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29 #ifndef BASISSET_HEADER
30 #define BASISSET_HEADER
35 #define MAX_NO_OF_ATOM_TYPES 100
37 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
38 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
40 #if BASIS_FUNC_POLY_MAX_DEGREE<6
41 #define MAX_NO_OF_SHELLS_PER_ATOM 44
43 #define MAX_NO_OF_SHELLS_PER_ATOM 88
46 #define MAX_NO_OF_CONTR 44