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ACE-Molecule Wiki

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.

Main features

Large-scale electronic structure simulation

ACE-Molecule mainly targets the efficient electronic structure calculation of large molecular or condensed-matter system.

You can refer parallelizaiton test issue page

Metal nanoparticle polarizability calcualtion

Silver nanocluster (Ag₁₂₄₃₁, ~9nm) polarizability calculation with ADA method.

SOMO of graphdiyne-Li system

Long-range corrected hybrid functional calculation. For the fast and accurate result, we adopt LC-wPBE(2Gau) functional and implemented in this program.

Excited-state calculation

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.

Numerical aspects

Real-space method

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

Installation

Requirements

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.

You can find Trilinos library from the Trilinos official website, https://trilinos.org/download/

LibXC library. Version higher than 4.0.0 are required. Libxc is exchange-correlation libraries. Except for a few functionals, most of the functionals are rely on that library.

You can find LibXC library from the official website, http://www.tddft.org/programs/libxc/download/

CMake(minimum version 2.8) is required to install ACE-Molecule.
You may want to invoke, for example, "apt install cmake" to install it easily using aptitude.
MPI will be used for building Trilinos package to build ACE-Molecule.

For optional libraries, please refer the below list

CUDA: If you want to enable GPU, CUDA library should be used.
MAGMA: Additional library for GPU calculations.(Optional) See Installation tutorial
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!

Mandatory variables

TRILINOS_PATH (PATH): Path to Trilinos package.
LIBXC_PATH (PATH): Path to LibXC library.

Optional variables

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)
GSL_PATH (PATH): Path to GSL library (currently supports static linking only).
EDISON (BOOL): This option will be deprecated soon. Compiles for EDISON version. Some inputs are modified and add default values.
CUDA_TOOLKIT_ROOT_DIR (PATH): This parameter turn enable GPU calculations
CUDA_FLAGS (STRING): nvcc options
MAGMA_PATH (PATH): Path to Magma library.
MKL_PATH (PATH): Path to MKL library. The DDA calculation requires the MKL library.
ACE_STATIC_LINK(BOOL): Set static building (no longer valid)

Manual

Structure of the program

All input variables of ACE-Molecule should be written in block-structure format.

Variables

All input variables of ACE-Molecule should be written in block-structure format. More detail explanations for input variable of ACE-Molecule can be found in Variables page.

Examples

Tutorials

ASE tutorials

Using ASE to explore egg-box effect

Technical reports

PAW initialization speed and memory

Examples

If you needs example to run ACE-Molecule, please check test folder and pages for variables

TODO list

Hessian calculation
Build error and assert functions under Util folder