update readme for new installation options.

Author: QG-phy

README.md

@@ -21,6 +21,7 @@
 Installing **DeePTB** is straightforward. We recommend using a virtual environment for dependency management.
 
 ### Requirements
+- Cmake 3.17 or later.
 - Python 3.8 or later.
 - Torch 1.13.0 or later ([PyTorch Installation](https://pytorch.org/get-started/locally)).
 - ifermi (optional, for 3D fermi-surface plotting).
@@ -45,6 +46,20 @@ Installing **DeePTB** is straightforward. We recommend using a virtual environme
    pip install .
    ```
 
+### Install optical response module
+1. Ensure you have the intel MKL library installed.
+
+2. Clone the repository:
+   ```bash
+   git clone https://github.com/deepmodeling/DeePTB.git
+   ```
+3. Navigate to the root directory and install DeePTB:
+   ```bash
+   cd DeePTB
+   BUILD_FORTRAN=ON USE_INTEL=ON USE_OPENMP=ON pip install .
+   ```
+   Note: by default, the optical response module is not installed. To install it, you need to set the `BUILD_FORTRAN=ON` flag. The `USE_INTEL=ON` flag is used to enable the Intel MKL library, and the `USE_OPENMP=ON` flag is used to enable OpenMP parallelization. Both `USE_INTEL` and `USE_OPENMP` are `ON` by default.
+
 ## Usage
 For a comprehensive guide and usage tutorials, visit [our documentation website](https://deeptb.readthedocs.io/en/latest/).
 

pyproject.toml

@@ -69,8 +69,8 @@ provider = "scikit_build_core.metadata.setuptools_scm"
 [tool.scikit-build.cmake.define]
 CMAKE_POSITION_INDEPENDENT_CODE = "ON"
 BUILD_FORTRAN = {env="BUILD_FORTRAN", default="OFF"}
-USE_OPENMP = {env="USE_OPENMP", default="OFF"}
-USE_INTEL = {env="USE_INTEL", default="OFF"}
+USE_OPENMP = {env="USE_OPENMP", default="ON"}
+USE_INTEL = {env="USE_INTEL", default="ON"}
 # FORTRAN_COMPILER = {env="FORTRAN_COMPILER", default=""}
 CMAKE_C_COMPILER = "icx"
 CMAKE_Fortran_COMPILER = "ifx"