Psi4
Classes | Namespaces | Functions
iwl.h File Reference
#include <cstdio>
#include "psi4/libpsio/psio.h"
#include "config.h"
#include "psi4/psi4-dec.h"

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Classes

struct  psi::iwlbuf
 

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

Functions

void psi::iwl_buf_fetch (struct iwlbuf *Buf)
 
void psi::iwl_buf_put (struct iwlbuf *Buf)
 
int psi::iwl_rdone (int itap, const char *label, double *ints, int ntri, int erase, int printflg, std::string out)
 
void psi::iwl_wrtone (int itap, const char *label, int ntri, double *onel_ints)
 
void psi::iwl_rdtwo (int itap, double *ints, int *ioff, int norbs, int nfzc, int nfzv, int printflg, std::string out)
 
void psi::iwl_wrttwo (int itap, int nbfso, double *ints, int *ioff, double toler, int printflg, std::string out)
 
void psi::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, std::string out)
 
void psi::sortbuf_pk (struct iwlbuf *Inbuf, int out_tape, int is_exch, double *ints, unsigned int fpq, unsigned int lpq, int *so2ind, int *so2sym, int *pksymoff, int printflg, std::string out)
 
void psi::iwl_buf_init (struct iwlbuf *Buf, int itape, double cutoff, int oldfile, int readflag)
 
int psi::iwl_buf_rd (struct iwlbuf *Buf, int target_pq, double *ints, int *ioff_lt, int *ioff_rt, int mp2, int printflg, std::string out)
 
int psi::iwl_buf_rd_all (struct iwlbuf *Buf, double *ints, int *ioff_lt, int *ioff_rt, int no_pq_perm, int *ioff, int printflg, std::string out)
 
int psi::iwl_buf_rd_all2 (struct iwlbuf *Buf, double **ints, int *ioff_lt, int *ioff_rt, int no_pq_perm, int *, int printflg, std::string out)
 
int psi::iwl_buf_rd_all_act (struct iwlbuf *Buf, double *ints, int *ioff_lt, int *ioff_rt, int no_pq_perm, int *ioff, int fstact, int lstact, int printflg, std::string out)
 
int psi::iwl_buf_rd_all_mp2r12a (struct iwlbuf *Buf, double *ints, int *ioff_lt, int *ioff_rt, int bra_ket_symm, int *, int printflg, std::string out)
 
void psi::iwl_buf_wrt_all (struct iwlbuf *Buf, int nbfso, double *ints, int *ioff, int printflg, std::string out)
 
void psi::iwl_buf_wrt (struct iwlbuf *Buf, int p, int q, int pq, int pqsym, double *arr, int rmax, int *ioff, int *orbsym, int *firsti, int *lasti, int printflag, std::string out)
 
void psi::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, std::string out)
 
void psi::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, std::string out)
 
void psi::iwl_buf_flush (struct iwlbuf *Buf, int lastbuf)
 
void psi::iwl_buf_close (struct iwlbuf *Buf, int keep)
 
void psi::iwl_buf_wrt_arr (struct iwlbuf *Buf, double *arr, int *p, int *q, int *r, int *s, long int size)
 
void psi::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 psi::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 psi::iwl_buf_rd_arr (struct iwlbuf *Buf, int target_pq, double *ints, int *rlist, int *slist, int *size, int *ioff, int printflg, std::string out)
 
int psi::iwl_buf_rd_arr2 (struct iwlbuf *Buf, double *ints, int *plist, int *qlist, int *rlist, int *slist, int *size, int *ioff, int printflg, std::string out)
 
void psi::iwl_buf_wrt_arr2 (struct iwlbuf *Buf, double *arr, int p, int q, int *rlist, int *slist, int size, int printflag, std::string out)
 
void psi::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, std::string out)
 
void psi::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, std::string out)
 
void psi::iwl_buf_wrt_val (struct iwlbuf *Buf, int p, int q, int r, int s, double value, int printflag, std::string out, int dirac)
 
void psi::iwl_buf_wrt_val_SI (struct iwlbuf *Buf, short int p, short int q, short int r, short int s, double value, int printflag, std::string out, int dirac)