... | ... | @@ -5,7 +5,7 @@ The ACE-Molecule project is opened to anyone who has interests in testing variou |
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# Main features
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## Large-scale electronic structure simulation
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ACE-Molecule mainly targets efficient electronic structure calculation of large molecular or condensed-matter system.
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ACE-Molecule mainly targets the efficient electronic structure calculation of large molecular or condensed-matter system.
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You can refer [parallelizaiton test issue page](https://gitlab.com/aceteam.kaist/ACE-Molecule/issues/47)
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... | ... | @@ -19,8 +19,8 @@ Silver nanocluster (Ag<sub>12431</sub>, ~9nm) polarizability calculation with AD |
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<img src="uploads/150d54d3c4a4179e01663d382e356e80/Li-graphdiyne4.JPG" width="250">
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Long-range corrected hybrid functional calculation using the 2-Gau method.
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* [LC-wPBE(2Gau) original paper. J.-W. Song and K. Hirao, J. Chem. Phys. 143, 144112 (2015)](https://aip.scitation.org/doi/abs/10.1063/1.4932687)
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Long-range corrected hybrid functional calculation. For the fast and accurate result, we adopt LC-wPBE(2Gau) functional and implemented in this program.
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* [LC-wPBE(2Gau) functional. J.-W. Song and K. Hirao, J. Chem. Phys. 143, 144112 (2015)](https://aip.scitation.org/doi/abs/10.1063/1.4932687)
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* [Li-adsorption on the graphdiyne flake](https://pubs.acs.org/doi/10.1021/acsami.8b03482)
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## Excited state calculation
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The following library and programs are required to install ACE-Molecule.
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- **Trilinos** library. Version higher than **12.0.1** have been tested for this program.
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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 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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Although Trilinos package can be found on various 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 profoundly.
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Also, default configurations used for ACE-Molecule follows the setting that is used for Trilinos.<br>
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Note that Trilinos library should be compiled to support complex numbers.
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Trilinos library can be downloaded from [the official website, https://trilinos.org/download/](https://trilinos.org/download/)
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- **LibXC** library. Version higher than 4.0.0 are required.
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Libxc is exchange-correlation libraries. Except for few functionals, most of the functionals are rely on that library.
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Libxc is exchange-correlation libraries. Except for a few functionals, most of the functionals are rely on that library.
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LibXC library can be downloaded from [the official website, http://www.tddft.org/programs/libxc/download/](http://www.tddft.org/programs/libxc/download/)
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... | ... | @@ -85,7 +85,7 @@ CMAKE INSTALL INSTRUCTION LINK FILE - THIS Section should be separated into ANOT |
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- ENABLE_MAGMA (BOOL): This option determines whether enabling MAGMA or not. Magma should be compiled as a shared library form (.so)
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- ENABLE_SCALAPACK (BOOL): This option determines whether enabling ScaLAPACK (experimental option)
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- ENABLE_EX_DIAG (BOOL): This option will be depreciated in the near future. Compiles and enables BlockKrylovSchur and BlockDavidson solver from Trilinos Anasazi.
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- CMAKE_CXX_FLAGS (STRING): ACE-Molecule automatically uses CXX FLAGS used when compiling Trilinos package. Additional options can be added by this option. (not recommended)
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- CMAKE_CXX_FLAGS (STRING): ACE-Molecule automatically uses CXX FLAGS used when compiling the Trilinos package. Additional options can be added by this option. (not recommended)
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- GSL_PATH (PATH): Path to GSL library (currently supports static linking only).
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- EDISON (BOOL): This option will be depreciated in the near future. Compiles for EDISON version. Some inputs are modified and add default values.
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- CUDA_TOOLKIT_ROOT_DIR (PATH): This parameter turn enable GPU calculations
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... | ... | @@ -120,4 +120,3 @@ All input variables of ACE-Molecule should be written in block-structure format. |
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# TODO list
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* unrestricted TDDFT feature
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* Build error and assert functions under Util folder |
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