MPQC  3.0.0-alpha
psifile11.h
1 #ifndef _chemistry_qc_psi_file11_h
2 #define _chemistry_qc_psi_file11_h
3 
4 #include <fstream>
5 #include <string>
6 #include<util/ref/ref.h>
7 #include<chemistry/molecule/molecule.h>
8 #include<chemistry/qc/basis/basis.h>
9 
10 namespace sc {
11 
12 class PsiExEnv;
13 
16 
17 class PsiFile11: public RefCount {
18 
19  std::string filename_;
20  std::fstream file_;
21 
22  // No default constructor
23  PsiFile11() {};
24 
25  void skip_lines(int n);
26  void skip_entry();
27  void rewind();
28 
29  public:
30  PsiFile11(const std::string& name);
31  ~PsiFile11();
32 
33  void open();
34  void close();
35  void remove();
36  int get_natom(int entry);
37  double get_energy(int entry);
38  double get_coord(int entry, int atom, int xyz);
39  double get_grad(int entry, int atom, int xyz);
40 };
41 
42 }
43 
44 #endif
sc::PsiFile11
PsiFile11 is a Psi gradient file.
Definition: psifile11.h:17
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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