5 #ifndef _chemistry_qc_psi_file11_h 6 #define _chemistry_qc_psi_file11_h 12 #include<util/ref/ref.h> 13 #include<chemistry/molecule/molecule.h> 14 #include<chemistry/qc/basis/basis.h> 31 void skip_lines(
int n);
42 int get_natom(
int entry);
43 double get_energy(
int entry);
44 double get_coord(
int entry,
int atom,
int xyz);
45 double get_grad(
int entry,
int atom,
int xyz);
The base class for all reference counted objects.
Definition: ref.h:194
PsiFile11 is a Psi gradient file.
Definition: psifile11.h:23