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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:
- All electron calculation by the Schrödinger or Dirac equation
- LDA and GGA treatment to exchang-correlation energy
- All electron LDA and Hartree-Fock calculations by a finite element method (FEM) for the Schrödinger equation
- Pseudopotential generation by the Troullier and Martine (TM) [4]
and Bachelet, Hamann, and Schluter (BHS) [5], and
Morrison, Bylander, and Kleinman (MBK) [6] schemes
- Pseudopotential generation for unbound states by Hamann's scheme [9]
- Kleinman and Bylander (KB) separable pseudopotential [7]
- Separable pseudopotential with Blöchl multiple projectors [8]
- Partial core correction to exchange-correlation energy [14]
- Logarithmic derivatives of wave functions [16]
- Detection of ghost states in separable pseudopotentials [17]
- Scalar relativistic treatment [18]
- Fully relativistic treatment with spin-orbit coupling [6,19]
- Generation of pseudo-atomic orbitals under
a confinement potential [15]
- Analysis of wave functions
- Analysis of elecron density
- Database of pseudopotentials and pseudo-atomic orbitals

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.

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2011-09-28