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About ADPACK

ADPACK (Atomic Density functional program PACKage) is a program package for atomic density functional calculations, in which either Schrödinger or Dirac equation under a spherical atomic potential is numerically solved within a local density approximation (LDA) [1,2] or a generalized gradient approximation (GGA) [3] to the exchang-correlation energy. The distribution of this program package and the source codes follow the practice of the GNU General Public Licence (GPL) [23]. The program package can be freely downloadable from http://www.openmx-square.org/.

Features of ADPACK Ver. 2.2 are summarized as follows: The norm-conserving pseudopotentials and pseudo-atomic orbitals generated by ADPACK could be input data to OpenMX, a program package of performing density functional calculations for molecules and solids. It is expected that ADPACK is executable on a standard unix-like environment such as unix, linux, and cygwin [22], since the code is written in a standard C language. A database of pseudopotentials and pseudo-atomic orbitals is also found in the above website.


next up previous contents
Next: Installation Up: User's manual of ADPACK Previous: Contents   Contents
2011-09-28