The software ATOMPAW generates projector and basis functions which are needed for
performing electronic structure calculations (Density-Functional Theory)
based on the Projector Augmented-Wave (PAW) method.
The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces output files containing the projector and basis functions and the corresponding matrix elements in a format which can be read by several DFT codes (abinit, quantum expresso, gpaw, pwpaw, onetep, and all codes that can read atomic PAW setups in the PAW-XML format).
Most of the relevant information is available on the ATOMPAW official website as well as on ATOMPAW github repository.
Many documentation files can be found in the doc directory. See especially the ~/doc/atompaw-usersguide.pdf file.
See COPYING file
Installation with CMake is the most straightforward method.
Once inside the ATOMPAW source directory, simply run:
mkdir build && cd build
cmake ..
make
[make install]
The linear algebra library (BLAS/LAPACK) should be automatically detected. If not, you can add the following on the cmake .. line:
-DBLAS_ROOT=/PATH/TO/BLAS -DLAPACK_ROOT=PATH/TO/LAPACK
The libxc library (collection of exchange-correlation functionals) should be automatically detected, although it is optional. If not, add the following on the cmake .. line:
-DLIBXC_ROOT=/PATH/TO/LIBXC
If you obtained the sources directly from the git repository,
you will first need to generate the configure script by running:
./bootstrap.sh
(This step is not necessary if you downloaded the sources from the ATOMPAW website)
Then run:
mkdir build && cd build
../configure --prefix=PATH/TO/ATOMPAW [options]
make
[make install]
Most commonly used options (for a complete list, run ./configure --help):
- A
BLAS/LAPACKlibrary is required. If not installed in a standard location, specify it with:
--with-linalg-prefix=PATH/TO/LINEAR/ALGEBRA - To link against the libxc library, which provides a collection of
exchange-correlation functionals, use:
--enable-libxc --with-libxc-prefix=PATH/TO/LIBXC.
If you are using macOS, you can use the Homebrew package manager to easily install the latest version of ATOMPAW. Once Homebrew is installed, simply run:
brew tap atompaw/repo
brew install atompaw
or directly:
brew install atompaw/repo/atompaw
Notes:
- Always use the latest Homebrew version (use brew upgrade).
- Bottles (compiled versions) are not always provided. If so, ATOMPAW will be built on the fly during installation process.