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https://github.com/pomerol-ed/pomerol

Exact diagonalization, Lehmann's representation, Two-particle Green's functions
https://github.com/pomerol-ed/pomerol

c-plus-plus condensed-matter exact-diagonalization greens-functions hubbard physics pomerol quantum

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Exact diagonalization, Lehmann's representation, Two-particle Green's functions

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README 

        
[![DOI](https://zenodo.org/badge/4569/aeantipov/pomerol.svg)](

http://dx.doi.org/10.5281/zenodo.17900)

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https://pomerol-ed.github.io/pomerol/)

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**pomerol** is an exact diagonalization (full ED) code written in C++ aimed at

solving condensed matter second-quantized models of interacting fermions

and bosons on finite size lattices at finite temperatures.

It is designed to compute thermal expectation values of observables, single- and

two-particle Green's functions as well as susceptibilities.



##  Features



  * High performance exact calculation of Green's functions, two-particle

    Green's functions and susceptibilities in Matsubara domain.

  * Many-body Hamiltonians can be specified in a natural mathematical form using

    [libcommute's](https://krivenko.github.io/libcommute/) Domain-Specific

    Language. Hamiltonian presets for commonly used lattice models are also

    available.

  * Automatic symmetry analysis of the many-body Hamiltonians drastically

    reduces computational costs.

  * [Eigen 3](http://eigen.tuxfamily.org) template library is used for numerical

    linear algebra.

  * [MPI](http://en.wikipedia.org/wiki/Message_Passing_Interface) +

    [OpenMP](https://en.wikipedia.org/wiki/OpenMP) support.



## Installation

### From source



  - Check the *dependencies*:



    * A C++11 conformant compiler

    * CMake >= 3.11.0

    * Boost >= 1.54.0 (only headers are required)

    * Eigen >= 3.1.0

    * [libcommute >= 0.7.2](https://github.com/krivenko/libcommute) (will be

      downloaded by CMake if not found installed locally)

    * An MPI 3.0 implementation

    * Git to fetch the sources



  - Download the latest sources:



    ```

    git clone https://github.com/pomerol-ed/pomerol.git

    ```



  - Create a (temporary) build directory and change to it:



    ```

    mkdir build && cd build

    ```



  - In this build directory, run



    ```

    cmake  -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=

    ```

    * CMake tries to find an installation of libcommute, whose location can be

      specified by adding

      `-Dlibcommute_DIR=/lib/cmake/libcommute`

      to the command line. If this attempt fails, it will download an appropriate

      version of libcommute and co-install it alongside pomerol.

    * Add `-DTesting=OFF` to disable compilation of unit tests (not recommended).

    * Add `-DProgs=ON` to compile provided executables (from `progs`

      directory). Some of the executables depend on the

      [gftools](https://github.com/pomerol-ed/gftools) library, which will be

      automatically downloaded in case it cannot be found by CMake (use

      `-Dgftools_DIR` to specify its installation path). gftools supports saving

      to HDF5 through [ALPSCore](http://alpscore.org).

    * Add `-DDocumentation=OFF` to disable generation of reference

      documentation.

    * Add `-DUSE_OPENMP=OFF` to disable OpenMP optimization for two-particle GF

      calculation.

    * Add `-DBUILD_SHARED_LIBS=OFF` to compile static instead of shared libraries.

  - `make`

  - `make test` (if unit tests are compiled)

  - `make install`

  - `make doc` generates the Doxygen reference documentation in the `doc/html`

    subdirectory.



The library, _libpomerol_ is built. It can be used for linking with executables.

Some working executables are given in `prog` subdirectory.



> :warning: It has been [reported](https://github.com/pomerol-ed/pomerol/pull/60)

that some [MPICH](https://www.mpich.org/)-based MPI implementations, such as HPE

Cray MPI may not properly support `MPI_CXX_*` datatypes, which pomerol's code

depends on. In case you see failing MPI unit tests when linking to said MPI

libraries, try using CMake option `-DUse_MPI_C_datatypes=ON`.



## Interfacing with your own code and other libraries



Check the `tutorial` directory for an example of a pomerol-based code that is

linked to external libraries.



The interface to [TRIQS library](https://triqs.github.io/triqs/latest/) is

readily available: .



# Documentation

Check  or type `make doc` during

compilation stage to build the reference documentation.



[CHANGELOG.md](CHANGELOG.md) lists main changes introduced in each release.



# License

This Source Code Form is subject to the terms of the Mozilla Public License,

v. 2.0. If a copy of the MPL was not distributed with this file, You can obtain

one at .



# Academic usage



Please, attribute this work by a citation to

.



# Authors & Contributors

  * Andrey Antipov 

  * Igor Krivenko 

  * Mikhail Alejnikov

  * Alexey Rubtsov

  * Christoph Jung

  * Aljoscha Wilhelm

  * Junya Otsuki

  * Sergei Iskakov

  * Hiroshi Shinaoka

  * Nils Wentzell

  * Hugo U.R. Strand

  * Dominik Kiese



# Development/Help

Please, feel free to contact us and to contribute!