source: ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/psifile11.h@ a786a4

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Last change on this file since a786a4 was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 892 bytes
Line 
1#ifdef __GNUG__
2#pragma interface
3#endif
4
5#ifndef _chemistry_qc_psi_file11_h
6#define _chemistry_qc_psi_file11_h
7
8using namespace std;
9
10#include <fstream>
11#include <string>
12#include<util/ref/ref.h>
13#include<chemistry/molecule/molecule.h>
14#include<chemistry/qc/basis/basis.h>
15
16namespace sc {
17
18class PsiExEnv;
19
20///////////////////////////////////////////////////
21/// PsiFile11 is a Psi gradient file
22
23class PsiFile11: public RefCount {
24
25 string filename_;
26 std::fstream file_;
27
28 // No default constructor
29 PsiFile11() {};
30
31 void skip_lines(int n);
32 void skip_entry();
33 void rewind();
34
35 public:
36 PsiFile11(const string& name);
37 ~PsiFile11();
38
39 void open();
40 void close();
41 void remove();
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);
46};
47
48}
49
50#endif
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