Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aapc_v1_0.gz(1 Kbytes)|
|Manuscript Title: Gilat-Raubenheimer method for k-space integration.|
|Authors: A. Simunek|
|Program title: GRINT|
|Catalogue identifier: AAPC_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 20(1980)349|
|Programming language: Fortran.|
|Computer: ICL 4-72.|
|Operating system: MULTIJOB ICL 4-72.|
|RAM: 22K words|
|Word size: 8|
|Keywords: K-space, Density of states, Solid state physics, Liquid.|
Nature of problem:
Integrals over k-space which include a Dirac delta-function may be calculated by this subroutine GRINT. The procedure represents the results (density of states, optical spectra, phonon spectra and other distribution functions) by means of a one-dimensional array DSF.
The k-space is divided into a large number of cubes. The integral over k-space is transformed to an integral over surfaces of constant energy, and in each of the small cubes the actual energy surface in the cube is replaced by a plane. Linear expansion of the energy around the cube centre using the gradient of energy at the cube centre is employed.
9 CPU (33 s) for the test run (GRINT is called 30**3 times).
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