/usr/include/libiwl/iwl.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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 | /*
** IWL.H
** Header file for Integrals With Labels Library
**
** David Sherrill
** Center for Computational Quantum Chemistry, UGA
**
*/
#ifndef _psi_src_lib_libiwl_iwl_h_
#define _psi_src_lib_libiwl_iwl_h_
#include <cstdio>
#include <libpsio/psio.h>
#include "config.h"
#ifdef __cplusplus
extern "C" {
#endif
struct iwlbuf {
int itap; /* tape number for input file */
psio_address bufpos; /* current page/offset */
int ints_per_buf; /* integrals per buffer */
int bufszc; /* buffer size in characters (bytes) */
double cutoff; /* cutoff value for writing */
int lastbuf; /* is this the last IWL buffer? 1=yes,0=no */
int inbuf; /* how many ints in current buffer? */
int idx; /* index of integral in current buffer */
Label *labels; /* pointer to where integral values begin */
Value *values; /* integral values */
};
void iwl_buf_fetch(struct iwlbuf *Buf);
void iwl_buf_put(struct iwlbuf *Buf);
int iwl_rdone(int itap, const char *label, double *ints, int ntri, int erase,
int printflg, FILE *outfile);
void iwl_wrtone(int itap, const char *label, int ntri, double *onel_ints);
void iwl_rdtwo(int itap, double *ints, int *ioff, int norbs,
int nfzc, int nfzv, int printflg, FILE *outfile);
void iwl_wrttwo(int itap, int nbfso, double *ints, int *ioff,
double toler, int printflg, FILE *outfile);
void sortbuf(struct iwlbuf *inbuf, struct iwlbuf *outbuf,
double *ints, int fpq, int lpq, int *ioff, int *ioff2,
int nbfso, int elbert, int intermediate, int no_pq_perm,
int qdim, int add, int printflg, FILE *outfile);
void iwl_buf_init(struct iwlbuf *Buf, int intape, double cutoff,
int oldfile, int readflag);
int iwl_buf_rd(struct iwlbuf *Buf, int target_pq, double *ints,
int *ioff_lt, int *ioff_rt, int mp2, int printflg, FILE *outfile);
int iwl_buf_rd_all(struct iwlbuf *Buf, double *ints,
int *ioff_lt, int *ioff_rt, int mp2, int *ioff,
int printflg, FILE *outfile);
int iwl_buf_rd_all2(struct iwlbuf *Buf, double **ints,
int *ioff_lt, int *ioff_rt, int no_pq_perm, int *ioff,
int printflg, FILE *outfile);
int iwl_buf_rd_all_act(struct iwlbuf *Buf, double *ints,
int *ioff_lt, int *ioff_rt, int mp2, int *ioff,
int fstact, int lstact, int printflg, FILE *outfile);
int iwl_buf_rd_all_mp2r12a(struct iwlbuf *Buf, double *ints,
int *ioff_lt, int *ioff_rt, int bra_ket_symm, int *ioff,
int printflg, FILE *outfile);
void iwl_buf_wrt_all(struct iwlbuf *Buf, int nbfso, double *ints,
int *ioff, int printflg, FILE *outfile);
void iwl_buf_wrt(struct iwlbuf *Buf, int p, int q, int pq, int pqsym,
double *arr, int rmax, int *active, int *ioff, int *orbsym, int *firsti,
int *lasti, int sortby_rs, int printflag, FILE *outfile);
void iwl_buf_wrt_mp2(struct iwlbuf *Buf, int p, int q, int pq,
int pqsym, double **arr, int rsym, int *firstr, int *lastr,
int *firsts, int *lasts, int *occ, int *vir, int *ioff,
int printflag, FILE *outfile);
void iwl_buf_wrt_mp2r12a(struct iwlbuf *Buf, int p, int q, int pq,
int pqsym, double **arr, int rsym, int *firstr, int *lastr,
int *firsts, int *lasts, int *occ, int bra_ket_symm, int *ioff,
int printflag, FILE *outfile);
void iwl_buf_flush(struct iwlbuf *Buf, int lastbuf);
void iwl_buf_close(struct iwlbuf *Buf, int keep);
void iwl_buf_toend(struct iwlbuf *Buf);
void iwl_buf_wrt_arr(struct iwlbuf *Buf, double *arr, int *p, int *q,
int *r, int *s, long int size);
void iwl_buf_wrt_arr_SI(struct iwlbuf *Buf, double *arr,
short int *p, short int *q, short int *r, short int *s, int size);
void iwl_buf_wrt_arr_SI_nocut(struct iwlbuf *Buf, double *arr,
short int *p, short int *q, short int *r, short int *s, int size);
int iwl_buf_rd_arr(struct iwlbuf *Buf, int target_pq, double *ints,
int *rlist, int *slist, int *size, int *ioff,
int printflg, FILE *outfile);
int iwl_buf_rd_arr2(struct iwlbuf *Buf, double *ints, int *plist,
int *qlist, int *rlist, int *slist, int *size, int *ioff,
int printflg, FILE *outfile);
void iwl_buf_wrt_arr2(struct iwlbuf *Buf, double *arr, int p, int q,
int *rlist, int *slist, int size, int printflag, FILE *outfile);
void iwl_buf_wrt_mat(struct iwlbuf *Buf, int ptr, int qtr,
double **mat, int rfirst, int rlast, int sfirst, int slast,
int *reorder, int reorder_offset, int printflag, int *ioff,
FILE *outfile);
void iwl_buf_wrt_mat2(struct iwlbuf *Buf, int ptr, int qtr,
double **mat, int rfirst, int rlast, int sfirst, int slast,
int *reorder, int reorder_offset, int printflag, int *ioff,
FILE *outfile);
void iwl_buf_wrt_val(struct iwlbuf *Buf, int p, int q, int r, int s,
double value, int printflag, FILE *outfile, int dirac);
void iwl_buf_wrt_val_SI(struct iwlbuf *Buf, short int p, short int q,
short int r, short int s, double value, int printflag,
FILE *outfile, int dirac);
#ifdef __cplusplus
}
#endif
#endif /* end _psi_src_lib_libiwl_iwl_h */
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