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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
328 lines
8.0 KiB
ReStructuredText
328 lines
8.0 KiB
ReStructuredText
============
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Installation
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============
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The |qp| can be downloaded on GitHub as an `archive
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<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
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repository <https://github.com/LCPQ/quantum_package>`_.
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.. code:: bash
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git clone https://github.com/QuantumPackage/qp2
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Before anything, go into your :file:`quantum_package` directory and run
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.. code:: bash
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./configure
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This script will create the :file:`quantum_package.rc` bash script, which
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sets all the environment variables required for the normal operation of the
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*Quantum Package*.
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Running this script will also tell you which external dependencies are missing
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and need to be installed.
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When all dependencies have been installed, ( the :command:`configure` will tell you)
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
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Requirements
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============
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- Linux OS
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- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
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- `GNU make`_
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- `Autoconf`_
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- `Python`_ > 2.6
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- |IRPF90| : Fortran code generator
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- |EZFIO| : Easy Fortran Input/Output library generator
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- |BLAS| and |LAPACK|
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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When all the dependencies have been installed, go into the :file:`config`
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directory, and copy the configuration file that corresponds to your
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architecture. Modify it if needed, and run :command:`configure` with
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:option:`configure -c`.
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.. code:: bash
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cp ./config/gfortran.example config/gfortran.cfg
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./configure -c config/gfortran.cfg
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.. note::
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The ``popcnt`` instruction accelerates *a lot* the programs, so the
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SSE4.2, AVX or AVX2 instruction sets should be enabled in the
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configuration file if possible.
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Help for installing external dependencies
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=========================================
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Using the :command:`configure` executable
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-----------------------------------------
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The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
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The command is to be used as follows:
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.. code:: bash
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./configure --install <package>
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The following packages are supported by the :command:`configure` installer:
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* ninja
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* irpf90
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* zeromq
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* f77zmq
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* gmp
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* ocaml ( :math:`\approx` 10 minutes)
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* ezfio
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* docopt
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* resultsFile
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* bats
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Example:
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.. code:: bash
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./configure -i ezfio
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.. note::
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When installing the ocaml package, you will be asked the location of where it should be installed.
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A safe option is to enter the path proposed by the |QP|:
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QP>> Please install it here: /your_quantum_package_directory/bin
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So just enter the proposition of the |QP| and press enter.
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If the :command:`configure` executable fails to install a specific dependency
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-----------------------------------------------------------------------------
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If the :command:`configure` executable does not succeed to install a specific dependency,
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
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Before doing anything below, try to install the packages with your package manager
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(:command:`apt`, :command:`yum`, etc).
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Ninja
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-----
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*Ninja* is a build system (like GNU make), with a focus on speed.
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* Download the latest binary version of Ninja
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here : `<https://github.com/ninja-build/ninja/releases/latest>`_
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* Unzip the ninja-linux.zip file, and move the ninja binary into
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the :file:`${QP_ROOT}/bin` directory.
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IRPF90
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------
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*IRPF90* is a Fortran code generator for programming using the Implicit Reference
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to Parameters (IRP) method.
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* Download the latest version of IRPF90
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here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive and go into the :file:`irpf90-*` directory to run
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:command:`make`
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.. note::
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The :envvar:`IRPF90_PATH` variable may need to be updated in the configuration
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file :file:`${QP_ROOT}/etc/irpf90.rc`.
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ZeroMQ and its Fortran binding
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------------------------------
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*ZeroMQ* is a high-performance asynchronous messaging library.
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* Download the latest stable version of ZeroMQ
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here : `<https://github.com/zeromq/libzmq/releases/latest>`_ and move the
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downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`zeromq-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix="${QP_ROOT}" --without-libsodium
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make
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make install
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* Download the Fortran binding
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here : `<https://github.com/zeromq/f77_zmq/releases/latest>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`f77_zmq-*` directory and run
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the following commands
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.. code:: bash
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export ZMQ_H=${QP_ROOT}/include/zmq.h
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make
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cp libf77zmq.a ${QP_ROOT}/lib
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cp libf77zmq.so ${QP_ROOT}/lib
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* Copy the :file:`f77_zmq_free.h` file in the ``ZMQ`` module as follows:
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.. code:: bash
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cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
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Zlib
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----
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*Zlib* is the compression library used by *gzip*.
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* Download the latest version of Zlib here:
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`<https://www.zlib.net/zlib-1.2.11.tar.gz>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`zlib-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix=${QP_ROOT}
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make
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make install
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With Debian or Ubuntu, you can use
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.. code:: bash
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sudo apt install zlib1g-dev
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GMP
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---
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GMP is the GNU Multiple Precision Arithmetic Library.
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* Download the latest version of gmp here:
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`<ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`gmp-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix=${QP_ROOT}
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make
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make install
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With Debian or Ubuntu, you can use
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.. code:: bash
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sudo apt install libgmp-dev
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OCaml
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-----
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*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety.
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* The following packages are required (Debian or Ubuntu):
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.. code:: bash
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sudo apt install libncurses5-dev pkg-config libgmp3-dev m4
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* Download the installer of the OPAM package manager here :
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`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* If you use OCaml only with the |qp|, you can install the OPAM directory
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containing the compiler and all the installed libraries in the
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:file:`${QP_ROOT}/external` directory as
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.. code:: bash
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export OPAMROOT=${QP_ROOT}/external/opam
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* Run the installer
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.. code:: bash
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echo ${QP_ROOT}/bin
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${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
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You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
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directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
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use it as an answer to where :command:`opam` should be installed.
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* Install the OCaml compiler
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.. code:: bash
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opam init --disable-sandboxing --comp=4.07.0
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eval `${QP_ROOT}/bin/opam env`
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* Install the required external OCaml libraries
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.. code:: bash
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opam install ocamlbuild cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving getopt
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EZFIO
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-----
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*EZFIO* is the Easy Fortran Input/Output library generator.
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* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
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Docopt
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------
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*Docopt* is a Python package defining a command-line interface description language.
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If you have *pip* for Python2, you can do
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.. code:: bash
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pip2 install --user docopt
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Otherwise,
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* Download the archive here : `<https://github.com/docopt/docopt/releases/tag/0.6.2>`_
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* Extract the archive
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* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
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