defs.py
def find_icore(self):
        """ Calculate the index of this excited atom among all the excited atoms """
        self.ind_excitation = [0] * self.natom
        for key in self.scf.iptblk:
            if 'IND_EXCITATION' in key:
                self.ind_excitation[get_index(key) - 1] = int(self.scf.iptblk[key])
        # self.para.print(self.ind_excitation) # debug
        self.ncore = sum(self.ind_excitation)
        if self.x > 0: 
            self.icore = sum(self.ind_excitation[0 : self.x])
            self.para.print('  This is the {0}th atom among {1} core-excited atoms.\n'.format(self.icore + 1, self.ncore))
 Calculate the index of this excited atom among all the excited atoms 
Calculate the index of this excited atom among all the excited atoms
Calculate the index of this excited atom among all the excited atoms
def find_icore(self):
        self.ind_excitation = [0] * self.natom
        for key in self.scf.iptblk:
            if 'IND_EXCITATION' in key:
                self.ind_excitation[get_index(key) - 1] = int(self.scf.iptblk[key])
        self.ncore = sum(self.ind_excitation)
        if self.x > 0: 
            self.icore = sum(self.ind_excitation[0 : self.x])
            self.para.print('  This is the {0}th atom among {1} core-excited atoms.\n'.format(self.icore + 1, self.ncore))
def find_icore ( self ) : self . ind_excitation = [ 0 ] * self . natom for key in self . scf . iptblk : if 'IND_EXCITATION' in key : self . ind_excitation [ get_index ( key ) - 1 ] = int ( self . scf . iptblk [ key ] ) self . ncore = sum ( self . ind_excitation ) if self . x > 0 : self . icore = sum ( self . ind_excitation [ 0 : self . x ] ) self . para . print ( '  This is the {0}th atom among {1} core-excited atoms.\n' . format ( self . icore + 1 , self . ncore ) )
Calculate the index of this excited atom among all the excited atoms
Calculate the index of this excited atom among all the excited atoms
""" Calculate the index of this excited atom among all the excited atoms """ # self.para.print(self.ind_excitation) # debug
self