3.4.9. horton/gbasis/fns.h – Evaluation of functions expanded in a Gaussian basis

class

Inherits from GBCalculator

Subclassed by GB1DMGridFn, GB1ExpGridFn

Public Functions

GB1GridFn::GB1GridFn(long max_shell_type, long dim_work, long dim_output)

void GB1GridFn::reset(long shell_type0, const double *r0, const double *point)

void GB1GridFn::cart_to_pure()

const long GB1GridFn::get_shell_type0() const

long GB1GridFn::get_dim_work()

long GB1GridFn::get_dim_output()

virtual void GB1GridFn::add(double coeff, double alpha0, const double *scales0)
= 0

Protected Attributes

long GB1GridFn::shell_type0

const long GB1GridFn::dim_work

const long GB1GridFn::dim_output

const double *GB1GridFn::r0

const double *GB1GridFn::point

IterPow1 GB1GridFn::i1p

class

Inherits from GB1GridFn

Subclassed by GB1ExpGridOrbitalFn

Public Functions

GB1ExpGridFn::GB1ExpGridFn(long max_shell_type, long nfn, long dim_work, long dim_output)

virtual void GB1ExpGridFn::compute_point_from_exp(double *work_basis, double *coeffs, long nbasis, double *output)
= 0

Protected Attributes

long GB1ExpGridFn::nfn

class

Inherits from GB1ExpGridFn

Public Functions

GB1ExpGridOrbitalFn::GB1ExpGridOrbitalFn(long max_shell_type, long nfn, long *iorbs, long norb)

void GB1ExpGridOrbitalFn::add(double coeff, double alpha0, const double *scales0)

void GB1ExpGridOrbitalFn::compute_point_from_exp(double *work_basis, double *coeffs, long nbasis, double *output)

Protected Attributes

long *GB1ExpGridOrbitalFn::iorbs

long GB1ExpGridOrbitalFn::norb

class

Inherits from GB1GridFn

Subclassed by GB1DMGridDensityFn, GB1DMGridGradientFn, GB1DMGridKineticFn

Public Functions

GB1DMGridFn::GB1DMGridFn(long max_shell_type, long dim_work, long dim_output)

virtual void GB1DMGridFn::compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)
= 0

virtual void GB1DMGridFn::compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)
= 0

class

Inherits from GB1DMGridFn

Public Functions

GB1DMGridDensityFn::GB1DMGridDensityFn(long max_shell_type)

void GB1DMGridDensityFn::reset(long _shell_type0, const double *_r0, const double *_point)

void GB1DMGridDensityFn::add(double coeff, double alpha0, const double *scales0)

void GB1DMGridDensityFn::compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)

void GB1DMGridDensityFn::compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)

Private Members

double GB1DMGridDensityFn::poly_work[MAX_NCART_CUMUL-1]

long GB1DMGridDensityFn::offset

class

Inherits from GB1DMGridFn

Public Functions

GB1DMGridGradientFn::GB1DMGridGradientFn(long max_shell_type)

void GB1DMGridGradientFn::add(double coeff, double alpha0, const double *scales0)

void GB1DMGridGradientFn::compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)

void GB1DMGridGradientFn::compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)

class

Inherits from GB1DMGridFn

Public Functions

GB1DMGridKineticFn::GB1DMGridKineticFn(long max_shell_type)

void GB1DMGridKineticFn::add(double coeff, double alpha0, const double *scales0)

void GB1DMGridKineticFn::compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)

void GB1DMGridKineticFn::compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)

class

Inherits from GBCalculator

Subclassed by GB2DMGridHartreeFn

Public Functions

GB2DMGridFn::GB2DMGridFn(long max_shell_type)

void GB2DMGridFn::reset(long shell_type0, long shell_type1, const double *r0, const double *r1, const double *point)

void GB2DMGridFn::cart_to_pure()

const long GB2DMGridFn::get_shell_type0() const

const long GB2DMGridFn::get_shell_type1() const

virtual void GB2DMGridFn::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)
= 0

Protected Attributes

long GB2DMGridFn::shell_type0

long GB2DMGridFn::shell_type1

const double *GB2DMGridFn::r0

const double *GB2DMGridFn::r1

const double *GB2DMGridFn::point

IterPow2 GB2DMGridFn::i2p

class

Inherits from GB2DMGridFn

Public Functions

GB2DMGridHartreeFn::GB2DMGridHartreeFn(long max_shell_type)

GB2DMGridHartreeFn::~GB2DMGridHartreeFn()

void GB2DMGridHartreeFn::add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)

Private Members

double *GB2DMGridHartreeFn::work_g0

double *GB2DMGridHartreeFn::work_g1

double *GB2DMGridHartreeFn::work_g2

double *GB2DMGridHartreeFn::work_boys