atsim.potentials._dlpoly_writeTABEAM

Module containing functions for creating DL_POLY TABEAM files

Module Contents

Functions

writeTABEAM(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title=’’) Create TABEAM file for use with the DL_POLY simulation code.
writeTABEAMFinnisSinclair(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title=’’) Create Exended EAM variant of DL_POLY TABEAM file.
atsim.potentials._dlpoly_writeTABEAM.writeTABEAM(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title='')[source]

Create TABEAM file for use with the DL_POLY simulation code.

See also

For a working example using this function see Example 2b: Tabulate Al-Cu Alloy Potentials Using writeTABEAM() for DL_POLY

Parameters:
  • nrho (int) – Number of entries in tabulated embedding functions
  • drho (float) – Step size between consecutive embedding function entries
  • nr (int) – Number of entries in tabulated pair potentials and density functions
  • dr (float) – Step size between entries in tabulated pair potentials and density functions
  • eampots – Potentials List of potentials.EAMPotential objects
  • pair – Potentials List of potentials.Potential objects
  • out (file object) – Python file object to which TABEAM data should be written
  • title (str) – Title of TABEAM file
atsim.potentials._dlpoly_writeTABEAM.writeTABEAMFinnisSinclair(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title='')[source]

Create Exended EAM variant of DL_POLY TABEAM file.

The EAMPotential instances within the eampots list are expected to provide individual density functions for each species pair in the species being tabulated. See __init__() for how these are specified to the EAMPotential constructor.

Note

The Extended EAM variant for which this function creates TABEAM files (i.e. metal potential type = eeam) is only supported in DL_POLY versions >= 4.05.

See also

For a working example using this function see Example 3b: Tabulate Al-Fe Finnis-Sinclair Potentials Using writeTABEAMFinnisSinclair() for DL_POLY

Parameters:
  • nrho (int) – Number of entries in tabulated embedding functions
  • drho (float) – Step size between consecutive embedding function entries
  • nr (int) – Number of entries in tabulated pair potentials and density functions
  • dr (float) – Step size between entries in tabulated pair potentials and density functions
  • eampots – Potentials List of atsim.potentials.EAMPotential objects
  • pairpots (list) – Potentials List of atsim.potentials.Potential objects
  • out (file object) – Python file object to which TABEAM data should be written
  • title (str) – Title of TABEAM file