ACE-Molecule, which stands for Advanced Computational Engine for Molecule, is a quantum chemistry package based on a real-space numerical grid. The package aims to carry out accurate and fast electronic structure calculations for large molecular systems. The present main features are including ground-state DFT calculations using LDA, GGA, and hybrid functionals with an exact-exchange potential under the KLI approximation, atomic force calculations, and excited-state calculations using linear-response TD-DFT, CIS, and CISD methods.
The ACE-Molecule project is opened to anyone who has interests in testing various experimental features.
Large-scale electronic structure simulation
ACE-Molecule mainly targets the efficient electronic structure calculation of large molecular or condensed-matter system.
ACE-Molecule developers have developed and implemented efficient and reliable calculation methods for excited-state calculations in the real-space numerical grid. (e.g. TDDFT, CIS, etc) Following list contains our previous works.
ACE-Molecule package support two different stencil-based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer this paper
Pseudopotential and PAW
ACE-Molecule uses pseudopotentials or PAW to eliminate cusp-like behavior around nuclear potential. Currently, we support Norm-conserving pseudopotentials and PAW method.
You may refer this paper
The following library and programs are required to install ACE-Molecule.
Trilinos library. Version higher than 12.0.1 have been tested for this program.
Trilinos package, which is developed by Sandia National Laboratory takes charge of linear algebraic operations in ACE-Molecule. The most of performance-sensitive part is handled by Trilinos package.
We recommend you to compile Trilinos library manually with MPI compiler because the choice of LAPACK/BLAS/MPI/compiler for building Trilinos affects this program profoundly.
Also, default configurations used for ACE-Molecule follows the setting that is used for Trilinos.
Note that Trilinos library should be compiled to support complex numbers.
GNU Scientific Libraries(GSL): See http://www.gnu.org/software/gsl/. You may want to type "apt install libgsl-dev" to install it easily using aptitude. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization.
LibXML2: The library required for the PAW dataset parsing. Additional to the LibXML2 library, you need a developer package.
You may want to invoke, for example, "apt install libxml2-dev" to install the developer files easily using aptitude.
Install using CMake
CMAKE INSTALL INSTRUCTION LINK FILE - THIS Section should be separated into ANOTHER DOCUMENTS!
TRILINOS_PATH (PATH): Path to Trilinos package.
LIBXC_PATH (PATH): Path to LibXC library.
ENABLE_CI (BOOL): This option determines whether enabling CI or not.
ENABLE_MAGMA (BOOL): This option determines whether enabling MAGMA or not. Magma should be compiled as a shared library form (.so)
ENABLE_SCALAPACK (BOOL): This option determines whether enabling ScaLAPACK (experimental option)
ENABLE_EX_DIAG (BOOL): This option will be deprecated soon. Compiles and enables BlockKrylovSchur and BlockDavidson solver from Trilinos Anasazi.
CMAKE_CXX_FLAGS (STRING): ACE-Molecule automatically uses CXX FLAGS used when compiling the Trilinos package. This option can add additional options. (not recommended)