This program is a real-space density functional theory (DFT) package.
# Numerical Approach
ACE-Molecule package support two different stencil based approaches.
The first is Sinc basis set expansion.
The other is Finite Difference Method.
# Pseudopotential and PAW
Since nuclear potentials are rapidly changed,
# Density Functional Theory
The primary goal of this program is to calculate molecular system within Density Functional Theory
# DFT-CI
Ordinary DFT method contain several well-known problems. In order to solve them,
# TODO
## Feature
unrestricted TDDFT feature
## Maintenance
Build error and assert functions under Util folder
# Requirements
ACE-Molecule depends on following libraries.
Trilinos. Version higher than 11.6.1 are tested.
Although trilinos package can be found on numerous linux repositories, it is recommended to compile it manually with MPI compiler,
since the choice of LAPACK/BLAS/MPI/compiler for building Trilinos affects this program heavily.
CMake will try to use compilers and MPI used for building Trilinos package to build ACE-Molecule.
LibXC. Version higher than 3.0.0 are recommended.
You may want to type "apt install libxc-dev" to install it easily using aptitude.
LibXML2. Although the most linux distribution contains LibXML2 by default, you need developer files.
You may want to type "apt install libxml2-dev" to install the developer files easily using aptitude.
GSL (GNU Scientific libraries).
See http://www.gnu.org/software/gsl/.
You may want to type "apt install libgsl-dev" to install it easily using aptitude.
# Installation
ACE-Molecule currently contains 4 mandatory dependencies. First of all, Trilinos packages, which is developed by Sandia National Lab. takes charge of linear algebraic operations in ACE-Molecule. The most of performance-sensitive part is done by Trilinos package. Thus, please take care of installing Trilinos package to obtain high performance. Also, default configurations used for ACE-Molecule is determined as the same to the configuration that are used for Trilinos.
Libxc is exchange-correlation libraries. Except a few functionals, most of functionals are rely on that library. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization. CMake(minimum version 2.8) is required to install ACE-Molecule.
For optional libraries, please refer the below list
CUDA : If you want to enable GPU, CUDA library should be given
MAGMA : For GPU calculations, this is optional dependency.
