ESCDF - Settings

From ESL
Jump to navigation Jump to search
{{#if: |

Source authors:
{{{authors}}}

}}{{#if: |

License: {{{license}}}

}}{{#if: |

Download: {{{download}}}

}}{{#if: |

Documentation: {{{documentation}}}

}}{{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

|{{#if:
  • ESCDF - Electronic Structure Common Data Format
  • |

    Links to other ESL entries

    | {{#if: |

    Links to other ESL entries

    |}}}}}}}}}}}}{{#if: |

    Functionalities:

      {{{functionalities}}}

    }}{{#if: |

    Algorithms:

      {{{algorithms}}}

    }}{{#if: |

    Generic interfaces:

      {{{generic interfaces}}}

    }}{{#if: |

    APIs:

      {{{apis}}}

    }}{{#if:
  • ESCDF - Electronic Structure Common Data Format
  • |

    Data standards:

    }}{{#if: |

    Software:

      {{{software}}}

    }}

    General overview

    This group contains optional information that pertains to general parameters of the calculation.

    This group may contain the following subgroups (that may have the listed attributes):

    • program_info
      • program_name
      • program_version
      • program_compiletime
    • time_info
      • time_calculation
      • time_calculation_start
      • time_calculation_end
      • date_calculation_start
      • date_calculation_end
    • method_info
      • relativity_method
      • van_der_Waals_method
      • exchange_correlation_method
    • convergence_info
      • energy_criterion
      • charge_density_criterion
      • force_criterion
      • number_of_iterations
    • parallelization_info
      • host_type
      • host_number
      • parallelization_method



    Back to ESCDF - Electronic Structure Common Data Format