示例#1
0
    def analyze(self):
        """
        read ao overlap matrix
        """
        gau = gau_parser(self.config)
        gau.get_ao()

        return
示例#2
0
    def analyze(self):
        """
        for surface hopping like calc., the required QC information was extraced.
        """
        gau = gau_parser(self.config)        
        # @check correction first
        gau.get_td()

        return
示例#3
0
    def analyze(self):
        """
        for surface hopping like calc., the required QC information was extraced.
        """
        gau = gau_parser(self.config)        
        # @check correction first
        gau.get_td_dat()

        return
示例#4
0
文件: gau_zero.py 项目: xielm12/JADE
 def analyze(self):
     """
     extract data used for surface hopping dynamics., 
     the required QC information was extraced.
     """
     gau = gau_parser(self.config)        
     # @check correction first
     gau.get_td_dat()
  
     return
示例#5
0
文件: gau_zero.py 项目: xuanleng/JADE
    def analyze(self):
        """
        extract data used for surface hopping dynamics., 
        the required QC information was extraced.
        """
        gau = gau_parser(self.config)
        # @check correction first
        gau.get_td_dat()

        return