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EAM_QuinticHermiteSpline__MD_029719603993_001

Title
A single sentence description.
EAM Model Driver with quintic Hermite spline interpolation
Description EAM Model Driver which reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the Embedded-Atom Method (EAM) and Finnis Sinclair potentials. The driver is written in C++. The driver is designed to mimic/reproduce the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that it uses a qunitic Hermite spline instead of a cubic Hermite spline. The type of table file provided is automatically detected. This Model Driver complies with the KIM API interface standard, using any NBC and iterator or locator mode, publishes its parameters, and supports optional computation of `energy', `forces', `particleEnergy', `process_dEdr', and `process_d2Edr2'. Its initialization routine takes a KIM API object pointer, a pointer to a two-dimensional character array (each row of which contains the full path to a parameter file) of the form a[b][c], a pointer to the value of c, and a pointer to the value of b. This Model Driver expects b > 1 when multiple funcfl files are used to define a multi-species Model. Otherwise, it expects b = 1. In this case it determines the type of provided table file by the file's contents.
Disclaimer
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None
Contributor Mingjian Wen
Maintainer Mingjian Wen
Published on KIM 2016
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Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_029719603993_001
Extended KIM ID
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EAM_QuinticHermiteSpline__MD_029719603993_001
Citable Link https://openkim.org/cite/MD_029719603993_001
KIM Item TypeModel Driver
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
96.91% C++
3.09% Shell
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