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¶