/usr/include/libchkpt/config.h is in libpsi3-dev 3.4.0-6+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | #ifndef _psi3_libchkpt_config_h_
#define _psi3_libchkpt_config_h_
#ifndef MAX_ELEMNAME
#define MAX_ELEMNAME 13
#endif
#ifndef CHKPT_PREFIX_LEN
#define CHKPT_PREFIX_LEN 32
#endif
#define CHKPT_ZMAT_LABEL_LEN 20
/*--- Z-matrix entry type ---*/
struct z_entry {
int bond_atom; /* first reference atom (bond) */
int angle_atom; /* second reference atom (angle) */
int tors_atom; /* third reference atom (torsion) */
int bond_opt; /* flags indicating to optimize values */
int angle_opt;
int tors_opt;
double bond_val; /* coordinate values */
double angle_val;
double tors_val;
char bond_label[CHKPT_ZMAT_LABEL_LEN]; /* variable labels, if any */
char angle_label[CHKPT_ZMAT_LABEL_LEN];
char tors_label[CHKPT_ZMAT_LABEL_LEN];
};
/*--- Types of reference determinants ---*/
typedef enum {ref_rhf = 0, ref_uhf = 1, ref_rohf = 2, ref_tcscf = 3,
ref_rks = 4, ref_uks = 5} reftype;
#endif
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