while len(OccNum) < mo_num:
+    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  = [i.sym for i in res.mo_sets[MO_type]]
+    for i in range(len(sym)):
         sym[MOmap[i]] = sym0[i]
 
+    irrep = {}
+    for i in sym:
+      irrep[i] = 0
+
+    for i, j in enumerate(irrep.keys()):
+      irrep[j] = i+1
+
+    sym = [ irrep[k] for k in sym ]
+
     MoMatrix = []
-    for i in xrange(len(MOs)):
+    for i in range(len(MOs)):
         m = MOs[i]
         for coef in m.vector:
             MoMatrix.append(coef)
@@ -254,12 +340,14 @@ def write_ezfio(res, filename):
     # ~#~#~#~#~ #
 
     ezfio.set_mo_basis_mo_num(mo_num)
-    ezfio.set_mo_basis_mo_occ(OccNum)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
-    print "OK"
+    ezfio.set_mo_basis_mo_occ(OccNum)
+    ezfio.set_mo_basis_mo_symmetry(sym)
+
+    print("OK")
 
 
-    print "Pseudos\t\t...\t",
+    print("Pseudos\t\t...\t", end=' ')
     try:
         lmax = 0
         nucl_charge_remove = []
@@ -316,8 +404,6 @@ def write_ezfio(res, filename):
         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)
@@ -327,7 +413,7 @@ def write_ezfio(res, filename):
     else:
         ezfio.set_pseudo_do_pseudo(True)
 
-    print "OK"
+    print("OK")
 
 
 
@@ -335,7 +421,7 @@ def write_ezfio(res, filename):
 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)
+#    file_path = os.path.abspath(file_path)
     return file_path
 
 
@@ -354,15 +440,15 @@ if __name__ == '__main__':
     except:
         raise
     else:
-        print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
+        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
+        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)."""
+the MOs are read from output files (not enough precision in output).""")
 

bin/qp_export_as_tgz

@@ -99,7 +99,9 @@ function find_libs () {
 }
 
 function find_exec () {
-  find ${QP_ROOT}/$1 -perm /u+x -type f
+  for i in $@ ; do
+     find ${QP_ROOT}/$i -perm /u+x -type f
+  done
 }
 
 
@@ -119,7 +121,7 @@ fi
 echo "Copying binary files"
 #     --------------------
 
-FORTRAN_EXEC=$(find_exec src)
+FORTRAN_EXEC=$(find_exec src/*/)
 if [[ -z $FORTRAN_EXEC ]] ; then
   error 'No Fortran binaries found.'
   exit 1

bin/qp_gaussian

@@ -0,0 +1,83 @@
+#!/usr/bin/env python3
+#
+"""
+Runs a Quantum Package calculation using a Gaussian input file.
+
+Usage:
+      qp_gaussian INPUT
+
+"""
+
+# Requires pymatgen (https://pymatgen.org/)
+# pip install pymatgen
+
+
+import os
+import sys
+import os.path
+
+try:
+    import qp_path
+except ImportError:
+    print("source quantum_package.rc")
+
+from docopt import docopt
+import pymatgen
+from pymatgen.io.gaussian import GaussianInput
+
+
+def main(arguments):
+
+    filename = arguments["INPUT"]
+
+    with open(filename,'r') as f:
+        text = f.read()
+
+    in_file = GaussianInput.from_string(text)
+
+    d = in_file.as_dict()
+    charge = ("%d"%(d["charge"])).replace('-','m')
+    basis  = d["basis_set"]
+    mult   = d["spin_multiplicity"]
+    natoms = len(d["molecule"]["sites"])
+    with open("g09.xyz","w") as f:
+      f.write("%d\n"%natoms)
+      f.write("%s\n"%d["title"])
+      f.write("%s\n"%in_file.get_cart_coords())
+
+    if basis is None:
+       print("Basis set not found. Use '/' before basis set")
+       sys.exit(1)
+
+    command = f"rm -rf g09.ezfio"
+    os.system(command)
+
+    command = f"qp_create_ezfio -c {charge} -m {mult} g09.xyz -b {basis} -o g09.ezfio"
+    os.system(command)
+
+    command = f"rm -rf g09.xyz"
+    os.system(command)
+
+    command = f"qp_run scf g09.ezfio"
+    os.system(command)
+
+    command = f"qp_set_frozen_core g09.ezfio"
+    os.system(command)
+
+    if d["functional"] == "FCI":
+      command = f"qp_run fci g09.ezfio"
+    elif d["functional"] == "CIS":
+      command = f"qp_run cis g09.ezfio"
+    elif d["functional"] == "CISD":
+      command = f"qp_run cisd g09.ezfio"
+
+    os.system(command)
+
+    
+
+
+
+
+if __name__ == '__main__':
+    ARGUMENTS = docopt(__doc__)
+    main(ARGUMENTS)

bin/qp_name

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 
 """
 Displays the names of all the files in which the provider/subroutine/function
@@ -30,7 +30,7 @@ try:
     from docopt import docopt
     from qp_path import QP_SRC, QP_ROOT
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source quantum_package.rc")
     raise
 
 
@@ -38,7 +38,7 @@ def main(arguments):
     """Main function"""
 
     # Check that name exist in */IRPF90_man
-    print "Checking that name exists..."
+    print("Checking that name exists...")
     all_modules = os.listdir(QP_SRC)
 
     f = arguments["<name>"]+".l"
@@ -52,21 +52,21 @@ def main(arguments):
         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]  ",
+        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]  ", end=' ')
         cont = sys.stdin.read(1).strip() in ["y", "Y"]
         if not cont:
-            print "Aborted"
+            print("Aborted")
             sys.exit(1)
 
     # Now search in all the files
     if arguments["--rename"]:
-        print "Replacing..."
+        print("Replacing...")
     else:
-        print "Searching..."
+        print("Searching...")
 
     name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
 
@@ -84,15 +84,15 @@ def main(arguments):
             with open(filename, "r") as f:
                 f_in = f.read()
             if name.search(f_in):
-                print filename
+                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"
+    print("Done")
     with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
-        print >>f, "qp_name "+" ".join(sys.argv[1:])
+        print("qp_name "+" ".join(sys.argv[1:]), file=f)
 
 
 

bin/qp_plugins

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 """
 Usage:
@@ -6,6 +6,7 @@ Usage:
        qp_plugins download <url> [-n <name>]
        qp_plugins install <name>...
        qp_plugins uninstall <name>
+       qp_plugins remove    <name>
        qp_plugins update [-r <repo>]
        qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
 
@@ -24,6 +25,8 @@ Options:
 
     uninstall                 Uninstall a plugin
 
+    remove                    Uninstall a plugin
+
     update                    Update the repository 
 
     create
@@ -43,9 +46,9 @@ try:
     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)
+    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):
@@ -58,7 +61,7 @@ def save_new_module(path, l_child):
     try:
         os.makedirs(path)
     except OSError:
-        print "The module ({0}) already exists...".format(path)
+        print("The module ({0}) already exists...".format(path))
         sys.exit(1)
 
     with open(os.path.join(path, "NEED"), "w") as f:
@@ -94,7 +97,7 @@ end
 
 def get_repositories():
     l_result = [f for f in os.listdir(QP_PLUGINS) \
-                  if f not in [".gitignore", "local"] ]
+                  if f not in [".gitignore", "local", "README.rst"] ]
     return sorted(l_result)
 
 
@@ -105,7 +108,7 @@ def main(arguments):
     if arguments["list"]:
         if arguments["--repositories"]:
             for repo in get_repositories():
-                print repo
+                print(repo)
 
         else:
             # Search in QP_PLUGINS all directories with a NEED file
@@ -121,9 +124,10 @@ def main(arguments):
             for (x, y) in l_tmp:
                 d_tmp[x] = y
                 repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
-            l_repository = d_tmp.keys()
+            l_repository = list(d_tmp.keys())
             if l_repository == []:
                l_result = []
+               l_plugins = []
             else:
                 m_instance = ModuleHandler(l_repository)
                 l_plugins = [module for module in m_instance.l_module]
@@ -142,7 +146,7 @@ def main(arguments):
                 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])
+                print("%-30s %-30s"%(module, repo_of_plugin[module]))
 
 
     if arguments["create"]:
@@ -159,29 +163,29 @@ def main(arguments):
 
         path = os.path.join(QP_PLUGINS, repository, name)
 
-        print "Created plugin:"
-        print path, '\n'
+        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)
+                print("Error: {0} is not a valid module.".format(children))
                 sys.exit(1)
 
-        print "Needed modules:"
-        print l_children, '\n'
+        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("This corresponds to using the following modules:")
+        print(l_children + m_instance.l_descendant_unique(l_children), '\n')
 
-        print "Which is reduced to:"
+        print("Which is reduced to:")
         l_child_reduce = m_instance.l_reduce_tree(l_children)
-        print l_child_reduce, '\n'
+        print(l_child_reduce, '\n')
 
-        print "Installation",
+        print("Installation", end=' ')
         save_new_module(path, l_child_reduce)
 
-        print "    [ OK ]"
-        print ""
+        print("    [ OK ]")
+        print("")
         arguments["create"] = False
         arguments["install"] = True
         main(arguments)
@@ -228,7 +232,7 @@ def main(arguments):
         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()
+        l_repository = list(d_repo.keys())
 
         d_plugin = get_dict_child(l_repository)
 
@@ -236,7 +240,7 @@ def main(arguments):
         d_child.update(d_plugin)
 
         normalize_case = {}
-        for name in d_local.keys() + d_plugin.keys():
+        for name in list(d_local.keys()) + list(d_plugin.keys()):
             normalize_case[name.lower()] = name
 
         l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
@@ -244,7 +248,7 @@ def main(arguments):
         for name in l_name:
 
             if name in d_local:
-                print "{0} Is already installed".format(name)
+                print("{0} Is already installed".format(name))
 
         l_module_descendant = get_l_module_descendant(d_child, l_name)
 
@@ -252,10 +256,10 @@ def main(arguments):
 
         if l_module_to_cp:
 
-            print "Required dependencies:"
-            print l_module_to_cp
+            print("Required dependencies:")
+            print(l_module_to_cp)
 
-            print "Installation...",
+            print("Installation...", end=' ')
 
             for module_to_cp in l_module_to_cp:
                 src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@@ -269,12 +273,12 @@ def main(arguments):
                         subprocess.check_call([install])
                         os.chdir(wd)
                 except OSError:
-                    print "The src directory is broken. Please remove %s" % des
+                    print("The src directory is broken. Please remove %s" % des)
                     raise
             subprocess.check_call(["qp_create_ninja", "update"])
-            print "[ OK ]"
+            print("[ OK ]")
 
-    elif arguments["uninstall"]:
+    elif arguments["uninstall"] or arguments["remove"]:
 
         m_instance = ModuleHandler([QP_SRC])
         d_descendant = m_instance.dict_descendant
@@ -285,17 +289,17 @@ def main(arguments):
         l_failed = [name for name in l_name if name not in d_local]
 
         if l_failed:
-            print "Plugins not installed:"
+            print("Plugins not installed:")
             for name in sorted(l_failed):
-                print "%s" % name
+                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
+        print("Removing plugins:")
+        print(l_name_to_remove)
 
         for module in set(l_name_to_remove):
 
@@ -310,7 +314,7 @@ def main(arguments):
             try:
                 os.unlink(os.path.join(QP_SRC, module))
             except OSError:
-                print "%s is a core module which can't be removed" % module
+                print("%s is a core module which can't be removed" % module)
 
 
     elif arguments["update"]:
@@ -321,7 +325,7 @@ def main(arguments):
             l_repositories = get_repositories()
 
         for repo in l_repositories:
-            print "Updating ", repo
+            print("Updating ", repo)
             os.chdir(os.path.join(QP_PLUGINS,repo))
             git_cmd=["git", "pull"]
             subprocess.check_call(git_cmd)

bin/qp_reset

@@ -95,6 +95,10 @@ qp set_file $ezfio
 if [[ $dets -eq 1 ]] ; then
   rm --force -- ${ezfio}/determinants/n_det
   rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+  rm --force -- ${ezfio}/determinants/n_det_qp_edit
+  rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
+  rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz 
+
 fi
 
 if [[ $mos -eq 1 ]] ; then
@@ -103,6 +107,7 @@ if [[ $mos -eq 1 ]] ; then
       echo "Warning: You will need to re-define the MO classes"
   fi
   rm --recursive --force -- ${ezfio}/mo_basis
+  rm --recursive --force -- ${ezfio}/bi_ortho_mos
   rm --recursive --force -- ${ezfio}/work/mo_ints_*
 fi
 
@@ -110,7 +115,7 @@ 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_n_e      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

bin/qp_set_frozen_core

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 
 
 """
@@ -7,12 +7,13 @@ 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.
 
 Usage:
-      qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
+      qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
 
 Options:
     -q --query   Prints in the standard output the number of frozen MOs
-    -l --large   Use a small core
-    -s --small   Use a large core
+    -l --large   Use a large core
+    -s --small   Use a small core
+    -u --unset   Unset frozen core
 
 
 Default numbers of frozen electrons:
@@ -49,7 +50,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt
@@ -82,13 +83,16 @@ def main(arguments):
                 elif charge <= 118: n_frozen += 43
 
         elif arguments["--small"]:
+            for charge in ezfio.nuclei_nucl_charge:
                 if   charge <=   4: pass
                 elif charge <=  18: n_frozen += 1
                 elif charge <=  36: n_frozen += 5
                 elif charge <=  54: n_frozen += 9
                 elif charge <=  86: n_frozen += 18
                 elif charge <= 118: n_frozen += 27
+        elif arguments["--unset"]:
 
+              n_frozen = 0
         else:  # default                                                                      
             for charge in ezfio.nuclei_nucl_charge:
                 if   charge <=   4: pass
@@ -102,7 +106,7 @@ def main(arguments):
     mo_num = ezfio.mo_basis_mo_num
 
     if arguments["--query"]:
-        print n_frozen
+        print(n_frozen)
         sys.exit(0)
 
     if n_frozen == 0:

bin/qp_set_frozen_large_core

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 
 
 """
@@ -23,7 +23,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print "source .quantum_package.rc"
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt
@@ -62,7 +62,7 @@ def main(arguments):
     mo_num = ezfio.mo_basis_mo_num
 
     if arguments["--query"]:
-        print n_frozen
+        print(n_frozen)
         sys.exit(0)
 
     if n_frozen == 0:

bin/qp_test

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 
 """
@@ -21,8 +21,8 @@ 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`)"
+    print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+    print("(`source ${QP_ROOT}/quantum_package.rc`)")
     sys.exit(1)
 
 
@@ -46,7 +46,7 @@ def main(arguments):
                 append_bats(dirname, filenames)
     else:
         for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
-            if "IRPF90_temp" not in dirname:
+            if "IRPF90_temp" not in dirname and "external" not in dirname:
                 append_bats(dirname, filenames)
     l_bats = [y for _, y in sorted(l_bats)]
 
@@ -54,25 +54,21 @@ def main(arguments):
     os.chdir(QP_TESTS)
 
     for bats_file in l_bats:
-        print ""
-        print "-~-~-~-~-~-~"
-        print ""
-        print "Running tests for %s"%(bats_file)
-        print ""
+        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+
+            os.system(test+" python3 bats_to_sh.py "+bats_file+
                                     "| bash")
-            except:
-                if p:
-                    p.terminate()
         else:
-            subprocess.check_call(["bats", bats_file], env=os.environ)
+#           print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
+            subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
 
 
 

bin/qpsh

@@ -1,6 +1,7 @@
 #!/bin/bash
 
-export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
+REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
+export QP_ROOT=${REALPATH}/..
 
 bash --init-file <(cat << EOF
     [[ -f /etc/bashrc ]] && source /etc/bashrc 

bin/zcat

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+# On Darwin: try gzcat if available, otherwise use Python
+
+if [[ $(uname -s) = Darwin ]] ; then
+   which gzcat &> /dev/null
+   if [[ $? -eq 0 ]] ; then 
+      exec gzcat $@
+   else
+
+      exec python3 << EOF
+import sys
+import gzip
+with gzip.open("$1", "rt") as f:
+    print(f.read())
+EOF
+   fi
+else
+   SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
+   command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
+   exec $command $@
+fi
+

codemeta.json

@@ -0,0 +1,66 @@
+{
+    "@context": "https://doi.org/10.5063/schema/codemeta-2.0",
+    "@type": "SoftwareSourceCode",
+    "license": "https://spdx.org/licenses/AGPL-3.0",
+    "codeRepository": "https://github.com/QuantumPackage/qp2",
+    "dateCreated": "2014-04-01",
+    "datePublished": "2019-06-11",
+    "dateModified": "2020-02-21",
+    "downloadUrl": "https://github.com/QuantumPackage/qp2/releases/tag/2.1.2",
+    "issueTracker": "https://github.com/QuantumPackage/qp2/issues",
+    "name": "Quantum Package",
+    "version": "2.1.2",
+    "identifier": "https://doi.org/10.5281/zenodo.3677565",
+    "description": "Programming environment for wave function methods",
+    "applicationCategory": "Quantum Chemistry",
+    "funding": "ERC_863481, CoE_952165",
+    "developmentStatus": "active",
+    "referencePublication": "https://doi.org/10.1021/acs.jctc.9b00176",
+    "funder": {
+        "@type": "Organization",
+        "name": "CNRS"
+    },
+    "keywords": [
+        "selected configuration interaction",
+        "CIPSI"
+    ],
+    "programmingLanguage": [
+        "Fortran",
+        "IRPF90",
+        "OCaml",
+        "Python",
+        "C"
+    ],
+    "operatingSystem": [
+        "Linux"
+    ],
+    "softwareRequirements": [
+        "ZeroMQ"
+    ],
+    "author": [
+        {
+            "@type": "Person",
+            "@id": "https://orcid.org/0000-0003-4955-7136",
+            "givenName": "Scemama",
+            "familyName": "Anthony",
+            "email": "scemama@irsamc.ups-tlse.fr",
+            "affiliation": {
+                "@type": "Organization",
+                "name": "Laboratoire de chimie et physique quantiques, Toulouse, CNRS"
+            }
+        }
+    ],
+    "contributor": [
+        {
+            "@type": "Person",
+            "givenName": "Emmanuel",
+            "familyName": "Giner",
+            "email": "eginer@lct.jussieu.fr",
+            "affiliation": {
+                "@type": "Organization",
+                "name": "Laboratoire de Chimie Theorique, Paris, CNRS"
+            }
+        }
+    ]
+}
+

config/bull.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpiifort -shared-libgcc -shared-intel -fpic
+FC           : mpiifort -fpic -xCORE-AVX2 
 LAPACK_LIB   : -mkl=parallel 
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI  
@@ -31,7 +31,7 @@ OPENMP  : 1          ; Append OpenMP flags
 # -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 
+FCFLAGS  : -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive 
 # Profiling flags
 #################
 #

config/cray_gfortran.cfg

@@ -0,0 +1,68 @@
+# On LUMI
+# 
+# export SPACK_USER_PREFIX=$HOME/spack
+# module swap PrgEnv-cray/8.3.3 PrgEnv-gnu/8.3.3
+# module load spack/22.08
+# module load openblas/0.3.17-gcc-omp-xi
+# 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   : -L/appl/lumi/spack/22.08/0.18.1/opt/spack/openblas-0.3.17-xinceno/lib -lopenblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED 
+
+# 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 -march=native
+
+# 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/flang_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           : flang -ffree-line-length-none -I . -mavx -g -fPIC
+LAPACK_LIB   : -llapack -lblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
+
+# 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.cfg

@@ -10,10 +10,10 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I .  -fPIC
-LAPACK_LIB   :  -lblas -llapack
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
+LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
 
 # Global options
 ################
@@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -msse4.2
+FCFLAGS : -Ofast
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast  
+FCFLAGS : -Ofast
 
 # Debugging flags
 #################
@@ -51,12 +51,12 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g 
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
 
 # OpenMP flags
 #################
 #
 [OPENMP]
 FC           : -fopenmp
-IRPF90_FLAGS : --openmp 
+IRPF90_FLAGS : --openmp
 

config/gfortran10.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-10 -g -ffree-line-length-none -I . -fPIC
+LAPACK_LIB   : -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
+
+# 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 -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran_armpl.cfg

@@ -0,0 +1,65 @@
+# Common flags
+##############
+# module load arm
+# module load gnu
+# module load acfl
+#
+# -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 -march=native -std=legacy
+LAPACK_LIB   : -larmpl_lp64_mp
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
+
+# 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
+
+# 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 -march=native  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran_avx.cfg

@@ -10,10 +10,10 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
 
 # Global options
 ################
@@ -42,7 +42,7 @@ FCFLAGS : -Ofast -mavx
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast
 
 # Debugging flags
 #################
@@ -51,12 +51,12 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g 
+FCFLAGS : -fcheck=all -g
 
 # OpenMP flags
 #################
 #
 [OPENMP]
 FC           : -fopenmp
-IRPF90_FLAGS : --openmp 
+IRPF90_FLAGS : --openmp
 

config/gfortran_debug.cfg

@@ -10,10 +10,10 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
 LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 --assert 
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
 
 # Global options
 ################
@@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast  
+FCFLAGS : -Ofast
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast  
+FCFLAGS : -Ofast
 
 # Debugging flags
 #################
@@ -51,12 +51,13 @@ FCFLAGS : -Ofast
 # -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 -Wuninitialized 
+#FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
 
 # OpenMP flags
 #################
 #
 [OPENMP]
 FC           : -fopenmp
-IRPF90_FLAGS : --openmp 
+IRPF90_FLAGS : --openmp
 

config/gfortran_macos.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 . -g -fPIC -std=legacy
+LAPACK_LIB   : -llapack -lblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
+
+# 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 -march=native
+
+# 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_mkl.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 -std=legacy
+LAPACK_LIB   : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
+
+# 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_mpi.cfg

@@ -10,10 +10,10 @@
 #
 #
 [COMMON]
-FC           : mpif90 -ffree-line-length-none -I . -g -fPIC
+FC           : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
 LAPACK_LIB   :  -lblas -llapack
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI
+IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
 
 # Global options
 ################
@@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -msse4.2 
+FCFLAGS : -Ofast -msse4.2
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast  -msse4.2 
+FCFLAGS : -Ofast  -msse4.2
 
 # Debugging flags
 #################
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast  -msse4.2
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g 
+FCFLAGS : -fcheck=all -g
 
 # OpenMP flags
 #################

config/gfortran_mpi_mkl.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 -std=legacy
+LAPACK_LIB   :  -lblas -llapack
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
+
+# 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/gfortran_openblas.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 -march=native -std=legacy
+LAPACK_LIB   : -lopenblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
+
+# 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
+
+# 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 -march=native  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_2019_avx.cfg

@@ -7,16 +7,16 @@
 #
 [COMMON]
 FC           : ifort -fpic
-LAPACK_LIB   : -mkl=parallel
+LAPACK_LIB   : -mkl=parallel 
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
 
 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@@ -32,14 +32,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -march=core-avx2 -O2 -ip -ftz -g 
+FCFLAGS  : -xAVX -O2 -ip -ftz -g
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -march=core-avx2 -O2 -ip -ftz 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 
 # Debugging flags
 #################

config/ifort_2019_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 -DINTEL -DSET_NESTED
+
+# 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  : -mavx -axAVX  -O2 -ip -ftz -g -traceback
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -march=corei7 -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_2019_avx_notz.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 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL -DSET_NESTED
+
+# 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_2019_debug.cfg

@@ -9,7 +9,7 @@
 FC           : ifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32  --assert
+IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
 
 # Global options
 ################
@@ -32,7 +32,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz -g 
 
 
 # Profiling flags
@@ -40,7 +40,7 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz 
 
 
 # Debugging flags
@@ -50,11 +50,11 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 # -fpe0        : All floating point exaceptions
 # -C           : Checks uninitialized variables,  array subscripts, etc...
 # -g           : Extra debugging information
-# -xSSE2       : Valgrind needs a very simple x86 executable
+# -msse4.2     : Valgrind needs a very simple x86 executable
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE4.2 -C -fpe0  -implicitnone
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0  -implicitnone
 
 
 # OpenMP flags

config/ifort_2019_mpi_rome.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           : mpiifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
+
+# 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 -shared-intel
+FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer 
+
+# 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_2019_rome.cfg

@@ -9,7 +9,7 @@
 FC           : ifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
 
 # Global options
 ################
@@ -31,8 +31,8 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FC       : -traceback
-FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
+FC       : -traceback -shared-intel
+FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer 
 
 # Profiling flags
 #################

config/ifort_2019_sse4.cfg

@@ -9,7 +9,7 @@
 FC           : ifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
 
 # Global options
 ################

config/ifort_2019_sse4_mpi.cfg

@@ -9,14 +9,14 @@
 FC           : mpiifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI 
+IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
 
 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@@ -31,14 +31,14 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -march=corei7-avx -O2 -ip -ftz -g -traceback  
+FCFLAGS  : -msse4.2 -O2 -ip -ftz -g -traceback
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -march=corei7 -O2 -ip -ftz 
+FCFLAGS  : -msse4.2 -O2 -ip -ftz
 
 
 # Debugging flags

config/ifort_2019_xHost.cfg

@@ -9,14 +9,14 @@
 FC           : ifort -fpic
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_NESTED
 
 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
-# 
+#
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
@@ -32,14 +32,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xAVX -O2 -ip -ftz -g 
+FCFLAGS  : -xHost -O2 -ip -ftz -g
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 
 # Debugging flags
 #################

config/ifort_2021_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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DINTEL 
+
+# 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_2021_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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL 
+
+# 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  : -mavx -axAVX  -O2 -ip -ftz -g -traceback
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -march=corei7 -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_2021_avx_notz.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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL 
+
+# 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_2021_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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
+
+# 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  : -msse4.2 -O2 -ip -ftz -g 
+
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -msse4.2 -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
+# -msse4.2     : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0  -implicitnone
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_2021_mpi_rome.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           : mpiifort -fpic -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DINTEL 
+
+# 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 -shared-intel
+FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer 
+
+# 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_2021_rome.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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DINTEL 
+
+# 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 -shared-intel
+FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer 
+
+# 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_2021_sse4.cfg

@@ -6,10 +6,10 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpiifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI 
+IRPF90_FLAGS : --ninja --align=32 -DINTEL 
 
 # Global options
 ################
@@ -31,7 +31,8 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback  
+FC       : -traceback
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g 
 
 # Profiling flags
 #################
@@ -40,7 +41,6 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback
 FC       : -p -g
 FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
 
-
 # Debugging flags
 #################
 #
@@ -54,7 +54,6 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 FC      : -g -traceback
 FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
 
-
 # OpenMP flags
 #################
 #

config/ifort_2021_sse4_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 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL 
+
+# 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  : -msse4.2 -O2 -ip -ftz -g -traceback
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -msse4.2 -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_2021_xHost.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 -diag-disable=5462 -diag-disable=10448
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=64 -DINTEL 
+
+# 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  : -xHost -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/travis.cfg

@@ -11,9 +11,9 @@
 #
 [COMMON]
 FC           : gfortran -ffree-line-length-none -I . -g -fPIC
-LAPACK_LIB   : -llapack -lblas 
+LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 --assert 
+IRPF90_FLAGS : --ninja --align=32 --assert
 
 # Global options
 ################
@@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -march=native 
+FCFLAGS : -Ofast -march=native
 
 
 # Profiling flags
 #################
 #
 [PROFILE]
-FC      : -p -g 
+FC      : -p -g
 FCFLAGS : -Ofast  -fimplicit-none
 
 
@@ -53,7 +53,7 @@ FCFLAGS : -Ofast  -fimplicit-none
 # -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  
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
 
 
 # OpenMP flags
@@ -61,5 +61,5 @@ FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising
 #
 [OPENMP]
 FC           : -fopenmp
-IRPF90_FLAGS : --openmp 
+IRPF90_FLAGS : --openmp
 

configure

@@ -1,36 +1,34 @@
-#!/bin/bash 
+#!/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
 unset CC
 unset CCXX
 
+TREXIO_VERSION=2.4.2
+
 # Force GCC instead of ICC for dependencies
 export CC=gcc
 
+# Download submodules
+git submodule init
+git submodule update
 
-# /!\ When updating version, update also etc files
-
-EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
-BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
-BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
-DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
-BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
-F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
-LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
-NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
-OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
-ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
-ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
+# Update ARM or x86 dependencies
+SYSTEM=$(uname -s)
+if [[ $SYSTEM = "Linux" ]] ; then
+  SYSTEM=""
+fi
+ARCHITECTURE=$(uname -m)$SYSTEM
+cd ${QP_ROOT}/external/qp2-dependencies
+git checkout master
+git pull
+echo "Architecture: $ARCHITECTURE"
+cd ${QP_ROOT}
 
 
 function help()
@@ -39,17 +37,17 @@ function help()
 Quantum Package configuration script.
 
 Usage:
-  $(basename $0) -c <file>    | --config=<file>
-  $(basename $0) -h           | --help
-  $(basename $0) -i <package> | --install=<package>
+  $(basename $0) -c <file>    
+  $(basename $0) -h           
+  $(basename $0) -i <package> 
 
 Options:
-  -c, --config=<file>      Define a COMPILATION configuration file,
-                           in "${QP_ROOT}/config/". 
-  -h, --help               Print the HELP message
-  -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
-                           no support will be provided for the installation of
-                           dependencies.
+  -c  <file>    Define a COMPILATION configuration file,
+                in "${QP_ROOT}/config/".
+  -h            Print the HELP message
+  -i <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
@@ -73,7 +71,7 @@ function execute () {
     while read -r line; do
       echo "  " $line
       _command+="${line} ;"
-    done 
+    done
     sleep 1
     echo ""
     printf "\e[0;94m"
@@ -83,33 +81,30 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
 
-while true ; do
-    case "$1" in
-        -c|--config) 
-            case "$2" in
+
+while getopts "d:c:i:h" c ; do
+    case "$c" in
+        c)
+            case "$OPTARG" in
                 "") help ; break;;
-                *) if [[ -f $2 ]] ; then
-                      CONFIG="$2"
+                *) if [[ -f $OPTARG ]] ; then
+                      CONFIG="$OPTARG"
                    else
-                      error "error: configuration file $2 not found."
+                      error "error: configuration file $OPTARG not found."
                       exit 1
                    fi
-            esac 
-            shift 2;;
-        -i|--install)
-            case "$2" in
+            esac;;
+        i)
+            case "$OPTARG" in
                 "") help ; break;;
-                *) PACKAGES="${PACKAGE} $2"
-            esac 
-            shift 2;;
-        -h|-help|--help) 
+                *) PACKAGES="${PACKAGE} $OPTARG"
+            esac;;
+        h)
             help
             exit 0;;
-        --) shift ; break ;;
         *)
-            error $(basename $0)": unknown option $1, try --help"
+            error $(basename $0)": unknown option $c, try -h for help"
             exit 2;;
     esac
 done
@@ -119,30 +114,20 @@ PACKAGES=$(echo $PACKAGES | xargs)
 
 echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
 
-source quantum_package.rc
+source ${QP_ROOT}/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
+        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 ""
+        exit 0
 }
 
 function not_found() {
@@ -154,7 +139,7 @@ function find_exe() {
 }
 
 function find_python_lib() {
-        python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+        python3 -c "import $1" &> /dev/null && echo "$1" || not_found
 }
 
 function find_lib() {
@@ -177,16 +162,15 @@ function find_dir() {
         fi
 }
 
+# Make program believe stdin is a tty
+function faketty() {
+  script -qfc "$(printf "%q " "$@")" /dev/null
+}
 
-# Extract EZFIO if needed
-EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
-if [[ ${EZFIO} = $(not_found) ]] ; then
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file ${EZFIO_TGZ} 
-              rm -rf ezfio
-              mv EZFIO ezfio
-EOF
+# Install IRPF90 if needed
+IRPF90=$(find_exe irpf90)
+if [[ ${IRPF90} = $(not_found) ]] ; then
+        make -C ${QP_ROOT}/external/irpf90
 fi
 
 
@@ -211,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
 fi
 
 
@@ -219,201 +203,167 @@ for PACKAGE in ${PACKAGES} ; do
 
     if [[ ${PACKAGE} = ninja ]] ; then
 
-            download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
             execute << EOF
               rm -f "\${QP_ROOT}"/bin/ninja
-              unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
+              tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz 
+              mv ninja "\${QP_ROOT}"/bin/
 EOF
 
+    elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
+
+            VERSION=$TREXIO_VERSION
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              rm -rf trexio-${VERSION}
+              tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
+              cd trexio-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
+              (make -j 8 || make) && make check && make -j 8 install
+              tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz 
+              mv ninja "\${QP_ROOT}"/bin/
+EOF
+    elif [[ ${PACKAGE} = trexio ]] ; then
+
+            VERSION=$TREXIO_VERSION
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              rm -rf trexio-${VERSION}
+              tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
+              cd trexio-${VERSION}
+              ./configure --prefix=\${QP_ROOT} CFLAGS="-g"
+              (make -j 8 || make) && make check && make -j 8 install
+EOF
+    elif [[ ${PACKAGE} = qmckl ]] ; then
+
+            VERSION=0.5.4
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
+              rm -rf qmckl-${VERSION}
+              tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
+              cd qmckl-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
+              (make -j 8 || make) && make check && make install
+EOF
+    elif [[ ${PACKAGE} = qmckl-intel ]] ; then
+
+            VERSION=0.5.4
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
+              rm -rf qmckl-${VERSION}
+              tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
+              cd qmckl-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
+              (make -j 8 || make) && make check && make install
+EOF
+ 
 
     elif [[ ${PACKAGE} = gmp ]] ; then
 
-            download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --bzip2 --extract --file gmp.tar.bz2
-              rm gmp.tar.bz2
-              cd gmp*
+              tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
+              cd gmp-6.1.2
               ./configure --prefix=$QP_ROOT && make -j 8
-              make install
+              make -j 8 install
 EOF
-    
-    elif [[ ${PACKAGE} = libcap ]] ; then
-
-            download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file libcap.tar.gz
-              rm libcap.tar.gz
-              cd libcap-*/libcap
-              prefix=$QP_ROOT make install
-EOF
-
-    elif [[ ${PACKAGE} = bwrap ]] ; then
-
-            download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --xz --extract --file bwrap.tar.xz
-              rm bwrap.tar.xz
-              cd bubblewrap*
-              ./configure --prefix=$QP_ROOT && make -j 8
-              make install-exec-am
-EOF
-
-    elif [[ ${PACKAGE} = irpf90 ]] ; then
-
-            # When changing version of irpf90, don't forget to update etc/irpf90.rc
-            download ${IRPF90_URL} "${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 ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
             execute << EOF
+              export CC=gcc
+              export CXX=g++
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zeromq.tar.gz
-              rm zeromq.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
               cd zeromq-*
+              [[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
               ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
-              make
+              make -j 8
               make install
 EOF
 
 
     elif [[ ${PACKAGE} = f77zmq ]] ; then
 
-            download ${F77ZMQ_URL} "${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-*
+              tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz
+              cd f77-zmq-*
+              ./configure --prefix=\$QP_ROOT
               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
+              make && make check && make install
 EOF
 
-    
+
     elif [[ ${PACKAGE} = ocaml ]] ; then
 
-            download ${OCAML_URL} "${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
-                if [[ -n ${NO_CACHE} ]] ; then
-                        rm -rf ${HOME}/.opam
-                fi
-                export OPAMROOT=${HOME}/.opam
-                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
-${QP_ROOT}/bin
-
-
-
+         execute <<EOF
+            source "${QP_ROOT}"/quantum_package.rc
+            rm -rf "${QP_ROOT}"/external/opampack
+            cd "${QP_ROOT}"/external/
+            tar --gunzip --extract --file qp2-dependencies/${ARCHITECTURE}/opampack.tar.gz
+            cd "${QP_ROOT}"/external/opampack
+            ./install.sh
+            export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot
+            eval \$("${QP_ROOT}"/external/opampack/opam env)
 EOF
 
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#
-#                opam switch create ocaml-base-compiler.4.07.1
-                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
-
-                eval $(opam env)
-                opam install -y ${OCAML_PACKAGES}  || exit 1
-
-            else
-                # Conventional commands
-                execute << EOF
-                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "${QP_ROOT}"/external/opam_installer.sh --no-backup 
-EOF
-                execute << EOF
-                  rm --force ${QP_ROOT}/bin/opam
-                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
-                  echo ${QP_ROOT}/bin \
-                  | sh ${QP_ROOT}/external/opam_installer.sh 
-EOF
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.07.1     || exit 1
-
-                opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
-                eval $(opam env)
-                execute << EOF
-                  opam install -y \${OCAML_PACKAGES}  || exit 1
-EOF
-            fi
-
-            
     elif [[ ${PACKAGE} = bse ]] ; then
 
-            download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file bse.tar.gz
-              pip install -e basis_set_exchange-*
+              tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
+              python3 -m pip install -e basis_set_exchange-*
 EOF
+
     elif [[ ${PACKAGE} = zlib ]] ; then
 
-            download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zlib.tar.gz
-              rm zlib.tar.gz && \
+              tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
               cd zlib-*/
               ./configure --prefix=${QP_ROOT} && \
               make && make install
 EOF
 
-            
+
     elif [[ ${PACKAGE} = docopt ]] ; then
 
-            download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file docopt.tar.gz 
+              tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
               mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
-              rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
 
 
     elif [[ ${PACKAGE} = resultsFile ]] ; then
 
-            download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file resultsFile.tar.gz 
+              tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
-              rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
 
     elif [[ ${PACKAGE} = bats ]] ; then
 
-            download ${BATS_URL} "${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
+              tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
+              ( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
 EOF
 
+    else
+        error "${PACKAGE} unknown."
+        fail
     fi
 
 
 done
 
-source quantum_package.rc
+source ${QP_ROOT}/quantum_package.rc
 
 NINJA=$(find_exe ninja)
 if [[ ${NINJA} = $(not_found) ]] ; then
@@ -421,18 +371,43 @@ if [[ ${NINJA} = $(not_found) ]] ; then
         fail
 fi
 
-IRPF90=$(find_exe irpf90)
-if [[ ${IRPF90} = $(not_found) ]] ; then
-        error "IRPf90 (irpf90) is not installed."
-        fail
-fi
-
 ZEROMQ=$(find_lib -lzmq)
 if [[ ${ZEROMQ} = $(not_found) ]] ; then
+
+        MAKE=$(find_exe make)
+        if [[ ${MAKE} = $(not_found) ]] ; then
+                error "make is not installed."
+                fail
+        fi
+
+        M4=$(find_exe autoreconf)
+        if [[ ${M4} = $(not_found) ]] ; then
+                error "autoreconf is not installed."
+                fail
+        fi
+
+        M4=$(find_exe m4)
+        if [[ ${M4} = $(not_found) ]] ; then
+                error "m4 preprocesssor is not installed."
+                fail
+        fi
+
         error "ZeroMQ (zeromq) is not installed."
         fail
 fi
 
+TREXIO=$(find_lib -ltrexio)
+if [[ ${TREXIO} = $(not_found) ]] ; then
+        error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
+        fail
+fi
+
+#QMCKL=$(find_lib -lqmckl)
+#if [[ ${QMCKL} = $(not_found) ]] ; then
+#        error "QMCkl (qmckl | qmckl-intel) is not installed."
+#        fail
+#fi
+
 F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
 if [[ ${F77ZMQ} = $(not_found) ]] ; then
         error "Fortran binding of ZeroMQ (f77zmq) is not installed."
@@ -445,25 +420,7 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
-LIBCAP=$(find_lib -lcap)
-if [[ ${LIBCAP} = $(not_found) ]] ; then
-        error "Libcap (libcap) is not installed."
-        fail
-fi
-
-BWRAP=$(find_exe bwrap)
-if [[ ${BWRAP} = $(not_found) ]] ; then
-        error "Bubblewrap (bwrap) is not installed."
-        fail
-fi
-
-OPAM=$(find_exe opam)
-if [[ ${OPAM} = $(not_found) ]] ; then
-        error "OPAM (ocaml) package manager is not installed."
-        fail
-fi
-
-OCAML=$(find_exe ocaml)
+OCAML=$(find_exe ocamlc)
 if [[ ${OCAML} = $(not_found) ]] ; then
         error "OCaml (ocaml) compiler is not installed."
         fail
@@ -498,7 +455,7 @@ echo "                 ||----w |     "
 echo "                 ||     ||     "
 echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
 echo ""
-echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
+echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
 echo ""
 echo "  ./configure -i bse"
 echo ""
@@ -515,15 +472,15 @@ fi
 
 if [[ -f ${QP_ROOT}/build.ninja ]] ; then
   [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
-else 
+else
       echo ""
       echo "${QP_ROOT}/build.ninja does not exist,"
       echo "you need to specify the COMPILATION configuration file."
-      echo "See  ./configure --help  for more details." 
+      echo "See  ./configure -h  for more details."
       echo ""
 fi
 
 exit 0
-    
+
 
 

data/basis/2zapa-nr

@@ -0,0 +1,694 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+!   Basis set: 2ZaPa-NR
+! Description: Double Zeta augmented + polarization (nonrelativistic)
+!        Role: orbital
+!     Version: 1  (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S   4
+1         0.1298677400E+02       0.1972161440E-01
+2         0.1960089000E+01       0.1380691300E+00
+3         0.4442700000E+00       0.4784779630E+00
+4         0.1218710000E+00       0.5008373120E+00
+S   1
+1         0.1406792384E+00       0.1000000000E+01
+S   1
+1         0.3124407641E-01       0.1000000000E+01
+P   1
+1         0.8111606153E+00       0.1000000000E+01
+
+HELIUM
+S   5
+1         0.9801372830E+02       0.7586225690E-02
+2         0.1475700946E+02       0.5487230740E-01
+3         0.3317613389E+01       0.2207809160E+00
+4         0.8739514321E+00       0.4874323260E+00
+5         0.2445736623E+00       0.3974345400E+00
+S   1
+1         0.6844347900E-00       0.1000000000E+01
+S   1
+1         0.2280097319E+00       0.1000000000E+01
+P   1
+1         0.1365291063E+01       0.1000000000E+01
+
+LITHIUM
+S   6
+1         0.3657435440E+03       0.4356163519E-02
+2         0.5487759300E+02       0.3163758177E-01
+3         0.1269418300E+02       0.1422789030E+00
+4         0.3442664000E+01       0.3880104214E+00
+5         0.1059143000E+01       0.4901731100E+00
+6         0.3155200000E+00       0.1090884707E+00
+S   3
+1         0.1059143000E+01      -0.7386141829E-01
+2         0.3155200000E+00      -0.1038627878E-01
+3         0.4751800000E-01       0.1021752008E+01
+S   1
+1         0.6386889034E-01       0.1000000000E+01
+S   1
+1         0.9018346536E-02       0.1000000000E+01
+P   3
+1         0.5658230000E+00       0.7325499503E-01
+2         0.1049000000E+00       0.4260174382E+00
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+SULFUR
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+ARGON
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+1         0.7211428877E+00       0.1000000000E+01
+$END
+
+
+

data/basis/2zapa-nr-cv

@@ -0,0 +1,955 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+!   Basis set: 2ZaPa-NR-CV
+! Description: Double zeta augmented +polarization (nonrelativistic +
+!                    core-valence)
+!        Role: orbital
+!     Version: 1  (Data from Supplemental Information of publications
+!                    (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+
+HELIUM
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+
+LITHIUM
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+
+BERYLLIUM
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+
+BORON
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+
+CARBON
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+
+NITROGEN
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+
+OXYGEN
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+$END

data/basis/3zapa-nr

@@ -0,0 +1,967 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+!   Basis set: 3ZaPa-NR
+! Description: Triple Zeta augmented + polarization (nonrelativistic)
+!        Role: orbital
+!     Version: 1  (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
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+
+CHLORINE
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+1         0.7268856502E+00       0.1000000000E+01
+
+ARGON
+S   10
+1         0.2990256150E+06       0.9299436871E-04
+2         0.4713052108E+05       0.7087545274E-03
+3         0.1037643520E+05       0.3922540292E-02
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+8         0.6196300000E+00      -0.6121021884E-02
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+2         0.3265458500E+02      -0.2059609879E-02
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+8         0.1400750000E+00       0.2593551961E+00
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+1         0.1541579000E+01       0.1000000000E+01
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+1         0.6945560000E+00       0.1000000000E+01
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+1         0.3622871340E+01       0.1000000000E+01
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+1         0.1196375000E+01       0.1000000000E+01
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+1         0.3950770000E+00       0.1000000000E+01
+D   1
+1         0.1304650000E+00       0.1000000000E+01
+F   1
+1         0.9100606152E+00       0.1000000000E+01
+$END

data/basis/aug-cc-pcvdz_ecp_ccecp

@@ -1,519 +1,195 @@
-HYDROGEN
-S  8
-  1      23.843185  0.00411490
-  2      10.212443  0.01046440
-  3       4.374164  0.02801110
-  4       1.873529  0.07588620
-  5       0.802465  0.18210620
-  6       0.343709  0.34852140
-  7       0.147217  0.37823130
-  8       0.063055  0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S  13
+  1      33.190598  0.00093460
+  2      17.266513  -0.01746080
+  3       8.982438  0.15299840
+  4       4.672871  -0.34050680
+  5       2.430935  -0.22863440
+  6       1.264628  0.22672980
+  7       0.657889  0.54910420
+  8       0.342249  0.42310450
+  9       0.178046  0.09104080
+ 10       0.092623  0.00345520
+ 11       0.048185  -0.00028370
+ 12       0.025067  0.00055460
+ 13       0.013040  0.00000310
+S  13
+  1      33.190598  -0.00013550
+  2      17.266513  0.00327580
+  3       8.982438  -0.03127550
+  4       4.672871  0.07304500
+  5       2.430935  0.04905170
+  6       1.264628  -0.05320270
+  7       0.657889  -0.13678160
+  8       0.342249  -0.16629980
+  9       0.178046  -0.15469740
+ 10       0.092623  0.00178980
+ 11       0.048185  0.40887000
+ 12       0.025067  0.56715150
+ 13       0.013040  0.18420760
+P  12
+  1      25.955983  0.00005310
+  2      12.863527  0.00359740
+  3       6.375036  -0.04058580
+  4       3.159405  -0.04220760
+  5       1.565770  0.20965770
+  6       0.775980  0.39509450
+  7       0.384568  0.37504360
+  8       0.190588  0.15682480
+  9       0.094453  0.01966940
+ 10       0.046810  0.00125380
+ 11       0.023199  0.00029050
+ 12       0.011497  -0.00000980
+P  12
+  1      25.955983  -0.00001130
+  2      12.863527  -0.00050130
+  3       6.375036  0.00601080
+  4       3.159405  0.00570550
+  5       1.565770  -0.03288980
+  6       0.775980  -0.05912520
+  7       0.384568  -0.06798030
+  8       0.190588  -0.04852530
+  9       0.094453  0.02182800
+ 10       0.046810  0.27827650
+ 11       0.023199  0.48640440
+ 12       0.011497  0.31832720
+D  11
+  1      25.002828  0.00002860
+  2      10.959775  -0.00030190
+  3       4.804124  0.00482980
+  4       2.105846  0.01402200
+  5       0.923080  0.02589140
+  6       0.404624  0.03605440
+  7       0.177364  0.04862730
+  8       0.077746  0.10242950
+  9       0.034079  0.28114010
+ 10       0.014938  0.51238900
+ 11       0.006548  0.25265610
 S  1
-  1       0.040680  1.00000000
+  1       0.910504  1.00000000
 S  1
-  1       0.139013  1.00000000
+  1       0.538624  1.00000000
+S  1
+  1       0.051786  1.00000000
+S  1
+  1       0.019252  1.00000000
+S  1
+  1       0.009626  1.00000000
 P  1
-  1       0.166430  1.00000000
+  1       0.479550  1.00000000
 P  1
-  1       0.740212  1.00000000
+  1       0.234482  1.00000000
+P  1
+  1       0.027763  1.00000000
+P  1
+  1       0.012100  1.00000000
+P  1
+  1       0.006050  1.00000000
+D  1
+  1       1.034207  1.00000000
+D  1
+  1       0.013386  1.00000000
+D  1
+  1       0.006693  1.00000000
 
-SODIUM
-S   12
-  1      50.364926   -0.00144900
-  2      24.480199   -0.00059000
-  3      11.898760   -0.11881800
-  4       5.783470   -0.01085600
-  5       2.811093    0.25078300
-  6       1.366350    0.44727600
-  7       0.664123    0.34725400
-  8       0.322801    0.08065200
-  9       0.156900    0.00120800
- 10       0.076262    0.00040900
- 11       0.037068    0.00011200
- 12       0.018017    0.00007200
-S   12
-  1      50.364926    0.00021200
-  2      24.480199    0.00037900
-  3      11.898760    0.01958200
-  4       5.783470    0.00062300
-  5       2.811093   -0.04578100
-  6       1.366350   -0.08872800
-  7       0.664123   -0.11295200
-  8       0.322801   -0.10839600
-  9       0.156900    0.00990100
- 10       0.076262    0.35541800
- 11       0.037068    0.56145100
- 12       0.018017    0.19899800
-S   1
-  1       0.073591    1.00000000
-S   1
-  1       0.036796    1.00000000
-P   12
-  1      77.769943    0.00005400
-  2      42.060816   -0.00001600
-  3      22.748020    0.01257100
-  4      12.302957    0.07960100
-  5       6.653887    0.14044200
-  6       3.598664    0.21214100
-  7       1.946289    0.26179900
-  8       1.052624    0.25582000
-  9       0.569297    0.18035900
- 10       0.307897    0.07216500
- 11       0.166522    0.01066300
- 12       0.090061    0.00153800
-P   12
-  1      77.769943   -0.00065600
-  2      42.060816    0.00313700
-  3      22.748020   -0.01100400
-  4      12.302957    0.00937600
-  5       6.653887   -0.06647900
-  6       3.598664    0.05895900
-  7       1.946289   -0.22105000
-  8       1.052624    0.30349100
-  9       0.569297   -0.67170500
- 10       0.307897    1.06436000
- 11       0.166522   -1.53048900
- 12       0.090061    1.84316700
-P   1
-  1       0.063647    1.00000000
-P   1
-  1       0.031823    1.00000000
-D   1
-  1       0.093145    1.00000000
-D   1
-  1       0.046573    1.00000000
-
-MAGNESIUM
-S   12
-  1      63.931893   -0.00079400
-  2      31.602596    0.00747900
-  3      15.621687   -0.13624600
-  4       7.722059   -0.03203300
-  5       3.817142    0.21682300
-  6       1.886877    0.45136400
-  7       0.932714    0.37759900
-  8       0.461056    0.09431900
-  9       0.227908    0.00170300
- 10       0.112659    0.00048500
- 11       0.055689   -0.00015100
- 12       0.027528    0.00003100
-S   12
-  1      63.931893    0.00010600
-  2      31.602596   -0.00108600
-  3      15.621687    0.02867600
-  4       7.722059    0.00578100
-  5       3.817142   -0.05065300
-  6       1.886877   -0.11687700
-  7       0.932714   -0.16512100
-  8       0.461056   -0.11801600
-  9       0.227908    0.10836500
- 10       0.112659    0.41475500
- 11       0.055689    0.47763300
- 12       0.027528    0.17347600
-S   1
-  1       0.041150    1.00000000
-S   1
-  1       0.020575    1.00000000
-P   12
-  1      28.231094    0.01131700
-  2      14.891993    0.08703900
-  3       7.855575    0.16268300
-  4       4.143841    0.24138600
-  5       2.185889    0.29006400
-  6       1.153064    0.25299100
-  7       0.608245    0.13309700
-  8       0.320851    0.02894100
-  9       0.169250    0.00320900
- 10       0.089280    0.00026800
- 11       0.047095    0.00025700
- 12       0.024843   -0.00003700
-P   12
-  1      28.231094   -0.00182200
-  2      14.891993   -0.01360300
-  3       7.855575   -0.02570000
-  4       4.143841   -0.03907600
-  5       2.185889   -0.04877900
-  6       1.153064   -0.04599000
-  7       0.608245   -0.03165800
-  8       0.320851    0.04917800
-  9       0.169250    0.18690900
- 10       0.089280    0.37939600
- 11       0.047095    0.33543100
- 12       0.024843    0.18405800
-P   1
-  1       0.038365    1.00000000
-P   1
-  1       0.019183    1.00000000
-D   1
-  1       0.196017    1.00000000
-D   1
-  1       0.098008    1.00000000
-
-ALUMINUM
-S   12
-  1      78.990577   -0.00048100
-  2      39.484884    0.01309500
-  3      19.737241   -0.14615300
-  4       9.866021   -0.04520600
-  5       4.931711    0.19070800
-  6       2.465206    0.45320700
-  7       1.232278    0.39882400
-  8       0.615977    0.10364800
-  9       0.307907    0.00224700
- 10       0.153913    0.00079000
- 11       0.076936   -0.00014000
- 12       0.038458    0.00006400
-S   12
-  1      78.990577    0.00002400
-  2      39.484884   -0.00262700
-  3      19.737241    0.03694800
-  4       9.866021    0.01070500
-  5       4.931711   -0.05334200
-  6       2.465206   -0.14418800
-  7       1.232278   -0.21396900
-  8       0.615977   -0.12558500
-  9       0.307907    0.19397000
- 10       0.153913    0.48467400
- 11       0.076936    0.41941400
- 12       0.038458    0.11043000
-S   1
-  1       0.062950    1.00000000
-S   1
-  1       0.030399    1.00000000
-P   12
-  1      33.993368    0.01190800
-  2      17.617051    0.09748500
-  3       9.130030    0.18047400
-  4       4.731635    0.26552200
-  5       2.452168    0.30797700
-  6       1.270835    0.23506100
-  7       0.658610    0.08963100
-  8       0.341324    0.01108300
-  9       0.176891    0.00157700
- 10       0.091674    0.00000700
- 11       0.047510    0.00021500
- 12       0.024622   -0.00002200
-P   12
-  1      33.993368   -0.00218300
-  2      17.617051   -0.01736200
-  3       9.130030   -0.03229200
-  4       4.731635   -0.04981000
-  5       2.452168   -0.05992600
-  6       1.270835   -0.05255300
-  7       0.658610    0.00198900
-  8       0.341324    0.13005200
-  9       0.176891    0.28008900
- 10       0.091674    0.37433900
- 11       0.047510    0.27285700
- 12       0.024622    0.08514500
-P   1
-  1       0.053015    1.00000000
-P   1
-  1       0.014456    1.00000000
-D   1
-  1       0.189387    1.00000000
-D   1
-  1       0.053602    1.00000000
-
-SILICON
-S   12
-  1      96.651837   -0.00044000
-  2      48.652547    0.01867100
-  3      24.490692   -0.15435300
-  4      12.328111   -0.05773800
-  5       6.205717    0.16808700
-  6       3.123831    0.45342800
-  7       1.572472    0.41767500
-  8       0.791550    0.11190100
-  9       0.398450    0.00333700
- 10       0.200572    0.00099500
- 11       0.100964   -0.00003800
- 12       0.050823    0.00006900
-S   12
-  1      96.651837   -0.00000400
-  2      48.652547   -0.00442100
-  3      24.490692    0.04336200
-  4      12.328111    0.01585300
-  5       6.205717   -0.05170600
-  6       3.123831   -0.16289500
-  7       1.572472   -0.25021800
-  8       0.791550   -0.12421600
-  9       0.398450    0.24632500
- 10       0.200572    0.50589900
- 11       0.100964    0.38631400
- 12       0.050823    0.08770100
-S   1
-  1       0.086279    1.00000000
-S   1
-  1       0.052598    1.00000000
-P   12
-  1      40.315996    0.01293800
-  2      21.171265    0.09812900
-  3      11.117733    0.17932400
-  4       5.838290    0.26388600
-  5       3.065879    0.30927200
-  6       1.609995    0.23274800
-  7       0.845462    0.08590000
-  8       0.443980    0.01026000
-  9       0.233149    0.00156000
- 10       0.122434   -0.00000300
- 11       0.064294    0.00023200
- 12       0.033763   -0.00002300
-P   12
-  1      40.315996    0.00283300
-  2      21.171265    0.02086900
-  3      11.117733    0.03823600
-  4       5.838290    0.05967900
-  5       3.065879    0.07277600
-  6       1.609995    0.06112900
-  7       0.845462   -0.01677600
-  8       0.443980   -0.17225900
-  9       0.233149   -0.32119600
- 10       0.122434   -0.36282800
- 11       0.064294   -0.22078900
- 12       0.033763   -0.05515200
-P   1
-  1       0.079370    1.00000000
-P   1
-  1       0.025699    1.00000000
-D   1
-  1       0.274454    1.00000000
-D   1
-  1       0.082112    1.00000000
-
-PHOSPHORUS
-S   12
-  1     269.443884    0.00005500
-  2     127.601401   -0.00062400
-  3      60.428603    0.01940000
-  4      28.617367   -0.16550900
-  5      13.552418   -0.05426500
-  6       6.418062    0.25444000
-  7       3.039422    0.54966100
-  8       1.439389    0.32228500
-  9       0.681656    0.02663200
- 10       0.322814    0.00420300
- 11       0.152876   -0.00123300
- 12       0.072398    0.00049700
-S   12
-  1     269.443884    0.00001800
-  2     127.601401   -0.00002600
-  3      60.428603   -0.00493300
-  4      28.617367    0.05012000
-  5      13.552418    0.01580100
-  6       6.418062   -0.08446300
-  7       3.039422   -0.24674200
-  8       1.439389   -0.27632600
-  9       0.681656    0.10027400
- 10       0.322814    0.51720100
- 11       0.152876    0.47975800
- 12       0.072398    0.12409900
-S   1
-  1       0.111116    1.00000000
-S   1
-  1       0.070425    1.00000000
-P   12
-  1      48.154282    0.01288400
-  2      25.406431    0.09709500
-  3      13.404555    0.17821500
-  4       7.072308    0.26596400
-  5       3.731384    0.31293300
-  6       1.968696    0.23068600
-  7       1.038693    0.08048900
-  8       0.548020    0.00908500
-  9       0.289138    0.00124800
- 10       0.152550   -0.00006600
- 11       0.080486    0.00012900
- 12       0.042465   -0.00002900
-P   12
-  1      48.154282   -0.00315200
-  2      25.406431   -0.02300600
-  3      13.404555   -0.04239800
-  4       7.072308   -0.06747700
-  5       3.731384   -0.08295200
-  6       1.968696   -0.06602600
-  7       1.038693    0.03446800
-  8       0.548020    0.20901800
-  9       0.289138    0.34717900
- 10       0.152550    0.34480600
- 11       0.080486    0.18173100
- 12       0.042465    0.03664900
-P   1
-  1       0.110006    1.00000000
-P   1
-  1       0.032651    1.00000000
-D   1
-  1       0.373518    1.00000000
-D   1
-  1       0.111363    1.00000000
-
-SULFUR
-S   12
-  1     306.317903    0.00006400
-  2     146.602801   -0.00078500
-  3      70.163647    0.02247100
-  4      33.580104   -0.16987100
-  5      16.071334   -0.06189700
-  6       7.691691    0.24003900
-  7       3.681219    0.55164900
-  8       1.761820    0.33438600
-  9       0.843202    0.03132300
- 10       0.403554    0.00443600
- 11       0.193140   -0.00101500
- 12       0.092436    0.00050700
-S   12
-  1     306.317903    0.00002100
-  2     146.602801   -0.00000400
-  3      70.163647   -0.00611900
-  4      33.580104    0.05447100
-  5      16.071334    0.01934400
-  6       7.691691   -0.08383900
-  7       3.681219   -0.26532200
-  8       1.761820   -0.29306500
-  9       0.843202    0.11373000
- 10       0.403554    0.52928200
- 11       0.193140    0.46625400
- 12       0.092436    0.12580000
-S   1
-  1       0.138193    1.00000000
-S   1
-  1       0.091639    1.00000000
-P   12
-  1      55.148271    0.01344700
-  2      29.056588    0.10167000
-  3      15.309371    0.18519200
-  4       8.066220    0.27583600
-  5       4.249940    0.31707300
-  6       2.239213    0.21706600
-  7       1.179799    0.06576500
-  8       0.621614    0.00651700
-  9       0.327517    0.00111100
- 10       0.172562    0.00022200
- 11       0.090920    0.00018100
- 12       0.047904    0.00000800
-P   12
-  1      55.148271    0.00354200
-  2      29.056588    0.02579700
-  3      15.309371    0.04726000
-  4       8.066220    0.07559400
-  5       4.249940    0.09198000
-  6       2.239213    0.06206700
-  7       1.179799   -0.07125300
-  8       0.621614   -0.25020600
-  9       0.327517   -0.34929500
- 10       0.172562   -0.31270000
- 11       0.090920   -0.15589800
- 12       0.047904   -0.03041800
-P   1
-  1       0.132347    1.00000000
-P   1
-  1       0.043576    1.00000000
-D   1
-  1       0.480399    1.00000000
-D   1
-  1       0.145431    1.00000000
-
-CHLORINE
-S  10
-  1 15.583847  0.002501
-  2  8.858485 -0.010046
-  3  5.035519  0.085810
-  4  2.862391 -0.290136
-  5  1.627098 -0.140314
-  6  0.924908  0.146839
-  7  0.525755  0.392484
-  8  0.298860  0.425061
-  9  0.169884  0.227195
- 10  0.096569  0.059828
-S   1                     
-  1  0.648040  1.000000
-S   1                     
-  1  0.151979  1.000000
-P  10                     
-  1  7.682894 -0.004609  
-  2  4.507558 -0.001798
-  3  2.644587 -0.068614
-  4  1.551581  0.062352
-  5  0.910313  0.166337
-  6  0.534081  0.282292
-  7  0.313346  0.275967
-  8  0.183840  0.241328
-  9  0.107859  0.110223
- 10  0.063281  0.040289
-P   1                     
-  1  0.633351  1.000000
-P   1                     
-  1  0.405005  1.000000
-D   1                     
-  1  0.633222  1.000000
-D   1                     
-  1  0.211734  1.000000
-
-ARGON
-S   12
-  1     400.805381    0.00009200
-  2     194.251428   -0.00125400
-  3      94.144487    0.02887900
-  4      45.627384   -0.17710600
-  5      22.113437   -0.07716500
-  6      10.717338    0.21018700
-  7       5.194187    0.55436900
-  8       2.517377    0.35907000
-  9       1.220054    0.04076900
- 10       0.591302    0.00508700
- 11       0.286576   -0.00064400
- 12       0.138890    0.00053300
-S   12
-  1     400.805381    0.00001900
-  2     194.251428    0.00011400
-  3      94.144487   -0.00869300
-  4      45.627384    0.06117500
-  5      22.113437    0.02679200
-  6      10.717338   -0.07778000
-  7       5.194187   -0.29074700
-  8       2.517377   -0.32003600
-  9       1.220054    0.12393300
- 10       0.591302    0.53916300
- 11       0.286576    0.45626000
- 12       0.138890    0.13189200
-S   1
-  1       0.200844    1.00000000
-S   1
-  1       0.100422    1.00000000
-P   12
-  1      71.845693    0.01423900
-  2      38.318786    0.10317800
-  3      20.437263    0.18518400
-  4      10.900182    0.27635700
-  5       5.813595    0.31813000
-  6       3.100671    0.21149400
-  7       1.653738    0.06192600
-  8       0.882019    0.00582100
-  9       0.470423    0.00083800
- 10       0.250899   -0.00004700
- 11       0.133817    0.00007700
- 12       0.071371   -0.00001800
-P   12
-  1      71.845693    0.00414500
-  2      38.318786    0.02880000
-  3      20.437263    0.05191600
-  4      10.900182    0.08435600
-  5       5.813595    0.10330300
-  6       3.100671    0.05976300
-  7       1.653738   -0.09852400
-  8       0.882019   -0.27287100
-  9       0.470423   -0.34211200
- 10       0.250899   -0.28931700
- 11       0.133817   -0.14332900
- 12       0.071371   -0.03249500
-P   1
-  1       0.205249    1.00000000
-P   1
-  1       0.102624    1.00000000
-D   1
-  1       0.745011    1.00000000
-D   1
-  1       0.372505    1.00000000
+CALCIUM
+S  13
+  1      38.909972  0.00094450
+  2      20.573489  -0.01770900
+  3      10.878148  0.14349340
+  4       5.751777  -0.28035140
+  5       3.041228  -0.28847700
+  6       1.608037  0.17248640
+  7       0.850243  0.55290080
+  8       0.449563  0.46769880
+  9       0.237704  0.09929150
+ 10       0.125685  0.00665130
+ 11       0.066456  -0.00192570
+ 12       0.035138  0.00096120
+ 13       0.018579  -0.00024390
+S  13
+  1      38.909972  -0.00018310
+  2      20.573489  0.00425520
+  3      10.878148  -0.03727720
+  4       5.751777  0.07704740
+  5       3.041228  0.07822310
+  6       1.608037  -0.05175260
+  7       0.850243  -0.17462310
+  8       0.449563  -0.25326320
+  9       0.237704  -0.16061050
+ 10       0.125685  0.12654760
+ 11       0.066456  0.46487670
+ 12       0.035138  0.47840060
+ 13       0.018579  0.15642960
+P  12
+  1      31.519451  -0.00013110
+  2      15.831494  0.00581110
+  3       7.951795  -0.04461000
+  4       3.994003  -0.04239180
+  5       2.006096  0.18028850
+  6       1.007616  0.40747440
+  7       0.506102  0.38646720
+  8       0.254203  0.15452190
+  9       0.127681  0.01706770
+ 10       0.064131  0.00315970
+ 11       0.032211  -0.00022470
+ 12       0.016179  0.00016830
+P  12
+  1      31.519451  0.00002060
+  2      15.831494  -0.00124550
+  3       7.951795  0.01011140
+  4       3.994003  0.00894270
+  5       2.006096  -0.04458680
+  6       1.007616  -0.09627520
+  7       0.506102  -0.11300730
+  8       0.254203  -0.06533320
+  9       0.127681  0.14680910
+ 10       0.064131  0.44119800
+ 11       0.032211  0.42763180
+ 12       0.016179  0.12519670
+D  11
+  1      28.997930  0.00227830
+  2      13.712713  0.01197270
+  3       6.484549  0.02273230
+  4       3.066452  0.06997740
+  5       1.450082  0.12588700
+  6       0.685723  0.17597110
+  7       0.324269  0.20962750
+  8       0.153342  0.25661550
+  9       0.072513  0.28874140
+ 10       0.034291  0.22477940
+ 11       0.016216  0.08294810
+S  1
+  1       1.383790  1.00000000
+S  1
+  1       0.701508  1.00000000
+S  1
+  1       0.066369  1.00000000
+S  1
+  1       0.026432  1.00000000
+S  1
+  1       0.006700  1.00000000
+P  1
+  1       0.563426  1.00000000
+P  1
+  1       0.261483  1.00000000
+P  1
+  1       0.076223  1.00000000
+P  1
+  1       0.027633  1.00000000
+P  1
+  1       0.005400  1.00000000
+D  1
+  1       1.493098  1.00000000
+D  1
+  1       0.050522  1.00000000
+D  1
+  1       0.008800  1.00000000
 
 SCANDIUM
 S  13
@@ -640,6 +316,20 @@ F  1
   1       0.083742  1.00000000
 F  1
   1       0.280673  1.00000000
+S  1
+  1       0.531583  1.00000000
+S  1
+  1       2.006315  1.00000000
+P  1
+  1       0.608728  1.00000000
+P  1
+  1       2.759507  1.00000000
+D  1
+  1       1.412796  1.00000000
+D  1
+  1       4.010741  1.00000000
+F  1
+  1       1.670187  1.00000000
 
 TITANIUM
 S  13
@@ -766,6 +456,20 @@ F  1
   1       0.146931  1.00000000
 F  1
   1       0.499717  1.00000000
+S  1
+  1       0.591537  1.00000000
+S  1
+  1       2.205011  1.00000000
+P  1
+  1       0.675360  1.00000000
+P  1
+  1       3.138882  1.00000000
+D  1
+  1       1.759833  1.00000000
+D  1
+  1       5.086016  1.00000000
+F  1
+  1       2.117563  1.00000000
 
 VANADIUM
 S  13
@@ -892,6 +596,20 @@ F  1
   1       0.308388  1.00000000
 F  1
   1       1.138450  1.00000000
+S  1
+  1       0.736615  1.00000000
+S  1
+  1       2.619861  1.00000000
+P  1
+  1       0.973954  1.00000000
+P  1
+  1       4.004062  1.00000000
+D  1
+  1       0.749306  1.00000000
+D  1
+  1       1.799378  1.00000000
+F  1
+  1       3.352552  1.00000000
 
 CHROMIUM
 S  13
@@ -1018,6 +736,20 @@ F  1
   1       0.311720  1.00000000
 F  1
   1       1.112997  1.00000000
+S  1
+  1       0.734112  1.00000000
+S  1
+  1       2.811823  1.00000000
+P  1
+  1       0.851456  1.00000000
+P  1
+  1       3.937167  1.00000000
+D  1
+  1       0.845872  1.00000000
+D  1
+  1       2.147155  1.00000000
+F  1
+  1       3.530639  1.00000000
 
 MANGANESE
 S  13
@@ -1144,6 +876,20 @@ F  1
   1       0.373591  1.00000000
 F  1
   1       1.357898  1.00000000
+S  1
+  1       0.832852  1.00000000
+S  1
+  1       3.133156  1.00000000
+P  1
+  1       1.020743  1.00000000
+P  1
+  1       4.582593  1.00000000
+D  1
+  1       0.985022  1.00000000
+D  1
+  1       2.435684  1.00000000
+F  1
+  1       4.198704  1.00000000
 
 IRON
 S  13
@@ -1270,6 +1016,20 @@ F  1
   1       0.463696  1.00000000
 F  1
   1       1.696126  1.00000000
+S  1
+  1       0.909741  1.00000000
+S  1
+  1       3.519995  1.00000000
+P  1
+  1       1.151345  1.00000000
+P  1
+  1       5.187368  1.00000000
+D  1
+  1       1.172100  1.00000000
+D  1
+  1       2.828034  1.00000000
+F  1
+  1       5.078925  1.00000000
 
 COBALT
 S  13
@@ -1396,6 +1156,20 @@ F  1
   1       0.557444  1.00000000
 F  1
   1       2.012568  1.00000000
+S  1
+  1       1.010269  1.00000000
+S  1
+  1       3.893671  1.00000000
+P  1
+  1       1.270490  1.00000000
+P  1
+  1       5.677091  1.00000000
+D  1
+  1       1.291245  1.00000000
+D  1
+  1       3.118104  1.00000000
+F  1
+  1       5.891548  1.00000000
 
 NICKEL
 S  13
@@ -1522,7 +1296,21 @@ F  1
   1       0.650562  1.00000000
 F  1
   1       2.317543  1.00000000
- 
+S  1
+  1       1.099912  1.00000000
+S  1
+  1       4.266474  1.00000000
+P  1
+  1       1.398024  1.00000000
+P  1
+  1       6.294441  1.00000000
+D  1
+  1       1.406397  1.00000000
+D  1
+  1       3.410393  1.00000000
+F  1
+  1       6.722827  1.00000000
+
 COPPER
 S  13
   1     104.471138  0.00074100
@@ -1648,6 +1436,20 @@ F  1
   1       0.771675  1.00000000
 F  1
   1       2.739578  1.00000000
+S  1
+  1       1.218913  1.00000000
+S  1
+  1       4.750059  1.00000000
+P  1
+  1       1.551117  1.00000000
+P  1
+  1       6.973554  1.00000000
+D  1
+  1       1.873424  1.00000000
+D  1
+  1       4.248371  1.00000000
+F  1
+  1       6.750816  1.00000000
 
 ZINC
 S  13
@@ -1774,4 +1576,19 @@ F  1
   1       0.893402  1.00000000
 F  1
   1       3.171936  1.00000000
+S  1
+  1       1.375940  1.00000000
+S  1
+  1       5.098898  1.00000000
+P  1
+  1       1.706665  1.00000000
+P  1
+  1       7.892989  1.00000000
+D  1
+  1       2.029918  1.00000000
+D  1
+  1       4.655140  1.00000000
+F  1
+  1       8.867564  1.00000000
 
+$END

data/basis/cc-pcvdz

@@ -991,4 +991,266 @@ D   1
 1         1.3743000              1.0000000
 D   1
 1         0.0537000              1.00000000
-$END
+
+COPPER
+S   20
+1         5.430321E+06           7.801026E-06
+2         8.131665E+05           6.065666E-05
+3         1.850544E+05           3.188964E-04
+4         5.241466E+04           1.344687E-03
+5         1.709868E+04           4.869050E-03
+6         6.171994E+03           1.561013E-02
+7         2.406481E+03           4.452077E-02
+8         9.972584E+02           1.103111E-01
+9         4.339289E+02           2.220342E-01
+10        1.962869E+02           3.133739E-01
+11        9.104280E+01           2.315121E-01
+12        4.138425E+01           7.640920E-02
+13        1.993278E+01           1.103818E-01
+14        9.581891E+00           1.094372E-01
+15        4.234516E+00           1.836311E-02
+16        1.985814E+00          -6.043084E-04
+17        8.670830E-01           5.092245E-05
+18        1.813390E-01          -5.540730E-05
+19        8.365700E-02           3.969482E-05
+20        3.626700E-02          -1.269538E-05
+S   20
+1         5.430321E+06          -4.404706E-06
+2         8.131665E+05          -3.424801E-05
+3         1.850544E+05          -1.801238E-04
+4         5.241466E+04          -7.600455E-04
+5         1.709868E+04          -2.759348E-03
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+8         9.972584E+02          -6.623861E-02
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+10        1.962869E+02          -2.440110E-01
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+12        4.138425E+01           2.852577E-02
+13        1.993278E+01           5.115874E-01
+14        9.581891E+00           4.928061E-01
+15        4.234516E+00           8.788437E-02
+16        1.985814E+00          -5.820281E-03
+17        8.670830E-01           2.013508E-04
+18        1.813390E-01          -5.182553E-04
+19        8.365700E-02           3.731503E-04
+20        3.626700E-02          -1.193171E-04
+S   20
+1         5.430321E+06           9.704682E-07
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+3         1.850544E+05           3.968892E-05
+4         5.241466E+04           1.677200E-04
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+7         2.406481E+03           5.798049E-03
+8         9.972584E+02           1.534158E-02
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+10        1.962869E+02           6.702098E-02
+11        9.104280E+01           8.026945E-02
+12        4.138425E+01          -1.927231E-02
+13        1.993278E+01          -3.160129E-01
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+15        4.234516E+00           1.550841E-01
+16        1.985814E+00           7.202872E-01
+17        8.670830E-01           3.885122E-01
+18        1.813390E-01           1.924326E-02
+19        8.365700E-02          -7.103807E-03
+20        3.626700E-02           3.272906E-03
+S   20
+1         5.430321E+06          -1.959354E-07
+2         8.131665E+05          -1.523472E-06
+3         1.850544E+05          -8.014808E-06
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+19        8.365700E-02           5.650091E-01
+20        3.626700E-02           3.247243E-01
+S   20
+1         5.430321E+06          -7.508267E-07
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+3         1.850544E+05          -3.039682E-05
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+10        1.962869E+02          -5.835428E-02
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+13        1.993278E+01           3.586116E-01
+14        9.581891E+00           3.885818E-01
+15        4.234516E+00          -3.057106E-01
+16        1.985814E+00          -2.069896E+00
+17        8.670830E-01           2.431774E+00
+18        1.813390E-01          -2.121974E-02
+19        8.365700E-02          -1.820251E+00
+20        3.626700E-02           1.434585E+00
+S   20
+1         5.430321E+06          -3.532229E-07
+2         8.131665E+05          -2.798812E-06
+3         1.850544E+05          -1.432517E-05
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+5         1.709868E+04          -2.179490E-04
+6         6.171994E+03          -7.474316E-04
+7         2.406481E+03          -2.049271E-03
+8         9.972584E+02          -5.885203E-03
+9         4.339289E+02          -1.226885E-02
+10        1.962869E+02          -2.683147E-02
+11        9.104280E+01          -2.479261E-02
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+13        1.993278E+01           1.557124E-01
+14        9.581891E+00           1.436683E-01
+15        4.234516E+00           8.374103E-03
+16        1.985814E+00          -7.460711E-01
+17        8.670830E-01           1.244367E-01
+18        1.813390E-01           1.510110E+00
+19        8.365700E-02          -3.477122E-01
+20        3.626700E-02          -9.774169E-01
+S   1
+1         3.626700E-02           1.000000E+00
+S   1
+1         0.0157200              1.0000000
+P   16
+1         2.276057E+04           4.000000E-05
+2         5.387679E+03           3.610000E-04
+3         1.749945E+03           2.083000E-03
+4         6.696653E+02           9.197000E-03
+5         2.841948E+02           3.266000E-02
+6         1.296077E+02           9.379500E-02
+7         6.225415E+01           2.082740E-01
+8         3.092964E+01           3.339930E-01
+9         1.575827E+01           3.324930E-01
+10        8.094211E+00           1.547280E-01
+11        4.046921E+00           2.127100E-02
+12        1.967869E+00          -1.690000E-03
+13        9.252950E-01          -1.516000E-03
+14        3.529920E-01          -2.420000E-04
+15        1.273070E-01           2.300000E-05
+16        4.435600E-02          -9.000000E-06
+P   16
+1         2.276057E+04          -1.500000E-05
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+3         1.749945E+03          -7.550000E-04
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+7         6.225415E+01          -8.250200E-02
+8         3.092964E+01          -1.398900E-01
+9         1.575827E+01          -1.407290E-01
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+14        3.529920E-01           4.388500E-02
+15        1.273070E-01          -2.802000E-03
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+P   16
+1         2.276057E+04           5.000000E-06
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+P   16
+1         2.276057E+04           1.100000E-05
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+P   1
+1         4.435600E-02           1.000000E+00
+P   1
+1         0.0154500              1.0000000
+D   8
+1         1.738970E+02           2.700000E-03
+2         5.188690E+01           2.090900E-02
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+7         5.488580E-01           2.645780E-01
+8         1.901990E-01           1.039720E-01
+D   8
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+6         1.409320E+00           2.671100E-02
+7         5.488580E-01           4.920470E-01
+8         1.901990E-01           4.384220E-01
+D   8
+1         1.738970E+02           4.133000E-03
+2         5.188690E+01           3.308500E-02
+3         1.934190E+01           1.383360E-01
+4         7.975720E+00           3.901660E-01
+5         3.398230E+00           1.698420E-01
+6         1.409320E+00          -6.830180E-01
+7         5.488580E-01          -2.657970E-01
+8         1.901990E-01           8.380630E-01
+D   1
+1         1.901990E-01           1.000000E+00
+D   1
+1         0.0659100              1.0000000
+F   1
+1         5.082100E+00           1.000000E+00
+F   1
+1         1.279700E+00           1.000000E+00
+F   1
+1         0.4617200              1.0000000
+G   1
+1         3.483500E+00           1.0000000
+G   1
+1         1.4597900              1.0000000
+$END

data/basis/cc-pvdz

@@ -3606,4 +3606,4 @@ D   5
 5         1.507524E+00           2.667560E-01
 D   1
 1         5.030000E-01           1.000000E+00
-$END
+$END

data/basis/none

@@ -0,0 +1,5 @@
+$DATA
+
+HYDROGEN
+
+$END

data/pseudo/ccecp

@@ -0,0 +1,433 @@
+H GEN 0 1
+3
+1.00000000000000    1 21.24359508259891
+21.24359508259891   3 21.24359508259891
+-10.85192405303825  2 21.77696655044365
+1
+0.00000000000000    2 1.000000000000000
+
+He GEN 0 1
+3
+2.000000  1 32.000000
+64.00000  3 32.000000
+-27.70084 2 33.713355
+1
+0.000000  2 1.0000000
+
+Li GEN 2 1
+3
+1.000              1  15.0000000000000
+15.0000000000000   3  15.0479971422127
+-1.24272969818004  2  1.80605426846072
+1
+6.75286789026804   2  1.33024777689591
+
+Be GEN 2 1
+4
+2                   1 17.94900205362972
+35.89800410725944   3 24.13200289331664
+-12.77499846818315  2 20.13800265282147
+-2.96001382478467   2 4.333170937885760
+1
+12.66391859014478   2 2.487403700772570
+
+B GEN 2 1
+3
+ 3.00000   1 31.49298
+ 94.47895  3 22.56509
+-9.74800   2 8.64669
+1
+ 20.74800  2 4.06246
+
+C GEN 2 1
+3
+ 4.00000  1 14.43502
+57.74008  3 8.39889
+-25.81955 2 7.38188
+1
+52.13345  2 7.76079
+
+N GEN 2 1
+6
+  3.25000    1  12.91881
+  1.75000    1  9.22825
+  41.98612   3  12.96581
+  16.14945   3  8.05477
+ -26.09522   2  12.54876
+ -10.32626   2  7.53360
+2
+  34.77692   2  9.41609
+  15.20330   2  8.16694
+
+O GEN 2 1
+3
+  6.000000 1  12.30997
+  73.85984 3  14.76962
+ -47.87600 2  13.71419
+1
+  85.86406 2  13.65512
+
+F GEN 2 1
+3
+7.0                 1 12.08758490486192
+84.61309433403344   3 12.83806306400466
+-53.02751706539332  2 12.31234562699041
+1
+78.90177172847011   2 14.78076492090162
+
+Ne GEN 2 1
+3
+8.000               1 14.79351199705315
+118.34809597642520  3 16.58203947626090
+-70.27885884380557  2 16.08073529218220
+1
+81.62205749824426   2 16.55441468334002
+
+Na GEN 10 2
+3
+  1.000000  1 4.311678
+  4.311678  3 1.925689
+ -2.083137  2 1.549498
+2
+  6.234064  2 5.377666
+  9.075931  2 1.408414
+2
+  3.232724  2 1.379949
+  2.494079  2 0.862453
+
+Mg GEN 10 2
+3
+  2.000000 1 6.048538
+ 12.097075 3 2.796989
+-17.108313 2 2.547408
+2
+  6.428631 2 5.936017
+ 14.195491 2 1.592891
+2
+  3.315069 2 1.583969
+  4.403025 2 1.077297
+
+Al GEN 10 2
+3
+   3.000000 1 5.073893
+  15.221680 3 8.607001
+ -11.165685 2 3.027490
+2
+  14.879513 2 7.863954
+  20.746863 2 2.061358
+2
+   7.786227 2 3.125175
+   7.109015 2 1.414930
+
+Si GEN 10 2
+3
+   4.000000 1 5.168316
+  20.673264 3 8.861690
+ -14.818174 2 3.933474
+2
+  14.832760 2 9.447023
+  26.349664 2 2.553812
+2
+   7.621400 2 3.660001
+  10.331583 2 1.903653
+
+P GEN 10 2
+3
+   5.000000 1  5.872694
+  29.363469 3  9.891298
+ -17.011136 2  4.692469
+2
+  15.259383 2 12.091334
+  31.707918 2  3.044535
+2
+   7.747190 2  4.310884
+  13.932528 2  2.426903
+
+S GEN 10 2
+3
+   6.000000 1  6.151144
+  36.906864 3 11.561575
+ -19.819533 2  5.390961
+2
+  15.925748 2 16.117687
+  38.515895 2  3.608629
+2
+   8.062221 2  6.228956
+  18.737525 2  2.978074
+
+Cl GEN 10 2
+3
+   7.000000 1  7.944352
+  55.610463 3 12.801261
+ -22.860784 2  6.296744
+2
+  15.839234 2 17.908432
+  44.469504 2  4.159880
+2
+   8.321946 2  7.931763
+  24.044745 2  3.610412
+
+Ar GEN 10 2
+3
+   8.000000 1  8.317181
+  66.537451 3 13.124648
+ -24.100393 2  6.503132
+2
+  18.910152 2 27.068139
+  53.040012 2  4.801263
+2
+   8.015534 2 11.135735
+  28.220208 2  4.126631
+
+K GEN 10 2
+4
+ 9.000              1 7.27386331637373
+ 65.46476984736357  3 11.1729834540799
+-10.84433558416271  2 7.70617523948938
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+2
+ 11.86687269408012  2 11.4425076498453
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+2
+ 11.53420167311457  2 9.63121897030662
+ 27.72023517356577  2 4.50881062128081
+
+Ca GEN 10 2
+4
+ 10.000             1 7.041331745291820
+ 70.41331745291820  3 14.01444871170631
+-92.87298019372959  2 13.76936244330539
+-5.753568238854550  2 4.717259669813990
+2
+ 149.3026232361631  2 11.24016734279034
+ 23.75932943609596  2 5.353611600469730
+2
+ 99.20411436357747  2 13.06654848325639
+ 13.45216129084917  2 4.027484971490170
+
+Sc GEN 10 2
+4
+   11.00000000 1 16.02394388
+  176.26338271 3 14.08647403
+  -83.68149599 2 11.93985121
+    0.43282764 2  3.69440111
+2
+  153.96530175 2 11.49466541
+   14.93675657 2  5.01031394
+2
+   97.21725690 2 11.45126730
+   10.81704018 2  4.76798446
+
+Ti GEN 10 2
+4
+  12.00000000 1 18.41366202
+ 220.96394426 3 15.92292414
+ -94.29025824 2 13.65000623
+   0.09791142 2  5.09555210
+2
+ 173.94657235 2 12.70580613
+  18.83768333 2  6.11178551
+2
+ 111.45672882 2 12.64091929
+  11.17702682 2  5.35437415
+
+V GEN 10 2
+4
+   13.00000000 1 20.32168914
+  264.18195885 3 19.59698040
+ -115.29293208 2 17.33147348
+   -0.66288726 2  5.12320657
+2
+  195.56713891 2 15.12502150
+   22.88642834 2  6.29898914
+2
+  126.42119500 2 15.93855113
+   16.03597127 2  5.74006266
+
+Cr GEN 10 2
+4
+   14.00000000 1 18.28091074
+  255.93275041 3 17.09800655
+ -132.01826317 2 16.72267276
+   -0.77388761 2  5.02865105
+2
+  219.48146209 2 16.90078760
+   28.07933176 2  7.33662150
+2
+  139.98396871 2 17.31974516
+   19.54835786 2  6.92409757
+
+Mn GEN 10 2
+4
+   15.00000000 1 21.91937433
+  328.79061500 3 21.35527127
+ -162.05172805 2 21.27162653
+   -1.82694272 2  7.93913962
+2
+  244.66870492 2 18.92044965
+   33.54162717 2  8.32764757
+2
+  162.35033685 2 20.17347020
+   24.17956695 2  7.80047874
+
+Fe GEN 10 2
+4
+   16.00000000 1 23.22091713
+  371.53467417 3 23.54714679
+ -181.22603445 2 23.47256344
+   -2.37305236 2  9.85238815
+2
+  277.50032547 2 22.21062697
+   46.20495585 2  9.51515800
+2
+  194.99875056 2 24.57000871
+   31.67945132 2  8.86648776
+
+Co GEN 10 2
+4
+   17.00000000 1 25.00124115
+  425.02109971 3 22.83490096
+ -195.48211282 2 23.47468155
+   -2.81572866 2 10.33794825
+2
+  271.77708486 2 23.41427030
+   54.26461121 2 10.76931694
+2
+  201.53430745 2 25.47446316
+   38.99231927 2 10.68404901
+
+Ni GEN 10 2
+4
+  18.000                 1 2.82630001015327e+01
+  508.7340018275886      3 2.69360254587070e+01
+ -2.20099999296390e+02   2 2.70860075292970e+01
+ -2.13493270999809e+00   2 1.22130001295874e+01
+2
+  3.21240002430625e+02   2 2.64320193944270e+01
+  6.03470084610628e+01   2 1.17489696842121e+01
+2
+  2.36539998999428e+02   2 2.94929998193907e+01
+  4.43969887908906e+01   2 1.15569831458722e+01
+
+Cu GEN 10 2
+4
+  19.00000000 1 31.53811263
+ 599.22413997 3 31.06925531
+-244.68915484 2 30.59035868
+  -1.29349525 2 14.05141063
+2
+ 370.71371824 2 29.35562242
+  66.27560813 2 12.77235919
+2
+ 271.66281028 2 33.51694543
+  49.76265057 2 12.52471484
+
+Zn GEN 10 2
+4
+   20.00000000 1 35.80797616
+  716.15952323 3 34.53646083
+ -204.68393323 2 28.62830178
+    0.76026614 2  7.96239682
+2
+  431.70804302 2 35.02141356
+   95.87640437 2 14.63498691
+2
+  313.57770563 2 42.22979234
+   74.01270048 2 14.57429304
+
+Ga GEN 28 3
+4
+ 3.0                1 17.00473938158134
+ 51.01421814474402  3 14.99961796477555
+-39.00062591247301  2 11.99279249750992
+ 35.44659356093000  2 14.99282276192415
+2
+ 21.78930966695012  2 1.85781132082231
+-2.86685089713932   2 0.91950586478827
+2
+ 18.63985979160424  2 1.92030166263971
+-1.63369679761927   2 1.00895888918239
+2
+ 2.03523714898590   2 0.62750876923831
+-0.08532375682035   2 0.32619029984635
+
+Ge GEN 28 3
+4
+4.0               1 1.478962662442
+5.9158506497680   3 3.188905647765
+-12.033712959815  2 1.927438978253
+1.283543489065    2 1.545539235916
+2
+43.265429324814   2 2.894473589836
+-1.909339873965   2 1.550339816290
+2
+35.263014141211   2 2.986528872039
+0.963439928853    2 1.283381203893
+2
+2.339019442484    2 1.043001142249
+0.541380654081    2 0.554562729807
+
+As GEN 28 3
+4
+5.0                 1 1.28593131534589
+6.429656576729450   3 9.93487432688877
+-15.01243900647766  2 1.89568153750512
+2.89881363078702    2 1.72825641453405
+2
+75.65519437230579   2 3.47938697518409
+-3.31145348709338   2 1.63747973017064
+2
+67.96186740640852   2 3.22936389274538
+-3.09455795155570   2 1.66636575135787
+2
+24.30473448724631   2 2.06816256325470
+0.93945624468575    2 1.54699940726544
+
+Se GEN 28 3
+4
+6.0                 1 2.97705189898323
+17.862311393899380  3 7.01667360591764
+-20.00913150638712  2 3.96066255032528
+10.00573531473560   2 5.02826321004214
+2
+71.37928031464314   2 4.17536331935161
+0.42619859321245    2 2.14491059745542
+2
+50.94828961394475   2 4.28772186507645
+5.54288117697892    2 2.09538253707367
+2
+6.20469719059516    2 1.39403720595047
+0.53395702862692    2 1.69659923150419
+
+Br GEN 28 3
+4
+7.00000000000000  1 3.665770450000000
+25.6603931500000  3 5.293022720000000
+13.0402619252684  2 3.176376149835153
+-21.908838668870  2 2.897543523376016
+2
+85.8843473075379  2 4.971806723636273
+4.62125463404037  2 2.042687217782981
+2
+55.3617154916148  2 4.711839367430644
+11.0314096124871  2 2.384292508891309
+2
+26.4104098578207  2 3.412863477885576
+5.46873883641966  2 1.530284946887900
+
+Kr GEN 28 3
+4
+8.0                 1 10.79423805030976
+86.353904402478080  3 13.32338941541937
+-11.11453291523170  2 9.292050205053670
+10.22951903851239   2 20.14895793077237
+2
+92.88955174083402   2 5.49072858263344
+12.92947788650997   2 3.86301190150576
+2
+43.09952401633328   2 4.03857692489950
+9.50975957670500    2 3.30678898758958
+2
+17.80494496367218   2 4.21348003421066
+4.58911494794530    2 1.54989721316990
+

data/pseudo/def2

@@ -0,0 +1,920 @@
+$ECP
+RB-ECP GEN    28    3
+1     ----- f-ul potential -----
+    -12.3169000       2       3.8431140
+3     ----- s-f potential -----
+     89.5001980       2       5.0365510
+      0.4937610       2       1.9708490
+     12.3169000       2       3.8431140
+3     ----- p-f potential -----
+     58.5689740       2       4.2583410
+      0.4317910       2       1.4707090
+     12.3169000       2       3.8431140
+3     ----- d-f potential -----
+     26.2248980       2       3.0231270
+      0.9628390       2       0.6503830
+     12.3169000       2       3.8431140
+SR-ECP GEN    28    3
+1     ----- f-ul potential -----
+    -15.8059920       2       4.6339750
+3     ----- s-f potential -----
+    135.4794300       2       7.4000740
+     17.5344630       2       3.6063790
+     15.8059920       2       4.6339750
+3     ----- p-f potential -----
+     88.3597090       2       6.4848680
+     15.3943720       2       3.2880530
+     15.8059920       2       4.6339750
+3     ----- d-f potential -----
+     29.8889870       2       4.6228410
+      6.6594140       2       2.2469040
+     15.8059920       2       4.6339750
+Y-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -19.12219811      2       6.5842120
+     -2.43637543      2       3.2921060
+4     ----- s-f potential -----
+    135.15384412      2       7.4880494
+     15.55244130      2       3.7440247
+     19.12219811      2       6.5842120
+      2.43637543      2       3.2921060
+4     ----- p-f potential -----
+     87.78499167      2       6.4453772
+     11.56406599      2       3.2226886
+     19.12219811      2       6.5842120
+      2.43637543      2       3.2921060
+4     ----- d-f potential -----
+     29.70100072      2       4.6584472
+      5.53996847      2       2.3292236
+     19.12219811      2       6.5842120
+      2.43637543      2       3.2921060
+ZR-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -21.09377605      2       7.5400000
+     -3.08069427      2       3.7700000
+4     ----- s-f potential -----
+    150.26759106      2       8.2000000
+     18.97621650      2       4.0897278
+     21.09377605      2       7.5400000
+      3.08069427      2       3.7700000
+4     ----- p-f potential -----
+     99.62212372      2       7.1100000
+     14.16873329      2       3.5967980
+     21.09377605      2       7.5400000
+      3.08069427      2       3.7700000
+4     ----- d-f potential -----
+     35.04512355      2       5.3500000
+      6.11125948      2       2.4918215
+     21.09377605      2       7.5400000
+      3.08069427      2       3.7700000
+NB-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -22.92954996      2       8.4900000
+     -3.66630986      2       4.2500000
+4     ----- s-f potential -----
+    165.17914349      2       8.9000000
+     21.99297437      2       4.4300000
+     22.92954996      2       8.4900000
+      3.66630986      2       4.2500000
+4     ----- p-f potential -----
+    111.79441445      2       7.7700000
+     16.63348326      2       3.9600000
+     22.92954996      2       8.4900000
+      3.66630986      2       4.2500000
+4     ----- d-f potential -----
+     38.11224880      2       6.0500000
+      8.03916727      2       2.8400000
+     22.92954996      2       8.4900000
+      3.66630986      2       4.2500000
+MO-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -24.80517707      2       9.4500000
+     -4.15378155      2       4.7200000
+4     ----- s-f potential -----
+    180.10310850      2       9.7145938
+     24.99722791      2       4.6805004
+     24.80517707      2       9.4500000
+      4.15378155      2       4.7200000
+4     ----- p-f potential -----
+    123.77275231      2       8.1421366
+     19.53022800      2       4.6259863
+     24.80517707      2       9.4500000
+      4.15378155      2       4.7200000
+4     ----- d-f potential -----
+     48.37502229      2       6.6184148
+      8.89205274      2       3.2487516
+     24.80517707      2       9.4500000
+      4.15378155      2       4.7200000
+TC-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -26.56244747      2      10.4000000
+     -4.58568054      2       5.2000000
+4     ----- s-f potential -----
+    195.15916591      2      10.4223462
+     28.09260333      2       5.0365160
+     26.56244747      2      10.4000000
+      4.58568054      2       5.2000000
+4     ----- p-f potential -----
+    135.28456622      2       8.9504494
+     21.80650430      2       4.8544394
+     26.56244747      2      10.4000000
+      4.58568054      2       5.2000000
+4     ----- d-f potential -----
+     54.32972942      2       6.9456968
+     11.15506795      2       3.9705849
+     26.56244747      2      10.4000000
+      4.58568054      2       5.2000000
+RU-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -28.34061627      2      11.3600000
+     -4.94462923      2       5.6800000
+4     ----- s-f potential -----
+    209.82297122      2      11.1052693
+     30.65472642      2       5.4147454
+     28.34061627      2      11.3600000
+      4.94462923      2       5.6800000
+4     ----- p-f potential -----
+    146.33618228      2       9.7712707
+     24.12787723      2       5.0739908
+     28.34061627      2      11.3600000
+      4.94462923      2       5.6800000
+4     ----- d-f potential -----
+     67.51589667      2       7.6714231
+      9.87010415      2       4.1365647
+     28.34061627      2      11.3600000
+      4.94462923      2       5.6800000
+RH-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -30.09345572      2      12.3100000
+     -5.21848192      2       6.1600000
+4     ----- s-f potential -----
+    225.34775353      2      11.7200000
+     32.82318898      2       5.8200000
+     30.09345572      2      12.3100000
+      5.21848192      2       6.1600000
+4     ----- p-f potential -----
+    158.70941159      2      10.4200000
+     26.44410049      2       5.4500000
+     30.09345572      2      12.3100000
+      5.21848192      2       6.1600000
+4     ----- d-f potential -----
+     62.75862572      2       8.8200000
+     10.97871947      2       3.8700000
+     30.09345572      2      12.3100000
+      5.21848192      2       6.1600000
+PD-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -31.92955431      2      13.2700000
+     -5.39821694      2       6.6300000
+4     ----- s-f potential -----
+    240.22904033      2      12.4300000
+     35.17194347      2       6.1707594
+     31.92955431      2      13.2700000
+      5.39821694      2       6.6300000
+4     ----- p-f potential -----
+    170.41727605      2      11.0800000
+     28.47213287      2       5.8295541
+     31.92955431      2      13.2700000
+      5.39821694      2       6.6300000
+4     ----- d-f potential -----
+     69.01384488      2       9.5100000
+     11.75086158      2       4.1397811
+     31.92955431      2      13.2700000
+      5.39821694      2       6.6300000
+AG-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -33.68992012      2      14.2200000
+     -5.53112021      2       7.1100000
+4     ----- s-f potential -----
+    255.13936452      2      13.1300000
+     36.86612154      2       6.5100000
+     33.68992012      2      14.2200000
+      5.53112021      2       7.1100000
+4     ----- p-f potential -----
+    182.18186871      2      11.7400000
+     30.35775148      2       6.2000000
+     33.68992012      2      14.2200000
+      5.53112021      2       7.1100000
+4     ----- d-f potential -----
+     73.71926087      2      10.2100000
+     12.50211712      2       4.3800000
+     33.68992012      2      14.2200000
+      5.53112021      2       7.1100000
+CD-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -35.47662555      2      15.1847957
+     -5.61767685      2       7.5923978
+4     ----- s-f potential -----
+    270.00948324      2      13.8358689
+     38.76730798      2       6.8572704
+     35.47662555      2      15.1847957
+      5.61767685      2       7.5923978
+4     ----- p-f potential -----
+    193.82962939      2      12.4049710
+     31.89652523      2       6.5677995
+     35.47662555      2      15.1847957
+      5.61767685      2       7.5923978
+4     ----- d-f potential -----
+     79.19364700      2      10.8969253
+     13.23082674      2       4.6411649
+     35.47662555      2      15.1847957
+      5.61767685      2       7.5923978
+IN-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -13.72807800      2      12.53905600
+    -18.20686600      2      12.55256100
+4     ----- s-f potential -----
+    281.12235000      2      15.39282200
+     61.90147000      2       8.05586400
+     13.72807800      2      12.53905600
+     18.20686600      2      12.55256100
+6     ----- p-f potential -----
+     67.46215400      2      13.92867200
+    134.94925000      2      13.34723400
+     14.74614000      2       7.61413200
+     29.63926200      2       7.31836500
+     13.72807800      2      12.53905600
+     18.20686600      2      12.55256100
+6     ----- d-f potential -----
+     35.49325400      2      14.03471500
+     53.17877300      2      14.51161600
+      9.17728100      2       5.55055000
+     12.39241000      2       5.05941500
+     13.72807800      2      12.53905600
+     18.20686600      2      12.55256100
+SN-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -12.57633300      2      12.28234800
+    -16.59594400      2      12.27215000
+4     ----- s-f potential -----
+    279.98868200      2      17.42041400
+     62.37781000      2       7.63115500
+     12.57633300      2      12.28234800
+     16.59594400      2      12.27215000
+6     ----- p-f potential -----
+     66.16252300      2      16.13102400
+    132.17439600      2      15.62807700
+     16.33941700      2       7.32560800
+     32.48895900      2       6.94251900
+     12.57633300      2      12.28234800
+     16.59594400      2      12.27215000
+6     ----- d-f potential -----
+     36.38744100      2      15.51497600
+     54.50784100      2      15.18816000
+      8.69682300      2       5.45602400
+     12.84020800      2       5.36310500
+     12.57633300      2      12.28234800
+     16.59594400      2      12.27215000
+SB-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -15.36680100      2      14.44497800
+    -20.29613800      2      14.44929500
+4     ----- s-f potential -----
+    281.07158100      2      16.33086500
+     61.71660400      2       8.55654200
+     15.36680100      2      14.44497800
+     20.29613800      2      14.44929500
+6     ----- p-f potential -----
+     67.45738000      2      14.47033700
+    134.93350300      2      13.81619400
+     14.71634400      2       8.42492400
+     29.51851200      2       8.09272800
+     15.36680100      2      14.44497800
+     20.29613800      2      14.44929500
+6     ----- d-f potential -----
+     35.44781500      2      14.88633100
+     53.14346600      2      15.14631900
+      9.17922300      2       5.90826700
+     13.24025300      2       5.59432200
+     15.36680100      2      14.44497800
+     20.29613800      2      14.44929500
+TE-ECP GEN    28    3
+2     ----- f-ul potential -----
+    -15.74545000      2      15.20616800
+    -20.74244800      2      15.20170200
+4     ----- s-f potential -----
+    281.04584300      2      16.81447300
+     61.62065600      2       8.79352600
+     15.74545000      2      15.20616800
+     20.74244800      2      15.20170200
+6     ----- p-f potential -----
+     67.44946400      2      14.87780100
+    134.90430400      2      14.26973100
+     14.68954700      2       8.72443500
+     29.41506300      2       8.29151500
+     15.74545000      2      15.20616800
+     20.74244800      2      15.20170200
+6     ----- d-f potential -----
+     35.43205700      2      15.20500800
+     53.13568700      2      15.22584800
+      9.06980200      2       6.07176900
+     13.12230400      2       5.80476000
+     15.74545000      2      15.20616800
+     20.74244800      2      15.20170200
+I-ECP GEN    28    3
+4     ----- f-ul potential -----
+    -21.84204000      2      19.45860900
+    -28.46819100      2      19.34926000
+     -0.24371300      2       4.82376700
+     -0.32080400      2       4.88431500
+7     ----- s-f potential -----
+     49.99429300      2      40.01583500
+    281.02531700      2      17.42974700
+     61.57332600      2       9.00548400
+     21.84204000      2      19.45860900
+     28.46819100      2      19.34926000
+      0.24371300      2       4.82376700
+      0.32080400      2       4.88431500
+8     ----- p-f potential -----
+     67.44284100      2      15.35546600
+    134.88113700      2      14.97183300
+     14.67505100      2       8.96016400
+     29.37566600      2       8.25909600
+     21.84204000      2      19.45860900
+     28.46819100      2      19.34926000
+      0.24371300      2       4.82376700
+      0.32080400      2       4.88431500
+10    ----- d-f potential -----
+     35.43952900      2      15.06890800
+     53.17605700      2      14.55532200
+      9.06719500      2       6.71864700
+     13.20693700      2       6.45639300
+      0.08933500      2       1.19177900
+      0.05238000      2       1.29115700
+     21.84204000      2      19.45860900
+     28.46819100      2      19.34926000
+      0.24371300      2       4.82376700
+      0.32080400      2       4.88431500
+XE-ECP GEN    28    3
+4     ----- f-ul potential -----
+    -23.08929500      2      20.88155700
+    -30.07447500      2      20.78344300
+     -0.28822700      2       5.25338900
+     -0.38692400      2       5.36118800
+7     ----- s-f potential -----
+     49.99796200      2      40.00518400
+    281.01330300      2      17.81221400
+     61.53825500      2       9.30415000
+     23.08929500      2      20.88155700
+     30.07447500      2      20.78344300
+      0.28822700      2       5.25338900
+      0.38692400      2       5.36118800
+8     ----- p-f potential -----
+     67.43914200      2      15.70177200
+    134.87471100      2      15.25860800
+     14.66330000      2       9.29218400
+     29.35473000      2       8.55900300
+     23.08929500      2      20.88155700
+     30.07447500      2      20.78344300
+      0.28822700      2       5.25338900
+      0.38692400      2       5.36118800
+10    ----- d-f potential -----
+     35.43690800      2      15.18560000
+     53.19577200      2      14.28450000
+      9.04623200      2       7.12188900
+     13.22368100      2       6.99196300
+      0.08485300      2       0.62394600
+      0.04415500      2       0.64728400
+     23.08929500      2      20.88155700
+     30.07447500      2      20.78344300
+      0.28822700      2       5.25338900
+      0.38692400      2       5.36118800
+CS-ECP GEN    46    3
+1     ----- f-ul potential -----
+    -28.8843090       2       3.1232690
+3     ----- s-f potential -----
+     84.5477300       2       4.0797500
+     16.6541730       2       2.4174060
+     28.8843090       2       3.1232690
+3     ----- p-f potential -----
+    157.0490590       2       5.5140800
+     26.4233070       2       2.1603160
+     28.8843090       2       3.1232690
+3     ----- d-f potential -----
+     13.1727530       2       1.8074100
+      3.3428330       2       0.8581820
+     28.8843090       2       3.1232690
+BA-ECP GEN    46    3
+1     ----- f-ul potential -----
+    -33.4731740       2       3.5894650
+3     ----- s-f potential -----
+    427.8458160       2       9.5269860
+    204.4175300       2       4.4875100
+     33.4731740       2       3.5894650
+3     ----- p-f potential -----
+    293.6058640       2       8.3159300
+    294.1933160       2       4.2922170
+     33.4731740       2       3.5894650
+3     ----- d-f potential -----
+    112.5504020       2       5.9161080
+    181.7826210       2       2.8748420
+     33.4731740       2       3.5894650
+LA-ECP GEN    46    3
+1     ----- f-ul potential -----
+    -36.0100160       2       4.0286000
+3     ----- s-f potential -----
+     91.9321770       2       3.3099000
+     -3.7887640       2       1.6550000
+     36.0100160       2       4.0286000
+3     ----- p-f potential -----
+     63.7594860       2       2.8368000
+     -0.6479580       2       1.4184000
+     36.0100160       2       4.0286000
+3     ----- d-f potential -----
+     36.1161730       2       2.0213000
+      0.2191140       2       1.0107000
+     36.0100160       2       4.0286000
+CE-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    580.08345700      2      20.13782900
+1     ----- p-h potential -----
+    310.30283300      2      15.99848200
+1     ----- d-h potential -----
+    167.81394400      2      14.97418700
+1     ----- f-h potential -----
+    -49.39022900      2      23.40245500
+1     ----- g-h potential -----
+    -21.33187900      2      16.57055300
+PR-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    577.57312200      2      20.76627800
+1     ----- p-h potential -----
+    295.78584600      2      16.07844800
+1     ----- d-h potential -----
+    150.86705500      2      14.70508900
+1     ----- f-h potential -----
+    -48.73676600      2      23.37896900
+1     ----- g-h potential -----
+    -22.32948800      2      17.44713800
+ND-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    574.37098000      2      21.35226700
+1     ----- p-h potential -----
+    280.94644000      2      16.11926500
+1     ----- d-h potential -----
+    138.67062700      2      14.49410300
+1     ----- f-h potential -----
+    -47.52266800      2      23.18386000
+1     ----- g-h potential -----
+    -23.34458700      2      18.34417400
+PM-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    575.39574900      2      21.94286500
+1     ----- p-h potential -----
+    281.70451400      2      16.55516100
+1     ----- d-h potential -----
+    123.52473700      2      13.96030800
+1     ----- f-h potential -----
+    -50.74151100      2      24.03354600
+1     ----- g-h potential -----
+    -24.37251000      2      19.26024500
+SM-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    572.98533200      2      22.34447100
+1     ----- p-h potential -----
+    272.35914500      2      16.69459000
+1     ----- d-h potential -----
+    115.29390000      2      13.72770500
+1     ----- f-h potential -----
+    -51.10839200      2      24.05909200
+1     ----- g-h potential -----
+    -25.42188500      2      20.19724900
+EU-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    607.65933100      2      23.47138400
+1     ----- p-h potential -----
+    264.38547600      2      16.77247900
+1     ----- d-h potential -----
+    115.38137500      2      13.98134300
+1     ----- f-h potential -----
+    -49.40079400      2      23.96288800
+1     ----- g-h potential -----
+    -26.74827300      2      21.23245800
+GD-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    637.20086900      2      24.60215100
+1     ----- p-h potential -----
+    261.68960100      2      16.88925000
+1     ----- d-h potential -----
+    106.85653300      2      13.64335800
+1     ----- f-h potential -----
+    -50.68359000      2      24.12691700
+1     ----- g-h potential -----
+    -27.57963000      2      22.13188700
+TB-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    668.59715500      2      24.95295600
+1     ----- p-h potential -----
+    266.98047500      2      17.61089900
+1     ----- d-h potential -----
+     97.50659600      2      12.97600900
+1     ----- f-h potential -----
+    -52.17575700      2      24.24886900
+1     ----- g-h potential -----
+    -28.69426800      2      23.13067200
+DY-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    705.67122100      2      26.42958600
+1     ----- p-h potential -----
+    254.86698900      2      17.31703400
+1     ----- d-h potential -----
+     95.04518700      2      12.91359900
+1     ----- f-h potential -----
+    -54.57409300      2      24.90787800
+1     ----- g-h potential -----
+    -29.82827700      2      24.14875300
+HO-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    755.70313600      2      28.39725700
+1     ----- p-h potential -----
+    253.55199800      2      17.43863300
+1     ----- d-h potential -----
+     89.63567700      2      12.43421200
+1     ----- f-h potential -----
+    -55.48203600      2      25.38701000
+1     ----- g-h potential -----
+    -30.99112500      2      25.18850100
+ER-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    800.95287600      2      29.79859200
+1     ----- p-h potential -----
+    262.01986900      2      18.11423700
+1     ----- d-h potential -----
+     80.17055200      2      11.36958700
+1     ----- f-h potential -----
+    -42.33628500      2      21.82123300
+1     ----- g-h potential -----
+    -32.18527800      2      26.25073500
+TM-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    845.51074300      2      31.14412200
+1     ----- p-h potential -----
+    258.58523900      2      18.09235300
+1     ----- d-h potential -----
+     80.72905900      2      11.46915900
+1     ----- f-h potential -----
+    -48.70126600      2      23.60554400
+1     ----- g-h potential -----
+    -33.39549600      2      27.32978100
+YB-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    891.01377700      2      32.42448400
+1     ----- p-h potential -----
+    264.03695300      2      18.65623200
+1     ----- d-h potential -----
+     73.92391900      2      10.49022200
+1     ----- f-h potential -----
+    -39.59217300      2      20.77418300
+1     ----- g-h potential -----
+    -34.63863800      2      28.43102800
+LU-ECP GEN    28    5
+1     ----- h-ul potential -----
+      0.00000000      2       1.00000000
+1     ----- s-h potential -----
+    989.99558400      2      35.16209700
+1     ----- p-h potential -----
+    278.86565200      2      19.46440200
+1     ----- d-h potential -----
+     71.00917800      2      10.00686500
+1     ----- f-h potential -----
+    -47.40589000      2      23.51793200
+1     ----- g-h potential -----
+    -35.55714600      2      29.41223800
+HF-ECP GEN    60    3
+1     ----- f-ul potential -----
+     10.04672251      2       1.78576984
+3     ----- s-f potential -----
+   1499.28471073      2      14.76995900
+     40.28210136      2       7.38497940
+    -10.04672251      2       1.78576984
+3     ----- p-f potential -----
+    397.73300533      2       9.84948950
+     19.31640586      2       4.92474450
+    -10.04672251      2       1.78576984
+3     ----- d-f potential -----
+    101.32980526      2       6.09675640
+      5.87343821      2       3.04837820
+    -10.04672251      2       1.78576984
+TA-ECP GEN    60    3
+1     ----- f-ul potential -----
+     12.01796094      2       2.01788111
+3     ----- s-f potential -----
+   1345.88064703      2      14.54640770
+     36.76680620      2       7.27320380
+    -12.01796094      2       2.01788111
+3     ----- p-f potential -----
+    378.42530145      2       9.93556529
+     22.29309086      2       4.96778243
+    -12.01796094      2       2.01788111
+3     ----- d-f potential -----
+    104.88395571      2       6.34737691
+      8.75584805      2       3.17368846
+    -12.01796094      2       2.01788111
+W-ECP GEN    60    3
+1     ----- f-ul potential -----
+     14.15257947      2       2.25888846
+3     ----- s-f potential -----
+   1192.39588226      2      14.32285640
+     32.52293315      2       7.16142810
+    -14.15257947      2       2.25888846
+3     ----- p-f potential -----
+    359.03196711      2      10.02164110
+     24.03038019      2       5.01082040
+    -14.15257947      2       2.25888846
+3     ----- d-f potential -----
+    108.30134897      2       6.59799743
+     10.98252827      2       3.29899871
+    -14.15257947      2       2.25888846
+RE-ECP GEN    60    3
+1     ----- f-ul potential -----
+     16.44985227      2       2.50865059
+3     ----- s-f potential -----
+   1038.95157226      2      14.09930510
+     29.56173830      2       7.04965250
+    -16.44985227      2       2.50865059
+3     ----- p-f potential -----
+    339.54350965      2      10.10771690
+     24.91369646      2       5.05385830
+    -16.44985227      2       2.50865059
+3     ----- d-f potential -----
+    111.69965275      2       6.84861794
+     12.62432927      2       3.42430897
+    -16.44985227      2       2.50865059
+OS-ECP GEN    60    3
+1     ----- f-ul potential -----
+     18.90945701      2       2.76707510
+3     ----- s-f potential -----
+    885.40571914      2      13.87575390
+     25.96704014      2       6.93787690
+    -18.90945701      2       2.76707510
+3     ----- p-f potential -----
+    320.08390185      2      10.19379260
+     26.14876493      2       5.09689620
+    -18.90945701      2       2.76707510
+3     ----- d-f potential -----
+    115.04484313      2       7.09923846
+     13.62257457      2       3.54961923
+    -18.90945701      2       2.76707510
+IR-ECP GEN    60    3
+1     ----- f-ul potential -----
+     21.53103107      2       3.03407192
+3     ----- s-f potential -----
+    732.26919978      2      13.65220260
+     26.48472087      2       6.82610130
+    -21.53103107      2       3.03407192
+3     ----- p-f potential -----
+    299.48947357      2      10.27986840
+     26.46623354      2       5.13993410
+    -21.53103107      2       3.03407192
+3     ----- d-f potential -----
+    124.45759451      2       7.34985897
+     14.03599518      2       3.67492949
+    -21.53103107      2       3.03407192
+PT-ECP GEN    60    3
+1     ----- f-ul potential -----
+     24.31437573      2       3.30956857
+3     ----- s-f potential -----
+    579.22386092      2      13.42865130
+     29.66949062      2       6.71432560
+    -24.31437573      2       3.30956857
+3     ----- p-f potential -----
+    280.86077422      2      10.36594420
+     26.74538204      2       5.18297210
+    -24.31437573      2       3.30956857
+3     ----- d-f potential -----
+    120.39644429      2       7.60047949
+     15.81092058      2       3.80023974
+    -24.31437573      2       3.30956857
+AU-ECP GEN    60    3
+2     ----- f-ul potential -----
+     30.49008890      2       4.78982000
+      5.17107381      2       2.39491000
+4     ----- s-f potential -----
+    426.84667920      2      13.20510000
+     37.00708285      2       6.60255000
+    -30.49008890      2       4.78982000
+     -5.17107381      2       2.39491000
+4     ----- p-f potential -----
+    261.19958038      2      10.45202000
+     26.96249604      2       5.22601000
+    -30.49008890      2       4.78982000
+     -5.17107381      2       2.39491000
+4     ----- d-f potential -----
+    124.79066561      2       7.85110000
+     16.30072573      2       3.92555000
+    -30.49008890      2       4.78982000
+     -5.17107381      2       2.39491000
+HG-ECP GEN    60    3
+1     ----- f-ul potential -----
+     30.36499643      2       3.88579112
+3     ----- s-f potential -----
+    275.73721174      2      12.98154870
+     49.08921249      2       6.49077440
+    -30.36499643      2       3.88579112
+3     ----- p-f potential -----
+    241.54007398      2      10.53809580
+     27.39659081      2       5.26904790
+    -30.36499643      2       3.88579112
+3     ----- d-f potential -----
+    127.86700761      2       8.10172051
+     16.60831151      2       4.05086026
+    -30.36499643      2       3.88579112
+TL-ECP GEN    60    3
+4     ----- f-ul potential -----
+     15.82548800      2       5.62639900
+     21.10402100      2       5.54895200
+      2.91512700      2       2.87494600
+      3.89690300      2       2.82145100
+6     ----- s-f potential -----
+    281.28466300      2      12.16780500
+     62.43425100      2       8.29490900
+    -15.82548800      2       5.62639900
+    -21.10402100      2       5.54895200
+     -2.91512700      2       2.87494600
+     -3.89690300      2       2.82145100
+8     ----- p-f potential -----
+      4.63340800      2       7.15149200
+      9.34175600      2       5.17286500
+     72.29925300      2       9.89107200
+    144.55803700      2       9.00339100
+    -15.82548800      2       5.62639900
+    -21.10402100      2       5.54895200
+     -2.91512700      2       2.87494600
+     -3.89690300      2       2.82145100
+8     ----- d-f potential -----
+     35.94303900      2       7.13021800
+     53.90959300      2       6.92690600
+     10.38193900      2       5.41757000
+     15.58382200      2       5.13868100
+    -15.82548800      2       5.62639900
+    -21.10402100      2       5.54895200
+     -2.91512700      2       2.87494600
+     -3.89690300      2       2.82145100
+PB-ECP GEN    60    3
+2     ----- f-ul potential -----
+     12.20989200      2       3.88751200
+     16.19029100      2       3.81196300
+4     ----- s-f potential -----
+    281.28549900      2      12.29630300
+     62.52021700      2       8.63263400
+    -12.20989200      2       3.88751200
+    -16.19029100      2       3.81196300
+6     ----- p-f potential -----
+     72.27689700      2      10.24179000
+    144.59108300      2       8.92417600
+      4.75869300      2       6.58134200
+      9.94062100      2       6.25540300
+    -12.20989200      2       3.88751200
+    -16.19029100      2       3.81196300
+6     ----- d-f potential -----
+     35.84850700      2       7.75433600
+     53.72434200      2       7.72028100
+     10.11525600      2       4.97026400
+     14.83373100      2       4.56378900
+    -12.20989200      2       3.88751200
+    -16.19029100      2       3.81196300
+BI-ECP GEN    60    3
+2     ----- f-ul potential -----
+     13.71338300      2       4.21454600
+     18.19430800      2       4.13340000
+4     ----- s-f potential -----
+    283.26422700      2      13.04309000
+     62.47195900      2       8.22168200
+    -13.71338300      2       4.21454600
+    -18.19430800      2       4.13340000
+6     ----- p-f potential -----
+     72.00149900      2      10.46777700
+    144.00227700      2       9.11890100
+      5.00794500      2       6.75479100
+      9.99155000      2       6.25259200
+    -13.71338300      2       4.21454600
+    -18.19430800      2       4.13340000
+6     ----- d-f potential -----
+     36.39625900      2       8.08147400
+     54.59766400      2       7.89059500
+      9.98429400      2       4.95555600
+     14.98148500      2       4.70455900
+    -13.71338300      2       4.21454600
+    -18.19430800      2       4.13340000
+PO-ECP GEN    60    3
+4     ----- f-ul potential -----
+     17.42829500      2       5.01327000
+     23.38035300      2       4.98464000
+      0.16339200      2       1.32676000
+      0.32456600      2       1.52875800
+6     ----- s-f potential -----
+    283.24470600      2      13.27722700
+     62.39646100      2       8.39951800
+    -17.42829500      2       5.01327000
+    -23.38035300      2       4.98464000
+     -0.16339200      2       1.32676000
+     -0.32456600      2       1.52875800
+8     ----- p-f potential -----
+     71.99171600      2      10.66568200
+    143.97187100      2       9.28375300
+      4.94961500      2       6.87274900
+      9.74049900      2       6.32615000
+    -17.42829500      2       5.01327000
+    -23.38035300      2       4.98464000
+     -0.16339200      2       1.32676000
+     -0.32456600      2       1.52875800
+8     ----- d-f potential -----
+     36.37838300      2       8.21486600
+     54.56271500      2       8.00869600
+      9.88949900      2       5.05522700
+     14.69387700      2       4.78255300
+    -17.42829500      2       5.01327000
+    -23.38035300      2       4.98464000
+     -0.16339200      2       1.32676000
+     -0.32456600      2       1.52875800
+AT-ECP GEN    60    3
+4     ----- f-ul potential -----
+     19.87019800      2       5.81216300
+     26.41645200      2       5.75371500
+      0.99497000      2       2.51347200
+      1.49070100      2       2.53626100
+7     ----- s-f potential -----
+     49.95715800      2      30.20083200
+    283.21037100      2      13.61230600
+     62.28105200      2       8.52934000
+    -19.87019800      2       5.81216300
+    -26.41645200      2       5.75371500
+     -0.99497000      2       2.51347200
+     -1.49070100      2       2.53626100
+8     ----- p-f potential -----
+     71.98237100      2      10.85406500
+    143.90353200      2       9.46822900
+      4.87175900      2       7.03111400
+      8.98305900      2       6.14385800
+    -19.87019800      2       5.81216300
+    -26.41645200      2       5.75371500
+     -0.99497000      2       2.51347200
+     -1.49070100      2       2.53626100
+8     ----- d-f potential -----
+     36.36323700      2       8.31351500
+     54.54897000      2       7.99896500
+      9.77628500      2       5.17996600
+     14.26475500      2       4.94222600
+    -19.87019800      2       5.81216300
+    -26.41645200      2       5.75371500
+     -0.99497000      2       2.51347200
+     -1.49070100      2       2.53626100
+RN-ECP GEN    60    3
+4     ----- f-ul potential -----
+     21.79729000      2       6.34857100
+     28.94680500      2       6.29594900
+      1.44736500      2       2.88211800
+      2.17796400      2       2.90804800
+7     ----- s-f potential -----
+     49.96555100      2      30.15124200
+    283.07000000      2      14.52124100
+     62.00287000      2       8.05203800
+    -21.79729000      2       6.34857100
+    -28.94680500      2       6.29594900
+     -1.44736500      2       2.88211800
+     -2.17796400      2       2.90804800
+8     ----- p-f potential -----
+     71.96911900      2      11.00994200
+    143.86055900      2       9.61762500
+      4.71476100      2       7.33600800
+      9.01306500      2       6.40625300
+    -21.79729000      2       6.34857100
+    -28.94680500      2       6.29594900
+     -1.44736500      2       2.88211800
+     -2.17796400      2       2.90804800
+8     ----- d-f potential -----
+     36.36836500      2       8.36922000
+     54.55176100      2       8.11697500
+      9.63448700      2       5.35365600
+     14.38790200      2       5.09721200
+    -21.79729000      2       6.34857100
+    -28.94680500      2       6.29594900
+     -1.44736500      2       2.88211800
+     -2.17796400      2       2.90804800
+$END

data/pseudo/ncsu

@@ -1,263 +0,0 @@
-H GEN 0 1
-3
-1.00000000000000    1 21.24359508259891 
-21.24359508259891   3 21.24359508259891 
--10.85192405303825  2 21.77696655044365 
-1
-0.00000000000000    2 1.000000000000000 
-
-B GEN 2 1
-3
- 3.00000   1 31.49298
- 94.47895  3 22.56509
--9.74800   2 8.64669 
-1
- 20.74800  2 4.06246 
-
-C GEN 2 1 
-3
- 4.00000  1 14.43502
-57.74008  3 8.39889 
--25.81955 2 7.38188 
-1
-52.13345  2 7.76079 
-
-N GEN 2 1
-6
-  3.25000    1  12.91881  
-  1.75000    1  9.22825   
-  41.98612   3  12.96581  
-  16.14945   3  8.05477   
- -26.09522   2  12.54876  
- -10.32626   2  7.53360   
-2
-  34.77692   2  9.41609   
-  15.20330   2  8.16694
-
-O GEN 2 1
-3
-  6.000000 1  12.30997
-  73.85984 3  14.76962
- -47.87600 2  13.71419
-1
-  85.86406 2  13.65512
-
-F GEN 2 1
-3
-7.0 1 11.3954401213
-79.7680808491 3 10.49201883
--49.4990068225 2 10.2868054098
-1
-51.3934743997 2 11.3903478843
-
-Na GEN 10 2
-3
-  1.000000  1 4.311678 
-  4.311678  3 1.925689 
- -2.083137  2 1.549498 
-2
-  6.234064  2 5.377666 
-  9.075931  2 1.408414 
-2
-  3.232724  2 1.379949 
-  2.494079  2 0.862453 
-
-Mg GEN 10 2
-3
-  2.000000 1 6.048538 
- 12.097075 3 2.796989 
--17.108313 2 2.547408 
-2
-  6.428631 2 5.936017 
- 14.195491 2 1.592891 
-2
-  3.315069 2 1.583969 
-  4.403025 2 1.077297 
-
-Al GEN 2 1
-3
-  11.000000 1 11.062056                   
- 121.682619 3 12.369778                   
- -82.624567 2 11.965444                   
-2
-  25.157259 2 81.815564                   
- 113.067525 2 24.522883    
-
-Si GEN 10 2
-3
-   4.000000 1 5.168316
-  20.673264 3 8.861690
- -14.818174 2 3.933474
-2
-  14.832760 2 9.447023
-  26.349664 2 2.553812
-2
-   7.621400 2 3.660001
-  10.331583 2 1.903653
-
-P GEN 2 1
-3
-   13.000000 1 15.073300
-  195.952906 3 18.113176
- -117.611086 2 17.371539
-2
-  25.197230 2 101.982019
- 189.426261 2  37.485881
-
-S GEN 2 1
-3
-   14.000000 1 17.977612
-  251.686565 3 20.435964
- -135.538891 2 19.796579
-2
-  25.243283 2 111.936344 
- 227.060768 2  43.941844
-
-Cl GEN 2 1
-3
-   15.000000 1 22.196266
-  332.943994 3 26.145117
- -161.999982 2 25.015118
-2
-  26.837357 2 124.640433 
- 277.296696 2  52.205433
-
-Ar GEN 2 1
-3
-   16.000000 1  23.431337
-  374.901386 3  26.735872
- -178.039517 2  26.003325
-2
-   25.069215 2 135.620522 
-  332.151842 2  60.471053
-
-Sc GEN 10 2
-4
-   11.00000000 1 16.02394388
-  176.26338271 3 14.08647403
-  -83.68149599 2 11.93985121
-    0.43282764 2  3.69440111
-2
-  153.96530175 2 11.49466541
-   14.93675657 2  5.01031394
-2
-   97.21725690 2 11.45126730
-   10.81704018 2  4.76798446
-
-Ti GEN 10 2
-4
-  12.00000000 1 18.41366202
- 220.96394426 3 15.92292414
- -94.29025824 2 13.65000623
-   0.09791142 2  5.09555210
-2
- 173.94657235 2 12.70580613
-  18.83768333 2  6.11178551
-2
- 111.45672882 2 12.64091929
-  11.17702682 2  5.35437415
-
-V GEN 10 2
-4
-   13.00000000 1 20.32168914
-  264.18195885 3 19.59698040
- -115.29293208 2 17.33147348
-   -0.66288726 2  5.12320657
-2
-  195.56713891 2 15.12502150
-   22.88642834 2  6.29898914
-2
-  126.42119500 2 15.93855113
-   16.03597127 2  5.74006266
-
-Cr GEN 10 2
-4
-   14.00000000 1 18.28091074
-  255.93275041 3 17.09800655
- -132.01826317 2 16.72267276
-   -0.77388761 2  5.02865105
-2
-  219.48146209 2 16.90078760
-   28.07933176 2  7.33662150
-2
-  139.98396871 2 17.31974516
-   19.54835786 2  6.92409757
-
-Mn GEN 10 2
-4
-   15.00000000 1 21.91937433
-  328.79061500 3 21.35527127
- -162.05172805 2 21.27162653
-   -1.82694272 2  7.93913962
-2
-  244.66870492 2 18.92044965
-   33.54162717 2  8.32764757
-2
-  162.35033685 2 20.17347020
-   24.17956695 2  7.80047874
-
-Fe GEN 10 2
-4
-   16.00000000 1 23.22091713
-  371.53467417 3 23.54714679
- -181.22603445 2 23.47256344
-   -2.37305236 2  9.85238815
-2
-  277.50032547 2 22.21062697
-   46.20495585 2  9.51515800
-2
-  194.99875056 2 24.57000871
-   31.67945132 2  8.86648776
-
-Co GEN 10 2
-4
-   17.00000000 1 25.00124115
-  425.02109971 3 22.83490096
- -195.48211282 2 23.47468155
-   -2.81572866 2 10.33794825
-2              
-  271.77708486 2 23.41427030
-   54.26461121 2 10.76931694
-2
-  201.53430745 2 25.47446316
-   38.99231927 2 10.68404901
-
-Ni GEN 10 2
-4
-  18.000                 1 2.82630001015327e+01
-  508.7340018275886      3 2.69360254587070e+01
- -2.20099999296390e+02   2 2.70860075292970e+01
- -2.13493270999809e+00   2 1.22130001295874e+01
-2
-  3.21240002430625e+02   2 2.64320193944270e+01
-  6.03470084610628e+01   2 1.17489696842121e+01
-2
-  2.36539998999428e+02   2 2.94929998193907e+01
-  4.43969887908906e+01   2 1.15569831458722e+01
-
-Cu GEN 10 2
-4
-  19.00000000 1 31.53811263 
- 599.22413997 3 31.06925531 
--244.68915484 2 30.59035868 
-  -1.29349525 2 14.05141063 
-2
- 370.71371824 2 29.35562242 
-  66.27560813 2 12.77235919 
-2
- 271.66281028 2 33.51694543 
-  49.76265057 2 12.52471484 
-
-Zn GEN 10 2
-4
-   20.00000000 1 35.80797616
-  716.15952323 3 34.53646083
- -204.68393323 2 28.62830178
-    0.76026614 2  7.96239682
-2
-  431.70804302 2 35.02141356
-   95.87640437 2 14.63498691
-2
-  313.57770563 2 42.22979234
-   74.01270048 2 14.57429304
-

docs/Makefile

@@ -14,7 +14,7 @@ help:
 .PHONY: help Makefile auto
 
 auto:
-	cd source ; python2 auto_generate.py
+	cd source ; python3 auto_generate.py
 
 # Catch-all target: route all unknown targets to Sphinx using the new
 # "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).

docs/ref

@@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
   or use `IRPF90`_ and define
   _IRPF90: http://irpf90.ups-tlse.fr
   somewhere
-* References of published results with QP should be added into docs/source/research.bib in bibtex
+* References of published results with QP should be added into docs/source/references.bib in bibtex
   format

docs/requirements.txt

@@ -1,2 +1,2 @@
-sphinxcontrib-bibtex==0.4.0
-sphinx-rtd-theme==0.4.2
+sphinxcontrib-bibtex
+sphinx-rtd-theme