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 theDL_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 theeampots
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 theEAMPotential
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