DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules

Abstract

DAMQT 2.0 is a new version of the DAMQT package for the analysis of electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces. Algorithms for the partition of the electron density and the computation of related properties like density deformations, electrostatic potential and field and Hellmann–Feynman forces have been improved and their codes, fully rewritten. MPI versions of the most computational demanding modules are now included in the package for parallel computation. The Graphical User Interface has been also enhanced, with new features including a 2D plotter and significant improvements in the 3D viewer. Program summaryProgram title: DAMQT 2.0Catalogue identifier: AEDL_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDL_v2_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GPLv3No. of lines in distributed program, including test data, etc.: 317,270No. of bytes in distributed program, including test data, etc.: 40,193,220Distribution format: tar.gzProgramming language: Fortran90 and C++.Computer: Any.Operating system: Linux, Windows (7, 8).RAM: 200 MbytesClassification: 16.1.Catalogue identifier of previous version: AEDL_v1_0Journal reference of previous version: Comput. Phys. Comm. 180(2009)1654External routines: Qt (4.8 or higher), OpenGL (3.x or higher), freeGLUT 2.8.xNature of problem: Analysis of the molecular electron density and density deformations, including fast evaluation of electrostatic potential, electric field and Hellmann–Feynman forces on nuclei.Solution method: The method of Deformed Atoms in Molecules, reported elsewhere [1], is used for partitioning the molecular electron density into atomic fragments, which are further expanded in spherical harmonics times radial factors. The partition is used for defining molecular density deformations and for the fast calculation of several properties associated to density.Restrictions: Density must come from an LCAO calculation (any level) with spherical (not Cartesian) Slater or Gaussian functions.Unusual features: The program contains an OPEN statement to binary files (stream) in several files. This statement has not a standard syntax in Fortran 90. Two possibilities are considered in conditional compilation: Intel’s ifort and Fortran2003 standard. The latter is applied to compilers other than ifort (gfortran uses this one, for instance).Additional comments: Quick-start guide and User’s manual in PDF format included in the package. User’s manual is also accessible from the Graphical User Interface.The distribution file for this program is over 40 Mbytes and therefore is not delivered directly when downloaded or Email is requested. Instead an html file giving details of how the program can be obtained is sent.Running time: Largely dependent on the system size and the module run (from fractions of a second to hours).