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# ACE-Molecule Wiki
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**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 include 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.
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**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.
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The ACE-Molecule project is opened to anyone who has interests in testing various experimental features.
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... | ... | @@ -23,8 +23,8 @@ Long-range corrected hybrid functional calculation. For the fast and accurate re |
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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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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.
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## Excited-state calculation
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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.
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<img src="uploads/4e7232a210520d863580625f1c075c2c/toc-new.jpg" width="400">
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... | ... | @@ -36,7 +36,7 @@ ACE-Molecule developers have developed and implemented efficient and reliable ca |
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# Numerical aspects
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## Real-space method
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ACE-Molecule package support two different stencil based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer [this paper](https://aip.scitation.org/doi/abs/10.1063/1.4913569)
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ACE-Molecule package support two different stencil-based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer [this paper](https://aip.scitation.org/doi/abs/10.1063/1.4913569)
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## Pseudopotential and PAW
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ACE-Molecule uses pseudopotentials or PAW to eliminate cusp-like behavior around nuclear potential. Currently, we support Norm-conserving pseudopotentials and PAW method.
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... | ... | @@ -47,18 +47,17 @@ You may refer [this paper](https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.2 |
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## Requirements
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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 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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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.
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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.
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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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You can find Trilinos library from [the Trilinos 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 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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You can find LibXC library from [the official website, http://www.tddft.org/programs/libxc/download/](http://www.tddft.org/programs/libxc/download/)
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- **CMake**(minimum version **2.8**) is required to install 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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For optional libraries, please refer the below list
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- **CUDA**: If you want to enable **GPU**, CUDA library should be used.
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- **MAGMA**: Additional library for **GPU calculations**.(Optional) See [Installation tutorial](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/tutorial/Installation)
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- **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**.
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- **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**.
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- **LibXML2**: The library required for the **PAW** dataset parsing. Additional to the LibXML2 library, you need a developer package.<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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... | ... | @@ -84,14 +83,14 @@ CMAKE INSTALL INSTRUCTION LINK FILE - THIS Section should be separated into ANOT |
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- ENABLE_CI (BOOL): This option determines whether enabling CI or not.
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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 the Trilinos package. Additional options can be added by this option. (not recommended)
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- ENABLE_EX_DIAG (BOOL): This option will be deprecated soon. 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 the Trilinos package. This option can add additional options. (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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- EDISON (BOOL): This option will be deprecated soon. 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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- CUDA_FLAGS (STRING): nvcc options
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- MAGMA_PATH (PATH): Path to Magma library.
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- MKL_PATH (PATH): Path to MKL library. For DDA calculations, this should be used.
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- MKL_PATH (PATH): Path to MKL library. The DDA calculation requires the MKL library.
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- ACE_STATIC_LINK(BOOL): Set static building (no longer valid)
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# Manual
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All input variables of ACE-Molecule should be written in block-structure format.
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## Variables
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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](Inpute-Variables).
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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](Input-Variables).
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## Examples
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### Tutorials
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- If you needs example to run ACE-Molecule, please check [test folder](https://gitlab.com/aceteam.kaist/ACE-Molecule/tree/master/test/acceptance-test) and [pages for variables](https://gitlab.com/aceteam.kaist/ACE-Molecule/wikis/variables)
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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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* Hessian calculation
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* Build error and assert functions under Util folder |
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