SQARE

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{{#if: Micael Oliveira, Max Planck Institute, Hamburg, Germany
Yann Pouillon, University of the Basque Country, San Sebastián, Spain

William Huhn, Duke University, Durham (NC), USA |

Source authors:
Micael Oliveira, Max Planck Institute, Hamburg, Germany
Yann Pouillon, University of the Basque Country, San Sebastián, Spain
William Huhn, Duke University, Durham (NC), USA

}}{{#if: LGPL |

License: LGPL

}}{{#if: E-CAM Gitlab Repository |

Download: E-CAM Gitlab Repository

}}{{#if: |

Documentation: {{{documentation}}}

}}{{#if:
  • Solvers
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  • Solvers
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    Functionalities:

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    Algorithms:

      {{{algorithms}}}

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    Generic interfaces:

      {{{generic interfaces}}}

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    APIs:

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    SQARE = Solvers for Quantum Atomic Radial Equations.

    Algorithm

    Coming soon ...


    Generic programming interface

    Describes the programming interface for the implementation of an algorithm in generic terms. It should be human-readable and descriptive, listing the physical quantities involved (e.g., the Hamiltonian, the lattice vectors, etc.) rather than specifying how these are to be represented within the code.


    Application programming interface

    Describes the API (application programming interfaces) in strict terms, i.e., it should give all the information necessary to be implementable within a piece of code with no ambiguities.


    subroutine theRoutine( a, B, result, n, w)

    Implementation independent:

    • a (input) INTEGER
      Variable .
    • B (input) DOUBLE PRECISION array, dimension (a,a)
      Matrix .
    • result (output) DOUBLE PRECISION array, dimension (a,a)
      The result.

    Algorithm specific:

    • n (output) DOUBLE PRECISION
      Variable .

    Implementation specific:

    • w (input, optional) LOGICAL
      T: Do this.
      F: Don't do it.

    Software description and installation

    This package follows the traditional configure; make; make install procedure of standard open-source packages.


    Prerequisites

    SQARE depends on the following packages:

    • Check: to run the test suite.


    Instructions

    Coming soon ...


    Tests

    The test suite of SQARE can be run by typing 'make check' from the top build directory.


    References

    (Optional)