wien2k:インストール_21.1
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wien2k:インストール_21.1 [2021/04/29 15:28] koudai [コンパイル（Ubuntu20.04 + WIEN2k_21.1 + Intel OneAPI 2021.1）] |
wien2k:インストール_21.1 [2021/04/29 15:36] koudai [準備] |
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| Line 5: | Line 5: | ||
| * tcsh | * tcsh | ||
| * XCrySDen | * XCrySDen | ||
| - | * MPIでコンパイルしたFFTW3 | + | * MPIでコンパイルした[[数値計算ライブラリ: |
| * FFTWをビルドする際に< | * FFTWをビルドする際に< | ||
| * C/ | * C/ | ||
| Line 46: | Line 46: | ||
| - Specify LIBXC settings | - Specify LIBXC settings | ||
| - [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | - [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | ||
| - | * もしもいろいろな交換相関汎関数を使って遊びたいという人がいればyを指定して次のようにする（Libxcをインストールしていること） | + | * 通常はWIEN2kに実装されている交換相関汎関数で十分だが、いろいろ変えて遊びたいのであればyを指定して次のようにする（Libxcをインストールしていること） |
| - [Do you want to automatically search for LIBXC installations? | - [Do you want to automatically search for LIBXC installations? | ||
| - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/lib64, /usr/local and /opt will be searched as default):] Enter | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/lib64, /usr/local and /opt will be searched as default):] Enter | ||
| Line 52: | Line 52: | ||
| - Specify FFTW settings | - Specify FFTW settings | ||
| - [Do you want to automatically search for FFTW installations? | - [Do you want to automatically search for FFTW installations? | ||
| - | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): | + | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): |
| - [Do you want to use a FFTW version from the list above? (Y,n):] y | - [Do you want to use a FFTW version from the list above? (Y,n):] y | ||
| - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | ||
wien2k/インストール_21.1.txt · Last modified: 2022/11/30 17:53 by koudai
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