Psi4
optking/globals.h
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27 
32 #ifndef _opt_globals_h_
33 #define _opt_globals_h_
34 
35 const char* getIntcoFileName();
36 #define FILENAME_INTCO_DAT getIntcoFileName()
37 
38 #include <cstdio>
39 
40 #include "package.h"
41 #if defined(OPTKING_PACKAGE_PSI)
42  #include "psi4/psi4-dec.h"
43 #endif
44 
45 #ifdef EXTERN
46 #undef EXTERN
47 #define EXTERN extern
48 #else
49 #define EXTERN
50 #endif
51 
52 namespace opt {
53  EXTERN std::string psi_outfile;
55 
56  int read_natoms(void);
57 }
58 
59 
60 // symmetric matrix offset lookup array
61 #define IOFF_MAX 32641
62 namespace opt {
63  EXTERN int *ioff;
64 }
65 
66 // struct holding options/parameters for optking execution
67 #include "opt_params.h"
68 namespace opt {
70 }
71 
72 // class for storage and manipulation of optimization step data
73 #include "opt_data.h"
74 namespace opt {
76 }
77 
78 #include "IRC_data.h"
79 namespace opt {
81 }
82 
83 #include "opt_except.h"
84 
85 #endif
int read_natoms(void)
Definition: geom_gradients_io.cc:71
EXTERN OPT_DATA * p_Opt_data
Definition: optking/globals.h:75
EXTERN OPT_PARAMS Opt_params
Definition: optking/globals.h:69
EXTERN FILE * qc_outfile
Definition: optking/globals.h:54
EXTERN int * ioff
Definition: optking/globals.h:63
const char * getIntcoFileName()
Definition: getIntcoFileName.cc:44
EXTERN std::string psi_outfile
Definition: optking/globals.h:53
Definition: opt_params.h:42
Definition: IRC_data.h:99
#define EXTERN
Definition: optking/globals.h:49
Definition: opt_data.h:95
EXTERN IRC_DATA * p_irc_data
Definition: optking/globals.h:80