Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adeb_v2_0.tar.gz(9262 Kbytes)|
|Manuscript Title: A finite difference Hartree-Fock program for atoms and diatomic molecules|
|Authors: Jacek Kobus|
|Program title: 2dhf|
|Catalogue identifier: ADEB_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 184(2013)799|
|Programming language: Fortran 77, C.|
|Computer: any 32- or 64-bit platform.|
|Operating system: Unix/Linux.|
|RAM: Case dependent, from few MB to many GB|
|Keywords: Restricted open-shell Hartree-Fock method, DFT potentials, Prolate spheroidal coordinates, 8th-order discretization, (Multicolour) Successive overrelaxation.|
Does the new version supersede the previous version?: Yes
Nature of problem:
The program finds virtually exact solutions of the Hartree- Fock and density functional theory type equations for atoms, diatomic molecules and their ions. The lowest energy eigenstates of a given irreducible representation and spin can be obtained. The program can be used to perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and also DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the Self-Consistent Multiplicative Constant method.
Single particle two-dimensional numerical functions (orbitals) are used to construct an antisymmetric many-electron wave function of the restricted open-shell Hartree-Fock model. The orbitals are obtained by solving the Hartree-Fock equations as coupled two-dimensional second-order (elliptic) partial differential equations (PDE). The Coulomb and exchange potentials are obtained as solutions of the corresponding Poisson equations. The PDEs are discretized by the 8th-order central difference stencil on a two-dimensional single grid and the resulting large and sparse system of linear equations is solved by the (multicolour) successive overrelaxation method ((MC)SOR). The self-consistent-field iterations are interwoven with the (MC)SOR ones and orbital energies and normalization factors are used to monitor the convergence. The accuracy of solutions depends mainly on the grid and the system under consideration which means that within double precision arithmetic one can obtain orbitals and energies having up to 12 signicant figures. If more accurate results are needed the quadruple precison floating-point arithmetic can be used.
Reasons for new version:
Additional features, many modifications and corrections, improved convergence rate, overhauled code and documentation.
Summary of revisions:
see ChangeLog found in tar.gz archive
The present version of the program is restricted to 60 orbitals. The maximum grid size is determined at compilation time.
The program uses two C routines for allocating and deallocating memory. Several BLAS (Basic Linear Algebra System) routines are emulated by the program. When possible they should be replaced by their library equivalents.
automake and autoconf tools are required to build and compile the program; checked with f77, gfortran and ifort compilers
Very case dependent - from a few CPU seconds for the H2 defined on a small grid up to several weeks for the Hartree-Fock-limit calculations for 40-50 electron molecules.
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