Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aecb_v1_0.tar.gz(12483 Kbytes)|
|Manuscript Title: Critic: a new program for the topological analysis of solid-state electron densities|
|Authors: A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás, Víctor Luaña|
|Program title: CRITIC|
|Catalogue identifier: AECB_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)157|
|Programming language: FORTRAN 77 and 90.|
|Computer: Any computer capable of compiling Fortran.|
|Operating system: Unix, GNU/Linux.|
|Keywords: Quantum Theory of Atoms in Molecules (QTAIM), topological analysis, electron density, WIEN2K, aiPI.|
Nature of problem:
Topological analysis of the electron density in periodic solids.
The automatic localization of the electron density critical points is based on a recursive partitioning of the Wigner-Seitz cell into tetrahedra followed by a Newton search from significant points on each tetrahedra. Plotting of and integration on the atomic basins is currently based on a new implementation of Keith's promega algorithm.
Variable, depending on the task. From seconds to a few minutes for the localization of critical points. Hours to days for the determination of the atomic basins shape and properties. Times correspond to a typical 2007 PC.
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