Psi4
Namespaces | Macros | Functions
#include <cstdio>
#include <cmath>
#include "psi4/libciomr/libciomr.h"
#include "iwl.h"
#include "iwl.hpp"
#include "psi4/libparallel/ParallelPrinter.h"
#include "psi4/libqt/qt.h"

Namespaces

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

Macros

#define MIN0(a, b)   (((a)<(b)) ? (a) : (b))
 
#define MAX0(a, b)   (((a)>(b)) ? (a) : (b))
 
#define BIGNUM   40000
 
#define EXPLICIT_IOFF(i)   ( (i) * ((i) + 1) / 2 )
 
#define INDEX2(i, j)   ( (i) >= (j) ? EXPLICIT_IOFF(i) + (j) : EXPLICIT_IOFF(j) + (i) )
 

Functions

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)
 

Macro Definition Documentation

#define BIGNUM   40000
#define EXPLICIT_IOFF (   i)    ( (i) * ((i) + 1) / 2 )
#define INDEX2 (   i,
 
)    ( (i) >= (j) ? EXPLICIT_IOFF(i) + (j) : EXPLICIT_IOFF(j) + (i) )
#define MAX0 (   a,
 
)    (((a)>(b)) ? (a) : (b))
#define MIN0 (   a,
 
)    (((a)<(b)) ? (a) : (b))