3.4.13. horton/gbasis/iter_gb.h – Iterators over Gaussian basis functions

class IterGB1

Public Functions

IterGB1(GBasis *gbasis)
int inc_shell()
void update_shell()
int inc_prim()
void update_prim()
void store(const double *work, double *output, long dim)

Public Members

long shell_type0
double con_coeff
double alpha0
const double *r0
const double *scales0
long ibasis0
long ishell0
long nprim0
long iprim0
long oprim0

Private Members

const GBasis *gbasis
const long *basis_offsets
class IterGB2

Public Functions

IterGB2(GBasis *gbasis)
int inc_shell()
void update_shell()
int inc_prim()
void update_prim()
void store(const double *work, double *output)
double dot(const double *work, const double *dm)

Public Members

long shell_type0
long shell_type1
double con_coeff
double alpha0
double alpha1
const double *r0
const double *r1
const double *scales0
const double *scales1
long ibasis0
long ibasis1
long ishell0
long ishell1
long nprim0
long nprim1
long iprim0
long iprim1
long oprim0
long oprim1

Private Members

const GBasis *gbasis
const long *basis_offsets
class IterGB4

Public Functions

IterGB4(GBasis *gbasis)
int inc_shell()
void update_shell()
int inc_prim()
void update_prim()
void store(const double *work, double *output)

Public Members

long shell_type0
long shell_type1
long shell_type2
long shell_type3
double con_coeff
double alpha0
double alpha1
double alpha2
double alpha3
const double *r0
const double *r1
const double *r2
const double *r3
const double *scales0
const double *scales1
const double *scales2
const double *scales3
long ibasis0
long ibasis1
long ibasis2
long ibasis3
long ishell0
long ishell1
long ishell2
long ishell3
long ishell3_max
long nprim0
long nprim1
long nprim2
long nprim3
long iprim0
long iprim1
long iprim2
long iprim3
long oprim0
long oprim1
long oprim2
long oprim3

Private Members

const GBasis *gbasis
const long *basis_offsets