Update README.md

README.md

 # DeePKS-kit
 
-DeePKS-kit is a program to generate accurate energy functionals for quantum chemistry systems,
-for both perturbative scheme (DeePHF) and self-consistent scheme (DeePKS).
+# 模型介绍
+DeePKS-kit是一个为量子化学系统生成精确能量泛函的程序
+
+# 模型结构
+
+DeePKS-kit架构和工作流程的示意图[1]。上图：整个迭代学习过程的主要步骤。左下：神经网络（NN）能量泛数的训练。描述符由给定的分子轨道计算出来，并用作神经网络模型的输入。使用PyTorch库实现了随机梯度体面（SGD）训练。右下：求解广义的Kohn-Sham自洽场（自洽场）方程。XC电位是根据训练后的神经网络函数计算出来的。该求解器被实现为PySCF库的一个新类。
 
 The program provides a command line interface `deepks` that contains five sub-commands, 
 - `train`: train an neural network based post-HF energy functional model
@@ -10,6 +14,8 @@ The program provides a command line interface `deepks` that contains five sub-co
 - `stats`: collect and print statistics of the SCF the results
 - `iterate`: iteratively train an self-consistent model by combining four commands above
 
+# 数据集
+
 ## Installation
 
 DeePKS-kit is a pure python library so it can be installed following the standard `git clone` then `pip install` procedure. Note that the two main requirements `pytorch` and `pyscf` will not be installed automatically so you will need to install them manually in advance. Below is a more detailed instruction that includes installing the required libraries in the environment.