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

class

Public Functions

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

Public Members

long IterGB1::shell_type0
double IterGB1::con_coeff
double IterGB1::alpha0
const double *IterGB1::r0
const double *IterGB1::scales0
long IterGB1::ibasis0
long IterGB1::ishell0
long IterGB1::nprim0
long IterGB1::iprim0
long IterGB1::oprim0

Private Members

const GBasis *IterGB1::gbasis
const long *IterGB1::basis_offsets
class

Public Functions

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

Public Members

long IterGB2::shell_type0
long IterGB2::shell_type1
double IterGB2::con_coeff
double IterGB2::alpha0
double IterGB2::alpha1
const double *IterGB2::r0
const double *IterGB2::r1
const double *IterGB2::scales0
const double *IterGB2::scales1
long IterGB2::ibasis0
long IterGB2::ibasis1
long IterGB2::ishell0
long IterGB2::ishell1
long IterGB2::nprim0
long IterGB2::nprim1
long IterGB2::iprim0
long IterGB2::iprim1
long IterGB2::oprim0
long IterGB2::oprim1

Private Members

const GBasis *IterGB2::gbasis
const long *IterGB2::basis_offsets
class

Public Functions

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

Public Members

long IterGB4::shell_type0
long IterGB4::shell_type1
long IterGB4::shell_type2
long IterGB4::shell_type3
double IterGB4::con_coeff
double IterGB4::alpha0
double IterGB4::alpha1
double IterGB4::alpha2
double IterGB4::alpha3
const double *IterGB4::r0
const double *IterGB4::r1
const double *IterGB4::r2
const double *IterGB4::r3
const double *IterGB4::scales0
const double *IterGB4::scales1
const double *IterGB4::scales2
const double *IterGB4::scales3
long IterGB4::ibasis0
long IterGB4::ibasis1
long IterGB4::ibasis2
long IterGB4::ibasis3
long IterGB4::ishell0
long IterGB4::ishell1
long IterGB4::ishell2
long IterGB4::ishell3
long IterGB4::ishell3_max
long IterGB4::nprim0
long IterGB4::nprim1
long IterGB4::nprim2
long IterGB4::nprim3
long IterGB4::iprim0
long IterGB4::iprim1
long IterGB4::iprim2
long IterGB4::iprim3
long IterGB4::oprim0
long IterGB4::oprim1
long IterGB4::oprim2
long IterGB4::oprim3

Private Members

const GBasis *IterGB4::gbasis
const long *IterGB4::basis_offsets