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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_0Distribution 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. | ||

PACS: 31.15.ae. | ||

Classification: 7.3. | ||

Nature of problem:Topological analysis of the electron density in periodic solids. | ||

Solution method: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. | ||

Running time: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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