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Docs: fix typo in building PW only varient (#1508)
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caic99 committed Nov 15, 2022
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Expand Up @@ -11,10 +11,13 @@ ABACUS currently supports Linux. To compile ABACUS, please make sure that the fo
- Fortran compiler if you are building `BLAS`, `LAPACK`, `ScaLAPACK`, and `ELPA` from source file. You can use [Intel® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) or [GFortran](https://gcc.gnu.org/fortran/).
- [BLAS](http://www.netlib.org/blas/). You can use [OpenBLAS](https://www.openblas.net/).
- [LAPACK](http://www.netlib.org/lapack/).
- [ScaLAPACK](http://www.netlib.org/scalapack/) (needed by LCAO).
- [FFTW3](http://www.fftw.org/).
- [ELPA](https://elpa.mpcdf.mpg.de/) >= 2017 (needed by LCAO).
- [CEREAL](https://uscilab.github.io/cereal/) (needed by LCAO).

These requirements support the calculation of plane-wave basis in ABACUS. For LCAO basis calculation, additional components are required:

- [ScaLAPACK](http://www.netlib.org/scalapack/).
- [ELPA](https://elpa.mpcdf.mpg.de/) >= 2017.
- [CEREAL](https://uscilab.github.io/cereal/).

> GCC version 5 or later is required; Intel compilers also use GCC headers and libraries[(ref)](https://www.intel.com/content/www/us/en/develop/documentation/cpp-compiler-developer-guide-and-reference/top/compatibility-and-portability/gcc-compatibility-and-interoperability.html#gcc-compatibility-and-interoperability_GUID-52CB6FE0-83DA-4028-9EF4-0DFAF1652736).
Expand All @@ -37,11 +40,10 @@ And of course, a copy of ABACUS source code is required, which can be obtained v
- Download the latest source code without git: `wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip`
- Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases)
- If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): replacing 'github.com' with 'gitee.com' works for all the links above. e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git`
- If you do only need LCAO calculations, ScaLAPACK, ELPA, CEREAL are not needed.

## Configure

ABACUS requires a minimum `cmake` version of `3.16`. Check the version of `cmake` on your machine with:
ABACUS requires a minimum CMake version of `3.16`. Check the version of CMake on your machine with:

```bash
cmake --version
Expand All @@ -53,7 +55,7 @@ You can specify the bin path of ABACUS binary to install by `CMAKE_INSTALL_PREFI
cmake -B build -DCMAKE_INSTALL_PREFIX=${YOUR_PATH_TO_ABACUS_BINARY}
```

You can provide path of each dependent package if the package can not be automatically found by cmake.
You can provide path of each dependent package if the package can not be automatically found by CMake.
Keys `LAPACK_DIR`, `SCALAPACK_DIR`, `ELPA_DIR`, `FFTW3_DIR`, `CEREAL_INCLUDE_DIR`, `MPI_CXX_COMPILER` and `MKLROOT` are currently available to specify.
For example:

Expand All @@ -63,7 +65,7 @@ cmake -B build -DFFTW3_ROOT=/opt/fftw3

If environment variable `MKLROOT` exists, `cmake` will take MKL as a preference, i.e. not using `LAPACK` and `ScaLAPACK`. To disable MKL, unset environment variable `MKLROOT`, or pass `-DMKLROOT=OFF` to `cmake`.

If you do not prepare SCALAPACK, ELPA or CEREAL and only want to do PW calculations, LCAO can be turned off with:
If SCALAPACK, ELPA or CEREAL is absent and only require plane-wave calculations, the feature of calculating LCAO basis can be turned off with:

```bash
cmake -B build -DENABLE_LCAO=OFF
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