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* unrestricted TDDFT feature
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* Build error and assert functions under Util folder
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# Requirements
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# Installation
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## Requirements
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ACE-Molecule depends on following libraries.
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Trilinos. Version higher than 12.0.1 are tested.
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- Trilinos. Version higher than 12.0.1 are tested.
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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.
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Although trilinos package can be found on numerous linux repositories, it is recommended to compile it manually with MPI compiler,
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since the choice of LAPACK/BLAS/MPI/compiler for building Trilinos affects this program heavily.
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CMake will try to use compilers and MPI used for building Trilinos package to build ACE-Molecule.
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LibXC. Version higher than 3.0.0 are recommended.
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You may want to type "apt install libxc-dev" to install it easily using aptitude.
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LibXML2. Although the most linux distribution contains LibXML2 by default, you need developer files.
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You may want to type "apt install libxml2-dev" to install the developer files easily using aptitude.
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# Installation
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ACE-Molecule currently contains 3 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.
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Libxc is exchange-correlation libraries. Except a few functionals, most of functionals are rely on that library. To install ACE-Molecule, CMake(minimum version 2.8) is required.
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since the choice of LAPACK/BLAS/MPI/compiler for building Trilinos affects this program heavily.
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Also, default configurations used for ACE-Molecule follows the configuration that are used for Trilinos.<br>
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Note that trilinos should be compiled to support complex numbers.
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- CMake will try to use compilers and MPI used for building Trilinos package to build ACE-Molecule.<br>
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You may want to invoke, for example, "apt install cmake" to install it easily using aptitude.
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- LibXC. Version higher than 4.0.0 are required.
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Libxc is exchange-correlation libraries. Except a few functionals, most of functionals are rely on that library. To install ACE-Molecule, CMake(minimum version 2.8) is required. <br>
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You may want to invoke, for example, "apt install libxc-dev" to install it easily using aptitude.
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- LibXML2. Although the most linux distribution contains LibXML2 by default, you need developer files.<br>
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You may want to invoke, for example, "apt install libxml2-dev" to install the developer files easily using aptitude.
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For optional libraries, please refer the below list
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CUDA : If you want to enable GPU, CUDA library should be given
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MAGMA : For GPU calculations, this is optional dependency. See [Installation tutorial](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/tutorial/Installation)
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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. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization.
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- CUDA : If you want to enable GPU, CUDA library should be given
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- MAGMA : For GPU calculations, this is optional dependency. See [Installation tutorial](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/tutorial/Installation)
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- 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. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization.
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## Install Option variables for CMake
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### Mandatory variables
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- MAGMA_PATH (PATH) :
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- MKL_PATH (PATH): Path to MKL library. For DDA calculations, this should be set
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For detailed examples, see [Installation examples](/tutorial/Installation-examples).
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# Page Navigation
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### Variables
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All input variables of ACE-Molecule are written in block-structure format. More detail explanations for input variable of ACE-Molecule can be found in [Variables page](variables).
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### Tutorials
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- [Installation examples](/tutorial/Installation-examples)
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- [H<sub>2</sub><sup>+</sup> dissociation curve using KLI](/tutorial/H2-plus-dissociation)
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### Technical reports
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- [PAW initialization speed and memory](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/reports/PAW-technical-report-for-memory-and-initialization-time)
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