Psi4
atom_data.h
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27 
33 #ifndef _element_to_Z_h_
34 #define _element_to_Z_h_
35 
36 #include <iostream>
37 #include <string>
38 #include <map>
39 
40 namespace opt {
41 
42 // atomic number to the atomic symbol
43 extern const char *Z_to_symbol[];
44 
45 // atomic number to default mass
46 extern const double Z_to_mass[];
47 
48 // convert symbol or name to atomic number
49 extern double Element_to_Z(std::string lbl);
50 
51 // convert isotope name to mass
52 //extern double Isotope_to_mass(std::string lbl);
53 
54 }
55 
56 #endif
const double Z_to_mass[]
Definition: atom_data.cc:56
const char * Z_to_symbol[]
Definition: atom_data.cc:44
double Element_to_Z(std::string lbl)
Definition: atom_data.cc:198